diff --git a/README.md b/README.md index 3546949fe351f37fca3ff9eae668c8324be46811..78b0f7c41c568a0d4cdb82590cb925c2d6b20d94 100644 --- a/README.md +++ b/README.md @@ -23,6 +23,7 @@ Datasets of input files for Wannier functions. - `SnSe2`: tin diselenide, 3D material - `CuBr2`: copper bromide, 3D material - `GaAs`: gallium arsenide +- `TiO2`: titanium dioxide, for MRWF with cubic-6-neighbors `nnkp` file ## Why this repo? diff --git a/datasets/TiO2/TiO2.amn b/datasets/TiO2/TiO2.amn new file mode 100644 index 0000000000000000000000000000000000000000..2d26b6aeebdcee8990ffa1c269c7e1dd8744faba --- /dev/null +++ b/datasets/TiO2/TiO2.amn @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c6151578b6febdd9d2b062c9d61ae3f122545b0d70542b567447bb9884a975b1 +size 13044195 diff --git a/datasets/TiO2/TiO2.chk b/datasets/TiO2/TiO2.chk new file mode 120000 index 0000000000000000000000000000000000000000..d261c067810676f4be5de9f5bd95610e3137cf7a --- /dev/null +++ b/datasets/TiO2/TiO2.chk @@ -0,0 +1 @@ +outputs/TiO2.chk \ No newline at end of file diff --git a/datasets/TiO2/TiO2.eig b/datasets/TiO2/TiO2.eig new file mode 100644 index 0000000000000000000000000000000000000000..89849ce478598187a19efd560fdf9f8dad811957 --- /dev/null +++ b/datasets/TiO2/TiO2.eig @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4847fa1046ca903563d8c292ecb1c8182bbfcd499f739f27350374725d73750e +size 292032 diff --git a/datasets/TiO2/TiO2.mmn b/datasets/TiO2/TiO2.mmn new file mode 100644 index 0000000000000000000000000000000000000000..ca9adec9dac98dab49ca3e7d1b26d74ba78b6c40 --- /dev/null +++ b/datasets/TiO2/TiO2.mmn @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f1cabfe4a5f46e26c65f29ff5dc5caf2d5cc0f2c5412ad9bef97891c20036544 +size 72181539 diff --git a/datasets/TiO2/TiO2.win b/datasets/TiO2/TiO2.win new file mode 100644 index 0000000000000000000000000000000000000000..032650588db2c40404adb2447082aca55eead118 --- /dev/null +++ b/datasets/TiO2/TiO2.win @@ -0,0 +1,343 @@ +num_wann = 26 +num_bands = 26 +exclude_bands = 1-8 +mp_grid = 6 6 8 + +fermi_energy = 8.2941 + +auto_projections = true + +dis_conv_tol = 1d-10 +conv_tol = 1d-10 +dis_num_iter = 4000 +num_iter = 4000 +conv_window = 3 +num_cg_steps = 200 + +# restart = plot +write_tb = true +bands_plot = true + +# write_u_matrices = true + +begin atoms_cart +angstrom +Ti 1.8912698 1.8912698 4.8075108 +Ti 0.0000000 1.8912698 2.4037554 +O 0.0000000 1.8912698 4.3955275 +O 0.0000000 0.0000000 1.9917722 +O 0.0000000 1.8912698 0.4119832 +O 0.0000000 0.0000000 7.6232494 +end atoms_cart + +begin unit_cell_cart +ang + -1.8912698 1.8912698 4.8075108 + 1.8912698 -1.8912698 4.8075108 + 1.8912698 1.8912698 -4.8075108 +end unit_cell_cart + +begin kpoint_path +G 0.00000 0.00000 0.00000 X -0.50000 0.50000 0.00000 +X -0.50000 0.50000 0.00000 Y -0.50000 0.50000 -0.07738 +Y -0.50000 0.50000 -0.07738 S -0.28869 0.28869 -0.28869 +S -0.28869 0.28869 -0.28869 G 0.00000 0.00000 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b/datasets/TiO2/cond/TiO2_split.amn new file mode 100644 index 0000000000000000000000000000000000000000..eae6bcb67392279210ac4c47828af6f9fdab7b9c --- /dev/null +++ b/datasets/TiO2/cond/TiO2_split.amn @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4c7f6f9194c1429e6b64a67a307a650c8330759ee2d5e9d03601f31beabd1929 +size 3893886 diff --git a/datasets/TiO2/inputs/TiO2.win b/datasets/TiO2/inputs/TiO2.win new file mode 120000 index 0000000000000000000000000000000000000000..1ae948bfb3419955830d1852c86e1b410fca32e1 --- /dev/null +++ b/datasets/TiO2/inputs/TiO2.win @@ -0,0 +1 @@ +../TiO2.win \ No newline at end of file diff --git a/datasets/TiO2/inputs/TiO2_cubic.nnkp b/datasets/TiO2/inputs/TiO2_cubic.nnkp new file mode 100644 index 0000000000000000000000000000000000000000..5be839e73bb9ac003c294f6c5e92c9645a1fa44e --- /dev/null +++ b/datasets/TiO2/inputs/TiO2_cubic.nnkp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27ca227679823b171c01d060ae9372cfdbcdc2d9c9aa03816b5cc4f15f06da7d +size 73972 diff --git a/datasets/TiO2/inputs/bands.in b/datasets/TiO2/inputs/bands.in new file mode 100644 index 0000000000000000000000000000000000000000..c0815a982f2adf48c3f39687306a28977df1cf01 --- /dev/null +++ b/datasets/TiO2/inputs/bands.in @@ -0,0 +1,665 @@ +&CONTROL + calculation = 'bands' + outdir = './out/' + prefix = 'TiO2' + pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/' + restart_mode = 'from_scratch' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 0.02 + ecutrho = 400 + ecutwfc = 50 + ibrav = 0 + nat = 6 + nbnd = 64 + ntyp = 2 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 1d-10 + diago_full_acc = .true. + electron_maxstep = 80 + mixing_beta = 0.4 + startingpot = 'file' +/ +ATOMIC_SPECIES +Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF +O 15.999 O.pbesol-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS angstrom +Ti 1.8912698 1.8912698 4.8075108 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b/datasets/TiO2/inputs/nscf.in @@ -0,0 +1,332 @@ +&CONTROL + calculation = 'bands' + outdir = './out/' + prefix = 'TiO2' + pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/' + restart_mode = 'from_scratch' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 0.02 + ecutrho = 400 + ecutwfc = 50 + ibrav = 0 + nat = 6 + nbnd = 34 + ntyp = 2 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 1d-10 + diago_full_acc = .true. + electron_maxstep = 80 + mixing_beta = 0.4 + startingpot = 'file' +/ +ATOMIC_SPECIES +Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF +O 15.999 O.pbesol-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS angstrom +Ti 1.8912698 1.8912698 4.8075108 +Ti 0.0000000 1.8912698 2.4037554 +O 0.0000000 1.8912698 4.3955275 +O 0.0000000 0.0000000 1.9917722 +O 0.0000000 1.8912698 0.4119832 +O 0.0000000 0.0000000 7.6232494 +CELL_PARAMETERS angstrom + -1.8912698 1.8912698 4.8075108 + 1.8912698 -1.8912698 4.8075108 + 1.8912698 1.8912698 -4.8075108 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0000000000000000000000000000000000000000..6b1fe0b7ade03517f2fe3a7f0a7c5224f7d18180 --- /dev/null +++ b/datasets/TiO2/inputs/p2w.in @@ -0,0 +1,7 @@ +&INPUTPP + outdir = './out/' + prefix = 'TiO2' + seedname = 'TiO2' + atom_proj = .true. + atom_proj_exclude = 1 2 3 4 5 11 12 13 14 15 +/ diff --git a/datasets/TiO2/inputs/p2w_cubic.in b/datasets/TiO2/inputs/p2w_cubic.in new file mode 100644 index 0000000000000000000000000000000000000000..9fb58362a8e6809a7fa484a1606c59d9519ff8aa --- /dev/null +++ b/datasets/TiO2/inputs/p2w_cubic.in @@ -0,0 +1,7 @@ +&INPUTPP + outdir = './out/' + prefix = 'TiO2' + seedname = 'TiO2_cubic' + write_amn = .false. + write_eig = .false. +/ diff --git a/datasets/TiO2/inputs/run.sh b/datasets/TiO2/inputs/run.sh new file mode 100755 index 0000000000000000000000000000000000000000..fe006f2b54094d429a37326eff4697dabc2da43f --- /dev/null +++ b/datasets/TiO2/inputs/run.sh @@ -0,0 +1,51 @@ +#!/bin/bash + +set -e + +NP=8 +NK=4 + +PWX=pw.x +W90X=wannier90.x +P2WX=pw2wannier90.x + +F='scf' +mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out +mv $F.out ../outputs/$F.out + +F='bands' +mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out +cp out/TiO2.xml ../outputs/qe_bands.xml +mv $F.out ../outputs/$F.out + +F='nscf' +mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out +mv $F.out ../outputs/$F.out + +F='TiO2' +mpirun -n $NP $W90X -pp $F + +F='p2w' +mpirun -n $NP $P2WX -nk $NK -in $F.in > $F.out +mv $F.out ../outputs/$F.out + +F='TiO2' +mpirun -n $NP $W90X $F +mv *.wout $F.nnkp *.chk *_band.* *_tb.dat *_wsvec.dat ../outputs/ +mv *.mmn *.amn *.eig ../ + +# pw2wan for cubic neighbors +F='p2w_cubic' +mpirun -n $NP $P2WX -nk $NK -in $F.in > $F.out +mv $F.out ../outputs/$F.out +mv *.mmn ../ + +# Here we need to call Wannier.mrwf to split it into val and cond. Skipped. + +for d in val cond; do + cd ../$d + F='TiO2' + mpirun -n $NP $W90X $F + mkdir -p ../outputs/$d + mv *.wout *.chk *_band.* *_tb.dat *_wsvec.dat ../outputs/$d +done diff --git a/datasets/TiO2/inputs/scf.in b/datasets/TiO2/inputs/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e1c606550ce1d4d93057b560355f5d40ce063a7a --- /dev/null +++ b/datasets/TiO2/inputs/scf.in @@ -0,0 +1,40 @@ +&CONTROL + calculation = 'scf' + outdir = './out/' + prefix = 'TiO2' + pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 0.02 + ecutrho = 400 + ecutwfc = 50 + ibrav = 0 + nat = 6 + ntyp = 2 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 1d-10 + electron_maxstep = 80 + mixing_beta = 0.4 +/ +ATOMIC_SPECIES +Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF +O 15.999 O.pbesol-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS angstrom +Ti 1.8912698 1.8912698 4.8075108 +Ti 0.0000000 1.8912698 2.4037554 +O 0.0000000 1.8912698 4.3955275 +O 0.0000000 0.0000000 1.9917722 +O 0.0000000 1.8912698 0.4119832 +O 0.0000000 0.0000000 7.6232494 +CELL_PARAMETERS angstrom + -1.8912698 1.8912698 4.8075108 + 1.8912698 -1.8912698 4.8075108 + 1.8912698 1.8912698 -4.8075108 +K_POINTS automatic +6 6 8 0 0 0 diff --git a/datasets/TiO2/outputs/TiO2.chk b/datasets/TiO2/outputs/TiO2.chk new file mode 100644 index 0000000000000000000000000000000000000000..00d04b5fbb6e7b0b41fdede12d9472d9459ebade --- /dev/null +++ b/datasets/TiO2/outputs/TiO2.chk @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:faa29eeab507ef947ab040eb03f5cf5a7803088588f12c0d7ee4f224e77486fc +size 34273233 diff --git a/datasets/TiO2/outputs/TiO2.nnkp b/datasets/TiO2/outputs/TiO2.nnkp new file mode 100644 index 0000000000000000000000000000000000000000..0540129e18a5a668286d7273d5ab56df47a17a51 --- /dev/null +++ b/datasets/TiO2/outputs/TiO2.nnkp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:80af40a80c94282538aa33f6adcd195696a7b5451b62ccf6640bece9188cd9b3 +size 93629 diff --git a/datasets/TiO2/outputs/TiO2.wout b/datasets/TiO2/outputs/TiO2.wout new file mode 100644 index 0000000000000000000000000000000000000000..450b95de3e249c94408e689d8eb40878c0478c02 --- /dev/null +++ b/datasets/TiO2/outputs/TiO2.wout @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6d29c08930a175cda6ca1296767b7cc22f2d76ad52362ecccf180ed0a75a701b +size 3584720 diff --git a/datasets/TiO2/outputs/TiO2.xsf b/datasets/TiO2/outputs/TiO2.xsf new file mode 100644 index 0000000000000000000000000000000000000000..905e4a137dc258efe0840c5005be7c885f058c3c --- /dev/null +++ b/datasets/TiO2/outputs/TiO2.xsf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e1d6e7459fb7be256a26cbce14bba5de71d07b163451b24477cef5c64cd69c4 +size 570 diff --git a/datasets/TiO2/outputs/TiO2_band.dat b/datasets/TiO2/outputs/TiO2_band.dat new file mode 100644 index 0000000000000000000000000000000000000000..9b8b46d6cde4435c7623766c2c764cb6e04795c5 --- /dev/null +++ b/datasets/TiO2/outputs/TiO2_band.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3fd855a68bce4768065f18a951ffdaa6dcdc2017f7d4a37ea2b352b34ad07b17 +size 532896 diff --git a/datasets/TiO2/outputs/TiO2_band.gnu b/datasets/TiO2/outputs/TiO2_band.gnu new file mode 100644 index 0000000000000000000000000000000000000000..0f4cf1963fe5bdb3ab627b3a2e1f0522f1e8efbe --- /dev/null +++ b/datasets/TiO2/outputs/TiO2_band.gnu @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c743ff7ad5167ee9b8b68a9de2046fa70faf4da6515940ca1bcb97aa2a48518 +size 932 diff --git a/datasets/TiO2/outputs/TiO2_band.kpt b/datasets/TiO2/outputs/TiO2_band.kpt new file mode 100644 index 0000000000000000000000000000000000000000..53e01ee1a7c6a59ebd9a86e2eda9d3a7c0ce0f21 --- /dev/null +++ b/datasets/TiO2/outputs/TiO2_band.kpt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bab54773872f811578f6a54eb04aa0f3500efb055eef4b661769211db31dd5a9 +size 26716 diff --git a/datasets/TiO2/outputs/TiO2_band.labelinfo.dat b/datasets/TiO2/outputs/TiO2_band.labelinfo.dat new file mode 100644 index 0000000000000000000000000000000000000000..b0407431bb63e0c8c87db06f59a33540d2779403 --- /dev/null +++ b/datasets/TiO2/outputs/TiO2_band.labelinfo.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9fdb9db6ea489125b9d42fde6e6de3bdc41923b15bcafa3ebb4ad64993933eb +size 1417 diff --git a/datasets/TiO2/outputs/TiO2_tb.dat b/datasets/TiO2/outputs/TiO2_tb.dat new file mode 100644 index 0000000000000000000000000000000000000000..c46d2496e3912f1b09f453996d8a50b37477af40 --- /dev/null +++ b/datasets/TiO2/outputs/TiO2_tb.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:08473946108d74addcfbd2008e274ed2198ac92cf590cb87542f4a891a31d5fd +size 33227943 diff --git a/datasets/TiO2/outputs/TiO2_wsvec.dat b/datasets/TiO2/outputs/TiO2_wsvec.dat new file mode 100644 index 0000000000000000000000000000000000000000..31b569d038440186b710a101236972ad88cd231e --- /dev/null +++ b/datasets/TiO2/outputs/TiO2_wsvec.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d4886c3332ca07cde2047b01c21dfbbd56878c705248cc7309b0269caf42f08 +size 10321729 diff --git a/datasets/TiO2/outputs/bands.out b/datasets/TiO2/outputs/bands.out new file mode 100644 index 0000000000000000000000000000000000000000..c8c394f92b35f637964f190c91017ab2bbf4c545 --- /dev/null +++ b/datasets/TiO2/outputs/bands.out @@ -0,0 +1,8980 @@ + + Program PWSCF v.7.4 starts on 13May2025 at 15:15:11 + Git branch: HEAD + Last git commit: a546703a761ccaf2e961f281526947e5269d4e69 + Last git commit date: Mon Oct 21 12:38:43 2024 +0000 + Last git commit subject: Merge branch 'master-qe-v7.4' into 'master' + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 12097 MiB available memory on the printing compute node when the environment starts + + Reading input from bands.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + Atomic positions and unit cell read from directory: + ./out/TiO2.save/ + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 4 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1466 731 217 31346 11078 1799 + Max 1467 732 218 31347 11079 1800 + Sum 2933 1463 435 62693 22157 3599 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 10.3962 a.u. + unit-cell volume = 464.1772 (a.u.)^3 + number of atoms/cell = 6 + number of atomic types = 2 + number of electrons = 48.00 + number of Kohn-Sham states= 64 + kinetic-energy cutoff = 50.0000 Ry + charge density cutoff = 400.0000 Ry + Exchange-correlation= SLA PW PSX PSC + ( 1 4 10 8 0 0 0) + + celldm(1)= 10.396236 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.343777 0.343777 0.873862 ) + a(2) = ( 0.343777 -0.343777 0.873862 ) + a(3) = ( 0.343777 0.343777 -0.873862 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.000000 1.454433 0.572173 ) + b(2) = ( 1.454433 0.000000 0.572173 ) + b(3) = ( 1.454433 1.454433 0.000000 ) + + + PseudoPot. # 1 for Ti read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/ti_pbesol_v1.4.uspp.F.UPF + MD5 check sum: 193cf2c0c3c6a4da613d69453fa7e3e9 + Pseudo is Ultrasoft + core correction, Zval = 12.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 851 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 + 1.000 1.000 + + PseudoPot. # 2 for O read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/O.pbesol-n-kjpaw_psl.0.1.UPF + MD5 check sum: 81d73d1479e654e5638b0319f0d6c2c7 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Ti 12.00 47.86700 Ti( 1.00) + O 6.00 15.99900 O ( 1.00) + + 16 Sym. Ops., with inversion, found ( 8 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 0 ) + ( 1 0 0 ) + ( -1 -1 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 0 1 ) f =( 0.2500000 ) + ( -1 -1 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( 0.5000000 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 -1 -1 ) f =( 0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 1 0 ) ( 0.5000000 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 0 ) + ( 0 -1 0 ) + ( 1 1 1 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) + ( -1 0 0 ) + ( 0 0 -1 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 1 1 1 ) f =( 0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( 0.5000000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 0 0 -1 ) f =( 0.2500000 ) + ( 1 1 1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( 0.5000000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 9 inversion + + cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( 0.5000000 ) + + cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(10) = ( 0 -1 0 ) f =( 0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 1 1 1 ) ( 0.5000000 ) + + cart. s(10) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 -1 ) + ( 1 1 1 ) + ( -1 0 0 ) + + cart. s(11) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(12) = ( 1 1 1 ) + ( 0 0 -1 ) + ( 0 -1 0 ) + + cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(13) = ( 1 0 0 ) f =( 0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 -1 -1 ) ( 0.5000000 ) + + cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(14) = ( 0 1 0 ) f =( 0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 0 0 1 ) ( 0.5000000 ) + + cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(15) = ( -1 -1 -1 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(16) = ( 0 0 1 ) + ( -1 -1 -1 ) + ( 0 1 0 ) + + cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Ti tau( 1) = ( 0.3437765 0.3437765 0.8738623 ) + 2 Ti tau( 2) = ( 0.0000000 0.3437765 0.4369312 ) + 3 O tau( 3) = ( 0.0000000 0.3437765 0.7989760 ) + 4 O tau( 4) = ( 0.0000000 0.0000000 0.3620449 ) + 5 O tau( 5) = ( 0.0000000 0.3437765 0.0748863 ) + 6 O tau( 6) = ( 0.0000000 0.0000000 1.3856798 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Ti tau( 1) = ( 1.0000000 1.0000000 1.0000000 ) + 2 Ti tau( 2) = ( 0.7500000 0.2500000 0.5000000 ) + 3 O tau( 3) = ( 0.9571521 0.4571521 0.5000000 ) + 4 O tau( 4) = ( 0.2071521 0.2071521 0.0000000 ) + 5 O tau( 5) = ( 0.5428479 0.0428479 0.5000000 ) + 6 O tau( 6) = ( 0.7928479 0.7928479 0.0000000 ) + + number of k points= 621 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032206 + k( 2) = ( 0.0072722 -0.0072722 0.0000000), wk = 0.0032206 + k( 3) = ( 0.0145443 -0.0145443 0.0000000), wk = 0.0032206 + k( 4) = ( 0.0218165 -0.0218165 0.0000000), wk = 0.0032206 + k( 5) = ( 0.0290887 -0.0290887 0.0000000), wk = 0.0032206 + k( 6) = ( 0.0363608 -0.0363608 0.0000000), wk = 0.0032206 + k( 7) = ( 0.0436330 -0.0436330 0.0000000), wk = 0.0032206 + k( 8) = ( 0.0509052 -0.0509052 0.0000000), wk = 0.0032206 + k( 9) = ( 0.0581773 -0.0581773 0.0000000), wk = 0.0032206 + k( 10) = ( 0.0654495 -0.0654495 0.0000000), wk = 0.0032206 + k( 11) = ( 0.0727217 -0.0727217 0.0000000), wk = 0.0032206 + k( 12) = ( 0.0799938 -0.0799938 0.0000000), wk = 0.0032206 + k( 13) = ( 0.0872660 -0.0872660 0.0000000), wk = 0.0032206 + k( 14) = ( 0.0945382 -0.0945382 0.0000000), wk = 0.0032206 + k( 15) = ( 0.1018103 -0.1018103 0.0000000), wk = 0.0032206 + k( 16) = ( 0.1090825 -0.1090825 0.0000000), wk = 0.0032206 + k( 17) = ( 0.1163547 -0.1163547 0.0000000), wk = 0.0032206 + k( 18) = ( 0.1236268 -0.1236268 0.0000000), wk = 0.0032206 + k( 19) = ( 0.1308990 -0.1308990 0.0000000), wk = 0.0032206 + k( 20) = ( 0.1381711 -0.1381711 0.0000000), wk = 0.0032206 + k( 21) = ( 0.1454433 -0.1454433 0.0000000), wk = 0.0032206 + k( 22) = ( 0.1527155 -0.1527155 0.0000000), wk = 0.0032206 + k( 23) = ( 0.1599876 -0.1599876 0.0000000), wk = 0.0032206 + k( 24) = ( 0.1672598 -0.1672598 0.0000000), wk = 0.0032206 + k( 25) = ( 0.1745320 -0.1745320 0.0000000), wk = 0.0032206 + k( 26) = ( 0.1818041 -0.1818041 0.0000000), wk = 0.0032206 + k( 27) = ( 0.1890763 -0.1890763 0.0000000), wk = 0.0032206 + k( 28) = ( 0.1963485 -0.1963485 0.0000000), wk = 0.0032206 + k( 29) = ( 0.2036206 -0.2036206 0.0000000), wk = 0.0032206 + k( 30) = ( 0.2108928 -0.2108928 0.0000000), wk = 0.0032206 + k( 31) = ( 0.2181650 -0.2181650 0.0000000), wk = 0.0032206 + k( 32) = ( 0.2254371 -0.2254371 0.0000000), wk = 0.0032206 + k( 33) = ( 0.2327093 -0.2327093 0.0000000), wk = 0.0032206 + k( 34) = ( 0.2399815 -0.2399815 0.0000000), wk = 0.0032206 + k( 35) = ( 0.2472536 -0.2472536 0.0000000), wk = 0.0032206 + k( 36) = ( 0.2545258 -0.2545258 0.0000000), wk = 0.0032206 + k( 37) = ( 0.2617980 -0.2617980 0.0000000), wk = 0.0032206 + k( 38) = ( 0.2690701 -0.2690701 0.0000000), wk = 0.0032206 + k( 39) = ( 0.2763423 -0.2763423 0.0000000), wk = 0.0032206 + k( 40) = ( 0.2836145 -0.2836145 0.0000000), wk = 0.0032206 + k( 41) = ( 0.2908866 -0.2908866 0.0000000), wk = 0.0032206 + k( 42) = ( 0.2981588 -0.2981588 0.0000000), wk = 0.0032206 + k( 43) = ( 0.3054310 -0.3054310 0.0000000), wk = 0.0032206 + k( 44) = ( 0.3127031 -0.3127031 0.0000000), wk = 0.0032206 + k( 45) = ( 0.3199753 -0.3199753 0.0000000), wk = 0.0032206 + k( 46) = ( 0.3272475 -0.3272475 0.0000000), wk = 0.0032206 + k( 47) = ( 0.3345196 -0.3345196 0.0000000), wk = 0.0032206 + k( 48) = ( 0.3417918 -0.3417918 0.0000000), wk = 0.0032206 + k( 49) = ( 0.3490640 -0.3490640 0.0000000), wk = 0.0032206 + k( 50) = ( 0.3563361 -0.3563361 0.0000000), wk = 0.0032206 + k( 51) = ( 0.3636083 -0.3636083 0.0000000), wk = 0.0032206 + k( 52) = ( 0.3708805 -0.3708805 0.0000000), wk = 0.0032206 + k( 53) = ( 0.3781526 -0.3781526 0.0000000), wk = 0.0032206 + k( 54) = ( 0.3854248 -0.3854248 0.0000000), wk = 0.0032206 + k( 55) = ( 0.3926970 -0.3926970 0.0000000), wk = 0.0032206 + k( 56) = ( 0.3999691 -0.3999691 0.0000000), wk = 0.0032206 + k( 57) = ( 0.4072413 -0.4072413 0.0000000), wk = 0.0032206 + k( 58) = ( 0.4145134 -0.4145134 0.0000000), wk = 0.0032206 + k( 59) = ( 0.4217856 -0.4217856 0.0000000), wk = 0.0032206 + k( 60) = ( 0.4290578 -0.4290578 0.0000000), wk = 0.0032206 + k( 61) = ( 0.4363299 -0.4363299 0.0000000), wk = 0.0032206 + k( 62) = ( 0.4436021 -0.4436021 0.0000000), wk = 0.0032206 + k( 63) = ( 0.4508743 -0.4508743 0.0000000), wk = 0.0032206 + k( 64) = ( 0.4581464 -0.4581464 0.0000000), wk = 0.0032206 + k( 65) = ( 0.4654186 -0.4654186 0.0000000), wk = 0.0032206 + k( 66) = ( 0.4726908 -0.4726908 0.0000000), wk = 0.0032206 + k( 67) = ( 0.4799629 -0.4799629 0.0000000), wk = 0.0032206 + k( 68) = ( 0.4872351 -0.4872351 0.0000000), wk = 0.0032206 + k( 69) = ( 0.4945073 -0.4945073 0.0000000), wk = 0.0032206 + k( 70) = ( 0.5017794 -0.5017794 0.0000000), wk = 0.0032206 + k( 71) = ( 0.5090516 -0.5090516 0.0000000), wk = 0.0032206 + k( 72) = ( 0.5163238 -0.5163238 0.0000000), wk = 0.0032206 + k( 73) = ( 0.5235959 -0.5235959 0.0000000), wk = 0.0032206 + k( 74) = ( 0.5308681 -0.5308681 0.0000000), wk = 0.0032206 + k( 75) = ( 0.5381403 -0.5381403 0.0000000), wk = 0.0032206 + k( 76) = ( 0.5454124 -0.5454124 0.0000000), wk = 0.0032206 + k( 77) = ( 0.5526846 -0.5526846 0.0000000), wk = 0.0032206 + k( 78) = ( 0.5599568 -0.5599568 0.0000000), wk = 0.0032206 + k( 79) = ( 0.5672289 -0.5672289 0.0000000), wk = 0.0032206 + k( 80) = ( 0.5745011 -0.5745011 0.0000000), wk = 0.0032206 + k( 81) = ( 0.5817733 -0.5817733 0.0000000), wk = 0.0032206 + k( 82) = ( 0.5890454 -0.5890454 0.0000000), wk = 0.0032206 + k( 83) = ( 0.5963176 -0.5963176 0.0000000), wk = 0.0032206 + k( 84) = ( 0.6035898 -0.6035898 0.0000000), wk = 0.0032206 + k( 85) = ( 0.6108619 -0.6108619 0.0000000), wk = 0.0032206 + k( 86) = ( 0.6181341 -0.6181341 0.0000000), wk = 0.0032206 + k( 87) = ( 0.6254063 -0.6254063 0.0000000), wk = 0.0032206 + k( 88) = ( 0.6326784 -0.6326784 0.0000000), wk = 0.0032206 + k( 89) = ( 0.6399506 -0.6399506 0.0000000), wk = 0.0032206 + k( 90) = ( 0.6472228 -0.6472228 0.0000000), wk = 0.0032206 + k( 91) = ( 0.6544949 -0.6544949 0.0000000), wk = 0.0032206 + k( 92) = ( 0.6617671 -0.6617671 0.0000000), wk = 0.0032206 + k( 93) = ( 0.6690392 -0.6690392 0.0000000), wk = 0.0032206 + k( 94) = ( 0.6763114 -0.6763114 0.0000000), wk = 0.0032206 + k( 95) = ( 0.6835836 -0.6835836 0.0000000), wk = 0.0032206 + k( 96) = ( 0.6908557 -0.6908557 0.0000000), wk = 0.0032206 + k( 97) = ( 0.6981279 -0.6981279 0.0000000), wk = 0.0032206 + k( 98) = ( 0.7054001 -0.7054001 0.0000000), wk = 0.0032206 + k( 99) = ( 0.7126722 -0.7126722 0.0000000), wk = 0.0032206 + k( 100) = ( 0.7199444 -0.7199444 0.0000000), wk = 0.0032206 + k( 101) = ( 0.7272166 -0.7272166 0.0000000), wk = 0.0032206 + k( 102) = ( 0.7197132 -0.7347200 0.0000000), wk = 0.0032206 + k( 103) = ( 0.7122112 -0.7422220 0.0000000), wk = 0.0032206 + k( 104) = ( 0.7047078 -0.7497254 0.0000000), wk = 0.0032206 + k( 105) = ( 0.6972043 -0.7572288 0.0000000), wk = 0.0032206 + k( 106) = ( 0.6897024 -0.7647308 0.0000000), wk = 0.0032206 + k( 107) = ( 0.6821990 -0.7722342 0.0000000), wk = 0.0032206 + k( 108) = ( 0.6746955 -0.7797376 0.0000000), wk = 0.0032206 + k( 109) = ( 0.6671936 -0.7872396 0.0000000), wk = 0.0032206 + k( 110) = ( 0.6596902 -0.7947430 0.0000000), wk = 0.0032206 + k( 111) = ( 0.6521867 -0.8022464 0.0000000), wk = 0.0032206 + k( 112) = ( 0.6446848 -0.8097484 0.0000000), wk = 0.0032206 + k( 113) = ( 0.6371813 -0.8172518 0.0000000), wk = 0.0032206 + k( 114) = ( 0.6296779 -0.8247552 0.0000000), wk = 0.0032206 + k( 115) = ( 0.6221760 -0.8322572 0.0000000), wk = 0.0032206 + k( 116) = ( 0.6146725 -0.8397606 0.0000000), wk = 0.0032206 + k( 117) = ( 0.6044275 -0.8397606 0.0000000), wk = 0.0032206 + k( 118) = ( 0.5941825 -0.8397606 0.0000000), wk = 0.0032206 + k( 119) = ( 0.5839375 -0.8397606 0.0000000), wk = 0.0032206 + k( 120) = ( 0.5736953 -0.8397606 0.0000000), wk = 0.0032206 + k( 121) = ( 0.5634503 -0.8397606 0.0000000), wk = 0.0032206 + k( 122) = ( 0.5532053 -0.8397606 0.0000000), wk = 0.0032206 + k( 123) = ( 0.5429603 -0.8397606 0.0000000), wk = 0.0032206 + k( 124) = ( 0.5327152 -0.8397606 0.0000000), wk = 0.0032206 + k( 125) = ( 0.5224717 -0.8397592 0.0000000), wk = 0.0032206 + k( 126) = ( 0.5122281 -0.8397606 0.0000000), wk = 0.0032206 + k( 127) = ( 0.5019831 -0.8397606 0.0000000), wk = 0.0032206 + k( 128) = ( 0.4917380 -0.8397606 0.0000000), wk = 0.0032206 + k( 129) = ( 0.4814930 -0.8397606 0.0000000), wk = 0.0032206 + k( 130) = ( 0.4712480 -0.8397606 0.0000000), wk = 0.0032206 + k( 131) = ( 0.4610029 -0.8397606 0.0000000), wk = 0.0032206 + k( 132) = ( 0.4507608 -0.8397606 0.0000000), wk = 0.0032206 + k( 133) = ( 0.4405158 -0.8397606 0.0000000), wk = 0.0032206 + k( 134) = ( 0.4302708 -0.8397606 0.0000000), wk = 0.0032206 + k( 135) = ( 0.4200257 -0.8397606 0.0000000), wk = 0.0032206 + k( 136) = ( 0.4097807 -0.8397606 0.0000000), wk = 0.0032206 + k( 137) = ( 0.3995386 -0.8397606 0.0000000), wk = 0.0032206 + k( 138) = ( 0.3892936 -0.8397606 0.0000000), wk = 0.0032206 + k( 139) = ( 0.3790486 -0.8397606 0.0000000), wk = 0.0032206 + k( 140) = ( 0.3688035 -0.8397606 0.0000000), wk = 0.0032206 + k( 141) = ( 0.3585585 -0.8397606 0.0000000), wk = 0.0032206 + k( 142) = ( 0.3483135 -0.8397606 0.0000000), wk = 0.0032206 + k( 143) = ( 0.3380714 -0.8397606 0.0000000), wk = 0.0032206 + k( 144) = ( 0.3278263 -0.8397606 0.0000000), wk = 0.0032206 + k( 145) = ( 0.3175813 -0.8397606 0.0000000), wk = 0.0032206 + k( 146) = ( 0.3073363 -0.8397606 0.0000000), wk = 0.0032206 + k( 147) = ( 0.2970912 -0.8397606 0.0000000), wk = 0.0032206 + k( 148) = ( 0.2868462 -0.8397606 0.0000000), wk = 0.0032206 + k( 149) = ( 0.2766012 -0.8397606 0.0000000), wk = 0.0032206 + k( 150) = ( 0.2663591 -0.8397606 0.0000000), wk = 0.0032206 + k( 151) = ( 0.2561140 -0.8397606 0.0000000), wk = 0.0032206 + k( 152) = ( 0.2458690 -0.8397606 0.0000000), wk = 0.0032206 + k( 153) = ( 0.2356240 -0.8397606 0.0000000), wk = 0.0032206 + k( 154) = ( 0.2253790 -0.8397606 0.0000000), wk = 0.0032206 + k( 155) = ( 0.2151339 -0.8397606 0.0000000), wk = 0.0032206 + k( 156) = ( 0.2048918 -0.8397606 0.0000000), wk = 0.0032206 + k( 157) = ( 0.1946468 -0.8397606 0.0000000), wk = 0.0032206 + k( 158) = ( 0.1844018 -0.8397606 0.0000000), wk = 0.0032206 + k( 159) = ( 0.1741567 -0.8397606 0.0000000), wk = 0.0032206 + k( 160) = ( 0.1639117 -0.8397606 0.0000000), wk = 0.0032206 + k( 161) = ( 0.1536681 -0.8397621 0.0000000), wk = 0.0032206 + k( 162) = ( 0.1434246 -0.8397606 0.0000000), wk = 0.0032206 + k( 163) = ( 0.1331795 -0.8397606 0.0000000), wk = 0.0032206 + k( 164) = ( 0.1229345 -0.8397606 0.0000000), wk = 0.0032206 + k( 165) = ( 0.1126895 -0.8397606 0.0000000), wk = 0.0032206 + k( 166) = ( 0.1024445 -0.8397606 0.0000000), wk = 0.0032206 + k( 167) = ( 0.0922023 -0.8397606 0.0000000), wk = 0.0032206 + k( 168) = ( 0.0819573 -0.8397606 0.0000000), wk = 0.0032206 + k( 169) = ( 0.0717123 -0.8397606 0.0000000), wk = 0.0032206 + k( 170) = ( 0.0614673 -0.8397606 0.0000000), wk = 0.0032206 + k( 171) = ( 0.0512222 -0.8397606 0.0000000), wk = 0.0032206 + k( 172) = ( 0.0409772 -0.8397606 0.0000000), wk = 0.0032206 + k( 173) = ( 0.0307351 -0.8397606 0.0000000), wk = 0.0032206 + k( 174) = ( 0.0204901 -0.8397606 0.0000000), wk = 0.0032206 + k( 175) = ( 0.0102450 -0.8397606 0.0000000), wk = 0.0032206 + k( 176) = ( 0.0000000 -0.8397606 0.0000000), wk = 0.0032206 + k( 177) = ( 0.0000000 -0.8295185 0.0000000), wk = 0.0032206 + k( 178) = ( 0.0000000 -0.8192793 0.0000000), wk = 0.0032206 + k( 179) = ( 0.0000000 -0.8090372 0.0000000), wk = 0.0032206 + k( 180) = ( 0.0000000 -0.7987980 0.0000000), wk = 0.0032206 + k( 181) = ( 0.0000000 -0.7885558 0.0000000), wk = 0.0032206 + k( 182) = ( 0.0000000 -0.7783137 0.0000000), wk = 0.0032206 + k( 183) = ( 0.0000000 -0.7680745 0.0000000), wk = 0.0032206 + k( 184) = ( 0.0000000 -0.7578324 0.0000000), wk = 0.0032206 + k( 185) = ( 0.0000000 -0.7475932 0.0000000), wk = 0.0032206 + k( 186) = ( 0.0000000 -0.7373511 0.0000000), wk = 0.0032206 + k( 187) = ( 0.0000000 -0.7271089 0.0000000), wk = 0.0032206 + k( 188) = ( 0.0000000 -0.7168697 0.0000000), wk = 0.0032206 + k( 189) = ( 0.0000000 -0.7066276 0.0000000), wk = 0.0032206 + k( 190) = ( 0.0000000 -0.6963855 0.0000000), wk = 0.0032206 + k( 191) = ( 0.0000000 -0.6861463 0.0000000), wk = 0.0032206 + k( 192) = ( 0.0000000 -0.6759042 0.0000000), wk = 0.0032206 + k( 193) = ( 0.0000000 -0.6656650 0.0000000), wk = 0.0032206 + k( 194) = ( 0.0000000 -0.6554228 0.0000000), wk = 0.0032206 + k( 195) = ( 0.0000000 -0.6451807 0.0000000), wk = 0.0032206 + k( 196) = ( 0.0000000 -0.6349415 0.0000000), wk = 0.0032206 + k( 197) = ( 0.0000000 -0.6246994 0.0000000), wk = 0.0032206 + k( 198) = ( 0.0000000 -0.6144602 0.0000000), wk = 0.0032206 + k( 199) = ( 0.0000000 -0.6042181 0.0000000), wk = 0.0032206 + k( 200) = ( 0.0000000 -0.5939760 0.0000000), wk = 0.0032206 + k( 201) = ( 0.0000000 -0.5837367 0.0000000), wk = 0.0032206 + k( 202) = ( 0.0000000 -0.5734946 0.0000000), wk = 0.0032206 + k( 203) = ( 0.0000000 -0.5632554 0.0000000), wk = 0.0032206 + k( 204) = ( 0.0000000 -0.5530133 0.0000000), wk = 0.0032206 + k( 205) = ( 0.0000000 -0.5427712 0.0000000), wk = 0.0032206 + k( 206) = ( 0.0000000 -0.5325320 0.0000000), wk = 0.0032206 + k( 207) = ( 0.0000000 -0.5222899 0.0000000), wk = 0.0032206 + k( 208) = ( 0.0000000 -0.5120477 0.0000000), wk = 0.0032206 + k( 209) = ( 0.0000000 -0.5018085 0.0000000), wk = 0.0032206 + k( 210) = ( 0.0000000 -0.4915664 0.0000000), wk = 0.0032206 + k( 211) = ( 0.0000000 -0.4813272 0.0000000), wk = 0.0032206 + k( 212) = ( 0.0000000 -0.4710851 0.0000000), wk = 0.0032206 + k( 213) = ( 0.0000000 -0.4608430 0.0000000), wk = 0.0032206 + k( 214) = ( 0.0000000 -0.4506038 0.0000000), wk = 0.0032206 + k( 215) = ( 0.0000000 -0.4403616 0.0000000), wk = 0.0032206 + k( 216) = ( 0.0000000 -0.4301224 0.0000000), wk = 0.0032206 + k( 217) = ( 0.0000000 -0.4198803 0.0000000), wk = 0.0032206 + k( 218) = ( 0.0000000 -0.4096382 0.0000000), wk = 0.0032206 + k( 219) = ( 0.0000000 -0.3993990 0.0000000), wk = 0.0032206 + k( 220) = ( 0.0000000 -0.3891569 0.0000000), wk = 0.0032206 + k( 221) = ( 0.0000000 -0.3789177 0.0000000), wk = 0.0032206 + k( 222) = ( 0.0000000 -0.3686755 0.0000000), wk = 0.0032206 + k( 223) = ( 0.0000000 -0.3584334 0.0000000), wk = 0.0032206 + k( 224) = ( 0.0000000 -0.3481942 0.0000000), wk = 0.0032206 + k( 225) = ( 0.0000000 -0.3379521 0.0000000), wk = 0.0032206 + k( 226) = ( 0.0000000 -0.3277129 0.0000000), wk = 0.0032206 + k( 227) = ( 0.0000000 -0.3174708 0.0000000), wk = 0.0032206 + k( 228) = ( 0.0000000 -0.3072286 0.0000000), wk = 0.0032206 + k( 229) = ( 0.0000000 -0.2969894 0.0000000), wk = 0.0032206 + k( 230) = ( 0.0000000 -0.2867473 0.0000000), wk = 0.0032206 + k( 231) = ( 0.0000000 -0.2765052 0.0000000), wk = 0.0032206 + k( 232) = ( 0.0000000 -0.2662660 0.0000000), wk = 0.0032206 + k( 233) = ( 0.0000000 -0.2560239 0.0000000), wk = 0.0032206 + k( 234) = ( 0.0000000 -0.2457847 0.0000000), wk = 0.0032206 + k( 235) = ( 0.0000000 -0.2355425 0.0000000), wk = 0.0032206 + k( 236) = ( 0.0000000 -0.2253004 0.0000000), wk = 0.0032206 + k( 237) = ( 0.0000000 -0.2150612 0.0000000), wk = 0.0032206 + k( 238) = ( 0.0000000 -0.2048191 0.0000000), wk = 0.0032206 + k( 239) = ( 0.0000000 -0.1945799 0.0000000), wk = 0.0032206 + k( 240) = ( 0.0000000 -0.1843378 0.0000000), wk = 0.0032206 + k( 241) = ( 0.0000000 -0.1740956 0.0000000), wk = 0.0032206 + k( 242) = ( 0.0000000 -0.1638564 0.0000000), wk = 0.0032206 + k( 243) = ( 0.0000000 -0.1536143 0.0000000), wk = 0.0032206 + k( 244) = ( 0.0000000 -0.1433751 0.0000000), wk = 0.0032206 + k( 245) = ( 0.0000000 -0.1331330 0.0000000), wk = 0.0032206 + k( 246) = ( 0.0000000 -0.1228909 0.0000000), wk = 0.0032206 + k( 247) = ( 0.0000000 -0.1126517 0.0000000), wk = 0.0032206 + k( 248) = ( 0.0000000 -0.1024095 0.0000000), wk = 0.0032206 + k( 249) = ( 0.0000000 -0.0921674 0.0000000), wk = 0.0032206 + k( 250) = ( 0.0000000 -0.0819282 0.0000000), wk = 0.0032206 + k( 251) = ( 0.0000000 -0.0716861 0.0000000), wk = 0.0032206 + k( 252) = ( 0.0000000 -0.0614469 0.0000000), wk = 0.0032206 + k( 253) = ( 0.0000000 -0.0512048 0.0000000), wk = 0.0032206 + k( 254) = ( 0.0000000 -0.0409627 0.0000000), wk = 0.0032206 + k( 255) = ( 0.0000000 -0.0307234 0.0000000), wk = 0.0032206 + k( 256) = ( 0.0000000 -0.0204813 0.0000000), wk = 0.0032206 + k( 257) = ( 0.0000000 -0.0102421 0.0000000), wk = 0.0032206 + k( 258) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032206 + k( 259) = ( 0.0000000 0.0000000 0.0102179), wk = 0.0032206 + k( 260) = ( 0.0000000 0.0000000 0.0204346), wk = 0.0032206 + k( 261) = ( 0.0000000 0.0000000 0.0306524), wk = 0.0032206 + k( 262) = ( 0.0000000 0.0000000 0.0408691), wk = 0.0032206 + k( 263) = ( 0.0000000 0.0000000 0.0510870), wk = 0.0032206 + k( 264) = ( 0.0000000 0.0000000 0.0613037), wk = 0.0032206 + k( 265) = ( 0.0000000 0.0000000 0.0715216), wk = 0.0032206 + k( 266) = ( 0.0000000 0.0000000 0.0817394), wk = 0.0032206 + k( 267) = ( 0.0000000 0.0000000 0.0919561), wk = 0.0032206 + k( 268) = ( 0.0000000 0.0000000 0.1021740), wk = 0.0032206 + k( 269) = ( 0.0000000 0.0000000 0.1123907), wk = 0.0032206 + k( 270) = ( 0.0000000 0.0000000 0.1226086), wk = 0.0032206 + k( 271) = ( 0.0000000 0.0000000 0.1328253), wk = 0.0032206 + k( 272) = ( 0.0000000 0.0000000 0.1430431), wk = 0.0032206 + k( 273) = ( 0.0000000 0.0000000 0.1532610), wk = 0.0032206 + k( 274) = ( 0.0000000 0.0000000 0.1634777), wk = 0.0032206 + k( 275) = ( 0.0000000 0.0000000 0.1736956), wk = 0.0032206 + k( 276) = ( 0.0000000 0.0000000 0.1839123), wk = 0.0032206 + k( 277) = ( 0.0000000 0.0000000 0.1941301), wk = 0.0032206 + k( 278) = ( 0.0000000 0.0000000 0.2043468), wk = 0.0032206 + k( 279) = ( 0.0000000 0.0000000 0.2145647), wk = 0.0032206 + k( 280) = ( 0.0000000 0.0000000 0.2247825), wk = 0.0032206 + k( 281) = ( 0.0000000 0.0000000 0.2349993), wk = 0.0032206 + k( 282) = ( 0.0000000 0.0000000 0.2452171), wk = 0.0032206 + k( 283) = ( 0.0000000 0.0000000 0.2554338), wk = 0.0032206 + k( 284) = ( 0.0000000 0.0000000 0.2656517), wk = 0.0032206 + k( 285) = ( 0.0000000 0.0000000 0.2758684), wk = 0.0032206 + k( 286) = ( 0.0000000 0.0000000 0.2860863), wk = 0.0032206 + k( 287) = ( 0.0000000 0.0000000 0.2963041), wk = 0.0032206 + k( 288) = ( 0.0000000 0.0000000 0.3065208), wk = 0.0032206 + k( 289) = ( 0.0000000 0.0000000 0.3167387), wk = 0.0032206 + k( 290) = ( 0.0000000 0.0000000 0.3269554), wk = 0.0032206 + k( 291) = ( 0.0000000 0.0000000 0.3371732), wk = 0.0032206 + k( 292) = ( 0.0000000 0.0000000 0.3473900), wk = 0.0032206 + k( 293) = ( 0.0000000 0.0000000 0.3576078), wk = 0.0032206 + k( 294) = ( 0.0000000 0.0000000 0.3678257), wk = 0.0032206 + k( 295) = ( 0.0000000 0.0000000 0.3780424), wk = 0.0032206 + k( 296) = ( 0.0000000 0.0000000 0.3882602), wk = 0.0032206 + k( 297) = ( 0.0000000 0.0000000 0.3984770), wk = 0.0032206 + k( 298) = ( 0.0000000 0.0000000 0.4086948), wk = 0.0032206 + k( 299) = ( 0.0000000 0.0000000 0.4189115), wk = 0.0032206 + k( 300) = ( 0.0000000 0.0000000 0.4291294), wk = 0.0032206 + k( 301) = ( 0.0000000 0.0000000 0.4393472), wk = 0.0032206 + k( 302) = ( 0.0000000 0.0000000 0.4495639), wk = 0.0032206 + k( 303) = ( 0.0000000 0.0000000 0.4597818), wk = 0.0032206 + k( 304) = ( 0.0000000 0.0000000 0.4699985), wk = 0.0032206 + k( 305) = ( 0.0000000 0.0000000 0.4802164), wk = 0.0032206 + k( 306) = ( 0.0000000 0.0000000 0.4904331), wk = 0.0032206 + k( 307) = ( 0.0000000 0.0000000 0.5006509), wk = 0.0032206 + k( 308) = ( 0.0000000 0.0000000 0.5108688), wk = 0.0032206 + k( 309) = ( 0.0000000 0.0000000 0.5210855), wk = 0.0032206 + k( 310) = ( 0.0000000 0.0000000 0.5313034), wk = 0.0032206 + k( 311) = ( 0.0000000 0.0000000 0.5415201), wk = 0.0032206 + k( 312) = ( 0.0000000 0.0000000 0.5517379), wk = 0.0032206 + k( 313) = ( 0.0000000 0.0000000 0.5619546), wk = 0.0032206 + k( 314) = ( 0.0000000 0.0000000 0.5721725), wk = 0.0032206 + k( 315) = ( 0.0000000 -0.0102450 0.5721725), wk = 0.0032206 + k( 316) = ( 0.0000000 -0.0204901 0.5721725), wk = 0.0032206 + k( 317) = ( 0.0000000 -0.0307351 0.5721725), wk = 0.0032206 + k( 318) = ( 0.0000000 -0.0409772 0.5721725), wk = 0.0032206 + k( 319) = ( 0.0000000 -0.0512222 0.5721725), wk = 0.0032206 + k( 320) = ( 0.0000000 -0.0614673 0.5721725), wk = 0.0032206 + k( 321) = ( 0.0000000 -0.0717123 0.5721725), wk = 0.0032206 + k( 322) = ( 0.0000000 -0.0819573 0.5721725), wk = 0.0032206 + k( 323) = ( 0.0000000 -0.0922023 0.5721725), wk = 0.0032206 + k( 324) = ( 0.0000000 -0.1024445 0.5721725), wk = 0.0032206 + k( 325) = ( 0.0000000 -0.1126895 0.5721725), wk = 0.0032206 + k( 326) = ( 0.0000000 -0.1229345 0.5721725), wk = 0.0032206 + k( 327) = ( 0.0000000 -0.1331795 0.5721725), wk = 0.0032206 + k( 328) = ( 0.0000000 -0.1434246 0.5721725), wk = 0.0032206 + k( 329) = ( 0.0000000 -0.1536696 0.5721725), wk = 0.0032206 + k( 330) = ( 0.0000000 -0.1639117 0.5721725), wk = 0.0032206 + k( 331) = ( 0.0000000 -0.1741567 0.5721725), wk = 0.0032206 + k( 332) = ( 0.0000000 -0.1844018 0.5721725), wk = 0.0032206 + k( 333) = ( 0.0000000 -0.1946468 0.5721725), wk = 0.0032206 + k( 334) = ( 0.0000000 -0.2048918 0.5721725), wk = 0.0032206 + k( 335) = ( 0.0000000 -0.2151354 0.5721731), wk = 0.0032206 + k( 336) = ( 0.0000000 -0.2253790 0.5721725), wk = 0.0032206 + k( 337) = ( 0.0000000 -0.2356240 0.5721725), wk = 0.0032206 + k( 338) = ( 0.0000000 -0.2458690 0.5721725), wk = 0.0032206 + k( 339) = ( 0.0000000 -0.2561140 0.5721725), wk = 0.0032206 + k( 340) = ( 0.0000000 -0.2663591 0.5721725), wk = 0.0032206 + k( 341) = ( 0.0000000 -0.2766026 0.5721731), wk = 0.0032206 + k( 342) = ( 0.0000000 -0.2868462 0.5721725), wk = 0.0032206 + k( 343) = ( 0.0000000 -0.2970912 0.5721725), wk = 0.0032206 + k( 344) = ( 0.0000000 -0.3073363 0.5721725), wk = 0.0032206 + k( 345) = ( 0.0000000 -0.3175813 0.5721725), wk = 0.0032206 + k( 346) = ( 0.0000000 -0.3278263 0.5721725), wk = 0.0032206 + k( 347) = ( 0.0000000 -0.3380714 0.5721725), wk = 0.0032206 + k( 348) = ( 0.0000000 -0.3483135 0.5721725), wk = 0.0032206 + k( 349) = ( 0.0000000 -0.3585585 0.5721725), wk = 0.0032206 + k( 350) = ( 0.0000000 -0.3688035 0.5721725), wk = 0.0032206 + k( 351) = ( 0.0000000 -0.3790486 0.5721725), wk = 0.0032206 + k( 352) = ( 0.0000000 -0.3892936 0.5721725), wk = 0.0032206 + k( 353) = ( 0.0000000 -0.3995386 0.5721725), wk = 0.0032206 + k( 354) = ( 0.0000000 -0.4097807 0.5721725), wk = 0.0032206 + k( 355) = ( 0.0000000 -0.4200257 0.5721725), wk = 0.0032206 + k( 356) = ( 0.0000000 -0.4302708 0.5721725), wk = 0.0032206 + k( 357) = ( 0.0000000 -0.4405158 0.5721725), wk = 0.0032206 + k( 358) = ( 0.0000000 -0.4507608 0.5721725), wk = 0.0032206 + k( 359) = ( 0.0000000 -0.4610029 0.5721725), wk = 0.0032206 + k( 360) = ( 0.0000000 -0.4712480 0.5721725), wk = 0.0032206 + k( 361) = ( 0.0000000 -0.4814930 0.5721725), wk = 0.0032206 + k( 362) = ( 0.0000000 -0.4917380 0.5721725), wk = 0.0032206 + k( 363) = ( 0.0000000 -0.5019831 0.5721725), wk = 0.0032206 + k( 364) = ( 0.0000000 -0.5122281 0.5721725), wk = 0.0032206 + k( 365) = ( 0.0000000 -0.5224702 0.5721725), wk = 0.0032206 + k( 366) = ( 0.0000000 -0.5327152 0.5721725), wk = 0.0032206 + k( 367) = ( 0.0000000 -0.5429603 0.5721725), wk = 0.0032206 + k( 368) = ( 0.0000000 -0.5532053 0.5721725), wk = 0.0032206 + k( 369) = ( 0.0000000 -0.5634503 0.5721725), wk = 0.0032206 + k( 370) = ( 0.0000000 -0.5736953 0.5721725), wk = 0.0032206 + k( 371) = ( 0.0000000 -0.5839375 0.5721725), wk = 0.0032206 + k( 372) = ( 0.0000000 -0.5941825 0.5721725), wk = 0.0032206 + k( 373) = ( 0.0000000 -0.6044275 0.5721725), wk = 0.0032206 + k( 374) = ( 0.0000000 -0.6146725 0.5721725), wk = 0.0032206 + k( 375) = ( 0.0000000 -0.6184235 0.5626361), wk = 0.0032206 + k( 376) = ( 0.0000000 -0.6221760 0.5531003), wk = 0.0032206 + k( 377) = ( 0.0000000 -0.6259269 0.5435639), wk = 0.0032206 + k( 378) = ( 0.0000000 -0.6296779 0.5340275), wk = 0.0032206 + k( 379) = ( 0.0000000 -0.6334304 0.5244917), wk = 0.0032206 + k( 380) = ( 0.0000000 -0.6371813 0.5149553), wk = 0.0032206 + k( 381) = ( 0.0000000 -0.6409323 0.5054189), wk = 0.0032206 + k( 382) = ( 0.0000000 -0.6446848 0.4958830), wk = 0.0032206 + k( 383) = ( 0.0000000 -0.6484357 0.4863466), wk = 0.0032206 + k( 384) = ( 0.0000000 -0.6521867 0.4768102), wk = 0.0032206 + k( 385) = ( 0.0000000 -0.6559392 0.4672744), wk = 0.0032206 + k( 386) = ( 0.0000000 -0.6596902 0.4577380), wk = 0.0032206 + k( 387) = ( 0.0000000 -0.6634411 0.4482016), wk = 0.0032206 + k( 388) = ( 0.0000000 -0.6671936 0.4386658), wk = 0.0032206 + k( 389) = ( 0.0000000 -0.6709446 0.4291294), wk = 0.0032206 + k( 390) = ( 0.0000000 -0.6746955 0.4195930), wk = 0.0032206 + k( 391) = ( 0.0000000 -0.6784480 0.4100572), wk = 0.0032206 + k( 392) = ( 0.0000000 -0.6821990 0.4005208), wk = 0.0032206 + k( 393) = ( 0.0000000 -0.6859499 0.3909844), wk = 0.0032206 + k( 394) = ( 0.0000000 -0.6897024 0.3814485), wk = 0.0032206 + k( 395) = ( 0.0000000 -0.6934534 0.3719121), wk = 0.0032206 + k( 396) = ( 0.0000000 -0.6972043 0.3623757), wk = 0.0032206 + k( 397) = ( 0.0000000 -0.7009568 0.3528399), wk = 0.0032206 + k( 398) = ( 0.0000000 -0.7047078 0.3433035), wk = 0.0032206 + k( 399) = ( 0.0000000 -0.7084588 0.3337671), wk = 0.0032206 + k( 400) = ( 0.0000000 -0.7122112 0.3242313), wk = 0.0032206 + k( 401) = ( 0.0000000 -0.7159622 0.3146949), wk = 0.0032206 + k( 402) = ( 0.0000000 -0.7197132 0.3051585), wk = 0.0032206 + k( 403) = ( 0.0000000 -0.7234656 0.2956227), wk = 0.0032206 + k( 404) = ( 0.0000000 -0.7272166 0.2860863), wk = 0.0032206 + k( 405) = ( 0.0102421 -0.7272166 0.2860863), wk = 0.0032206 + k( 406) = ( 0.0204842 -0.7272166 0.2860863), wk = 0.0032206 + k( 407) = ( 0.0307264 -0.7272166 0.2860863), wk = 0.0032206 + k( 408) = ( 0.0409714 -0.7272166 0.2860863), wk = 0.0032206 + k( 409) = ( 0.0512135 -0.7272166 0.2860863), wk = 0.0032206 + k( 410) = ( 0.0614556 -0.7272166 0.2860863), wk = 0.0032206 + k( 411) = ( 0.0716977 -0.7272166 0.2860863), wk = 0.0032206 + k( 412) = ( 0.0819399 -0.7272166 0.2860863), wk = 0.0032206 + k( 413) = ( 0.0921820 -0.7272166 0.2860863), wk = 0.0032206 + k( 414) = ( 0.1024241 -0.7272166 0.2860863), wk = 0.0032206 + k( 415) = ( 0.1126662 -0.7272166 0.2860863), wk = 0.0032206 + k( 416) = ( 0.1229112 -0.7272166 0.2860863), wk = 0.0032206 + k( 417) = ( 0.1331534 -0.7272166 0.2860863), wk = 0.0032206 + k( 418) = ( 0.1433955 -0.7272166 0.2860863), wk = 0.0032206 + k( 419) = ( 0.1536376 -0.7272166 0.2860863), wk = 0.0032206 + k( 420) = ( 0.1638797 -0.7272166 0.2860863), wk = 0.0032206 + k( 421) = ( 0.1741218 -0.7272166 0.2860863), wk = 0.0032206 + k( 422) = ( 0.1843639 -0.7272166 0.2860863), wk = 0.0032206 + k( 423) = ( 0.1946061 -0.7272166 0.2860863), wk = 0.0032206 + k( 424) = ( 0.2048511 -0.7272166 0.2860863), wk = 0.0032206 + k( 425) = ( 0.2150932 -0.7272166 0.2860863), wk = 0.0032206 + k( 426) = ( 0.2253353 -0.7272166 0.2860863), wk = 0.0032206 + k( 427) = ( 0.2355774 -0.7272166 0.2860863), wk = 0.0032206 + k( 428) = ( 0.2458196 -0.7272166 0.2860863), wk = 0.0032206 + k( 429) = ( 0.2560617 -0.7272166 0.2860863), wk = 0.0032206 + k( 430) = ( 0.2663038 -0.7272166 0.2860863), wk = 0.0032206 + k( 431) = ( 0.2765459 -0.7272166 0.2860863), wk = 0.0032206 + k( 432) = ( 0.2867909 -0.7272166 0.2860863), wk = 0.0032206 + k( 433) = ( 0.2970331 -0.7272166 0.2860863), wk = 0.0032206 + k( 434) = ( 0.3072752 -0.7272166 0.2860863), wk = 0.0032206 + k( 435) = ( 0.3175173 -0.7272166 0.2860863), wk = 0.0032206 + k( 436) = ( 0.3277594 -0.7272166 0.2860863), wk = 0.0032206 + k( 437) = ( 0.3380015 -0.7272166 0.2860863), wk = 0.0032206 + k( 438) = ( 0.3482437 -0.7272166 0.2860863), wk = 0.0032206 + k( 439) = ( 0.3584858 -0.7272166 0.2860863), wk = 0.0032206 + k( 440) = ( 0.3687308 -0.7272166 0.2860863), wk = 0.0032206 + k( 441) = ( 0.3789729 -0.7272166 0.2860863), wk = 0.0032206 + k( 442) = ( 0.3892150 -0.7272166 0.2860863), wk = 0.0032206 + k( 443) = ( 0.3994572 -0.7272166 0.2860863), wk = 0.0032206 + k( 444) = ( 0.4096993 -0.7272166 0.2860863), wk = 0.0032206 + k( 445) = ( 0.4199414 -0.7272166 0.2860863), wk = 0.0032206 + k( 446) = ( 0.4301835 -0.7272166 0.2860863), wk = 0.0032206 + k( 447) = ( 0.4404256 -0.7272166 0.2860863), wk = 0.0032206 + k( 448) = ( 0.4506707 -0.7272166 0.2860863), wk = 0.0032206 + k( 449) = ( 0.4609128 -0.7272166 0.2860863), wk = 0.0032206 + k( 450) = ( 0.4711549 -0.7272166 0.2860863), wk = 0.0032206 + k( 451) = ( 0.4813970 -0.7272166 0.2860863), wk = 0.0032206 + k( 452) = ( 0.4916391 -0.7272166 0.2860863), wk = 0.0032206 + k( 453) = ( 0.5018812 -0.7272166 0.2860863), wk = 0.0032206 + k( 454) = ( 0.5121234 -0.7272166 0.2860863), wk = 0.0032206 + k( 455) = ( 0.5223655 -0.7272166 0.2860863), wk = 0.0032206 + k( 456) = ( 0.5326105 -0.7272166 0.2860863), wk = 0.0032206 + k( 457) = ( 0.5428526 -0.7272166 0.2860863), wk = 0.0032206 + k( 458) = ( 0.5530947 -0.7272166 0.2860863), wk = 0.0032206 + k( 459) = ( 0.5633369 -0.7272166 0.2860863), wk = 0.0032206 + k( 460) = ( 0.5735790 -0.7272166 0.2860863), wk = 0.0032206 + k( 461) = ( 0.5838211 -0.7272166 0.2860863), wk = 0.0032206 + k( 462) = ( 0.5940632 -0.7272166 0.2860863), wk = 0.0032206 + k( 463) = ( 0.6043053 -0.7272166 0.2860863), wk = 0.0032206 + k( 464) = ( 0.6145504 -0.7272166 0.2860863), wk = 0.0032206 + k( 465) = ( 0.6247925 -0.7272166 0.2860863), wk = 0.0032206 + k( 466) = ( 0.6350346 -0.7272166 0.2860863), wk = 0.0032206 + k( 467) = ( 0.6452767 -0.7272166 0.2860863), wk = 0.0032206 + k( 468) = ( 0.6555188 -0.7272166 0.2860863), wk = 0.0032206 + k( 469) = ( 0.6657610 -0.7272166 0.2860863), wk = 0.0032206 + k( 470) = ( 0.6760031 -0.7272166 0.2860863), wk = 0.0032206 + k( 471) = ( 0.6862452 -0.7272166 0.2860863), wk = 0.0032206 + k( 472) = ( 0.6964902 -0.7272166 0.2860863), wk = 0.0032206 + k( 473) = ( 0.7067323 -0.7272166 0.2860863), wk = 0.0032206 + k( 474) = ( 0.7169745 -0.7272166 0.2860863), wk = 0.0032206 + k( 475) = ( 0.7272166 -0.7272166 0.2860863), wk = 0.0032206 + k( 476) = ( 0.7236998 -0.7236983 0.2950264), wk = 0.0032206 + k( 477) = ( 0.7201829 -0.7201829 0.3039666), wk = 0.0032206 + k( 478) = ( 0.7166647 -0.7166661 0.3129068), wk = 0.0032206 + k( 479) = ( 0.7131493 -0.7131478 0.3218476), wk = 0.0032206 + k( 480) = ( 0.7096325 -0.7096310 0.3307872), wk = 0.0032206 + k( 481) = ( 0.7061142 -0.7061142 0.3397274), wk = 0.0032206 + k( 482) = ( 0.7025974 -0.7025988 0.3486676), wk = 0.0032206 + k( 483) = ( 0.6990806 -0.6990806 0.3576078), wk = 0.0032206 + k( 484) = ( 0.6955637 -0.6955623 0.3665480), wk = 0.0032206 + k( 485) = ( 0.6920469 -0.6920469 0.3754882), wk = 0.0032206 + k( 486) = ( 0.6885287 -0.6885301 0.3844284), wk = 0.0032206 + k( 487) = ( 0.6850118 -0.6850118 0.3933686), wk = 0.0032206 + k( 488) = ( 0.6814965 -0.6814950 0.4023088), wk = 0.0032206 + k( 489) = ( 0.6779782 -0.6779782 0.4112490), wk = 0.0032206 + k( 490) = ( 0.6744614 -0.6744628 0.4201892), wk = 0.0032206 + k( 491) = ( 0.6709446 -0.6709446 0.4291294), wk = 0.0032206 + k( 492) = ( 0.6674277 -0.6674263 0.4380696), wk = 0.0032206 + k( 493) = ( 0.6639109 -0.6639109 0.4470098), wk = 0.0032206 + k( 494) = ( 0.6603926 -0.6603941 0.4559500), wk = 0.0032206 + k( 495) = ( 0.6568773 -0.6568758 0.4648907), wk = 0.0032206 + k( 496) = ( 0.6533605 -0.6533590 0.4738304), wk = 0.0032206 + k( 497) = ( 0.6498422 -0.6498422 0.4827706), wk = 0.0032206 + k( 498) = ( 0.6463254 -0.6463268 0.4917107), wk = 0.0032206 + k( 499) = ( 0.6428085 -0.6428085 0.5006509), wk = 0.0032206 + k( 500) = ( 0.6392917 -0.6392903 0.5095911), wk = 0.0032206 + k( 501) = ( 0.6357749 -0.6357749 0.5185313), wk = 0.0032206 + k( 502) = ( 0.6322566 -0.6322581 0.5274715), wk = 0.0032206 + k( 503) = ( 0.6287398 -0.6287398 0.5364117), wk = 0.0032206 + k( 504) = ( 0.6252245 -0.6252230 0.5453519), wk = 0.0032206 + k( 505) = ( 0.6217062 -0.6217062 0.5542921), wk = 0.0032206 + k( 506) = ( 0.6181894 -0.6181908 0.5632323), wk = 0.0032206 + k( 507) = ( 0.6146725 -0.6146725 0.5721725), wk = 0.0032206 + k( 508) = ( 0.6074411 -0.6074411 0.5721725), wk = 0.0032206 + k( 509) = ( 0.6002097 -0.6002097 0.5721725), wk = 0.0032206 + k( 510) = ( 0.5929782 -0.5929782 0.5721725), wk = 0.0032206 + k( 511) = ( 0.5857468 -0.5857468 0.5721725), wk = 0.0032206 + k( 512) = ( 0.5785153 -0.5785153 0.5721725), wk = 0.0032206 + k( 513) = ( 0.5712839 -0.5712839 0.5721725), wk = 0.0032206 + k( 514) = ( 0.5640524 -0.5640524 0.5721725), wk = 0.0032206 + k( 515) = ( 0.5568210 -0.5568210 0.5721725), wk = 0.0032206 + k( 516) = ( 0.5495896 -0.5495896 0.5721725), wk = 0.0032206 + k( 517) = ( 0.5423581 -0.5423581 0.5721725), wk = 0.0032206 + k( 518) = ( 0.5351267 -0.5351267 0.5721725), wk = 0.0032206 + k( 519) = ( 0.5278952 -0.5278952 0.5721725), wk = 0.0032206 + k( 520) = ( 0.5206638 -0.5206638 0.5721725), wk = 0.0032206 + k( 521) = ( 0.5134324 -0.5134324 0.5721725), wk = 0.0032206 + k( 522) = ( 0.5062009 -0.5062009 0.5721725), wk = 0.0032206 + k( 523) = ( 0.4989695 -0.4989695 0.5721725), wk = 0.0032206 + k( 524) = ( 0.4917380 -0.4917380 0.5721725), wk = 0.0032206 + k( 525) = ( 0.4845066 -0.4845066 0.5721725), wk = 0.0032206 + k( 526) = ( 0.4772751 -0.4772751 0.5721725), wk = 0.0032206 + k( 527) = ( 0.4700437 -0.4700437 0.5721725), wk = 0.0032206 + k( 528) = ( 0.4628123 -0.4628123 0.5721725), wk = 0.0032206 + k( 529) = ( 0.4555808 -0.4555808 0.5721725), wk = 0.0032206 + k( 530) = ( 0.4483494 -0.4483494 0.5721725), wk = 0.0032206 + k( 531) = ( 0.4411179 -0.4411179 0.5721725), wk = 0.0032206 + k( 532) = ( 0.4338865 -0.4338865 0.5721725), wk = 0.0032206 + k( 533) = ( 0.4266551 -0.4266551 0.5721725), wk = 0.0032206 + k( 534) = ( 0.4194236 -0.4194236 0.5721725), wk = 0.0032206 + k( 535) = ( 0.4121922 -0.4121922 0.5721725), wk = 0.0032206 + k( 536) = ( 0.4049607 -0.4049607 0.5721725), wk = 0.0032206 + k( 537) = ( 0.3977293 -0.3977293 0.5721725), wk = 0.0032206 + k( 538) = ( 0.3904978 -0.3904978 0.5721725), wk = 0.0032206 + k( 539) = ( 0.3832664 -0.3832664 0.5721725), wk = 0.0032206 + k( 540) = ( 0.3760350 -0.3760350 0.5721725), wk = 0.0032206 + k( 541) = ( 0.3688035 -0.3688035 0.5721725), wk = 0.0032206 + k( 542) = ( 0.3615721 -0.3615721 0.5721725), wk = 0.0032206 + k( 543) = ( 0.3543406 -0.3543406 0.5721725), wk = 0.0032206 + k( 544) = ( 0.3471092 -0.3471092 0.5721725), wk = 0.0032206 + k( 545) = ( 0.3398778 -0.3398778 0.5721725), wk = 0.0032206 + k( 546) = ( 0.3326463 -0.3326463 0.5721725), wk = 0.0032206 + k( 547) = ( 0.3254149 -0.3254149 0.5721725), wk = 0.0032206 + k( 548) = ( 0.3181834 -0.3181834 0.5721725), wk = 0.0032206 + k( 549) = ( 0.3109520 -0.3109520 0.5721725), wk = 0.0032206 + k( 550) = ( 0.3037205 -0.3037205 0.5721725), wk = 0.0032206 + k( 551) = ( 0.2964891 -0.2964891 0.5721725), wk = 0.0032206 + k( 552) = ( 0.2892577 -0.2892577 0.5721725), wk = 0.0032206 + k( 553) = ( 0.2820262 -0.2820262 0.5721725), wk = 0.0032206 + k( 554) = ( 0.2747948 -0.2747948 0.5721725), wk = 0.0032206 + k( 555) = ( 0.2675633 -0.2675633 0.5721725), wk = 0.0032206 + k( 556) = ( 0.2603319 -0.2603319 0.5721725), wk = 0.0032206 + k( 557) = ( 0.2531005 -0.2531005 0.5721725), wk = 0.0032206 + k( 558) = ( 0.2458690 -0.2458690 0.5721725), wk = 0.0032206 + k( 559) = ( 0.2386376 -0.2386376 0.5721725), wk = 0.0032206 + k( 560) = ( 0.2314061 -0.2314061 0.5721725), wk = 0.0032206 + k( 561) = ( 0.2241747 -0.2241747 0.5721725), wk = 0.0032206 + k( 562) = ( 0.2169432 -0.2169432 0.5721725), wk = 0.0032206 + k( 563) = ( 0.2097118 -0.2097118 0.5721725), wk = 0.0032206 + k( 564) = ( 0.2024804 -0.2024804 0.5721725), wk = 0.0032206 + k( 565) = ( 0.1952489 -0.1952489 0.5721725), wk = 0.0032206 + k( 566) = ( 0.1880175 -0.1880175 0.5721725), wk = 0.0032206 + k( 567) = ( 0.1807860 -0.1807860 0.5721725), wk = 0.0032206 + k( 568) = ( 0.1735546 -0.1735546 0.5721725), wk = 0.0032206 + k( 569) = ( 0.1663232 -0.1663232 0.5721725), wk = 0.0032206 + k( 570) = ( 0.1590917 -0.1590917 0.5721725), wk = 0.0032206 + k( 571) = ( 0.1518603 -0.1518603 0.5721725), wk = 0.0032206 + k( 572) = ( 0.1446288 -0.1446288 0.5721725), wk = 0.0032206 + k( 573) = ( 0.1373974 -0.1373974 0.5721725), wk = 0.0032206 + k( 574) = ( 0.1301659 -0.1301659 0.5721725), wk = 0.0032206 + k( 575) = ( 0.1229345 -0.1229345 0.5721725), wk = 0.0032206 + k( 576) = ( 0.1157031 -0.1157031 0.5721725), wk = 0.0032206 + k( 577) = ( 0.1084716 -0.1084716 0.5721725), wk = 0.0032206 + k( 578) = ( 0.1012402 -0.1012402 0.5721725), wk = 0.0032206 + k( 579) = ( 0.0940087 -0.0940087 0.5721725), wk = 0.0032206 + k( 580) = ( 0.0867773 -0.0867773 0.5721725), wk = 0.0032206 + k( 581) = ( 0.0795459 -0.0795459 0.5721725), wk = 0.0032206 + k( 582) = ( 0.0723144 -0.0723144 0.5721725), wk = 0.0032206 + k( 583) = ( 0.0650830 -0.0650830 0.5721725), wk = 0.0032206 + k( 584) = ( 0.0578515 -0.0578515 0.5721725), wk = 0.0032206 + k( 585) = ( 0.0506201 -0.0506201 0.5721725), wk = 0.0032206 + k( 586) = ( 0.0433886 -0.0433886 0.5721725), wk = 0.0032206 + k( 587) = ( 0.0361572 -0.0361572 0.5721725), wk = 0.0032206 + k( 588) = ( 0.0289258 -0.0289258 0.5721725), wk = 0.0032206 + k( 589) = ( 0.0216943 -0.0216943 0.5721725), wk = 0.0032206 + k( 590) = ( 0.0144629 -0.0144629 0.5721725), wk = 0.0032206 + k( 591) = ( 0.0072314 -0.0072314 0.5721725), wk = 0.0032206 + k( 592) = ( 0.0000000 0.0000000 0.5721725), wk = 0.0032206 + k( 593) = ( 0.7272166 -0.7272166 0.0000000), wk = 0.0032206 + k( 594) = ( 0.7272166 -0.7272166 0.0102179), wk = 0.0032206 + k( 595) = ( 0.7272166 -0.7272166 0.0204346), wk = 0.0032206 + k( 596) = ( 0.7272166 -0.7272166 0.0306524), wk = 0.0032206 + k( 597) = ( 0.7272166 -0.7272166 0.0408691), wk = 0.0032206 + k( 598) = ( 0.7272166 -0.7272166 0.0510870), wk = 0.0032206 + k( 599) = ( 0.7272166 -0.7272166 0.0613037), wk = 0.0032206 + k( 600) = ( 0.7272166 -0.7272166 0.0715216), wk = 0.0032206 + k( 601) = ( 0.7272166 -0.7272166 0.0817394), wk = 0.0032206 + k( 602) = ( 0.7272166 -0.7272166 0.0919561), wk = 0.0032206 + k( 603) = ( 0.7272166 -0.7272166 0.1021740), wk = 0.0032206 + k( 604) = ( 0.7272166 -0.7272166 0.1123907), wk = 0.0032206 + k( 605) = ( 0.7272166 -0.7272166 0.1226086), wk = 0.0032206 + k( 606) = ( 0.7272166 -0.7272166 0.1328253), wk = 0.0032206 + k( 607) = ( 0.7272166 -0.7272166 0.1430431), wk = 0.0032206 + k( 608) = ( 0.7272166 -0.7272166 0.1532610), wk = 0.0032206 + k( 609) = ( 0.7272166 -0.7272166 0.1634777), wk = 0.0032206 + k( 610) = ( 0.7272166 -0.7272166 0.1736956), wk = 0.0032206 + k( 611) = ( 0.7272166 -0.7272166 0.1839123), wk = 0.0032206 + k( 612) = ( 0.7272166 -0.7272166 0.1941301), wk = 0.0032206 + k( 613) = ( 0.7272166 -0.7272166 0.2043468), wk = 0.0032206 + k( 614) = ( 0.7272166 -0.7272166 0.2145647), wk = 0.0032206 + k( 615) = ( 0.7272166 -0.7272166 0.2247825), wk = 0.0032206 + k( 616) = ( 0.7272166 -0.7272166 0.2349993), wk = 0.0032206 + k( 617) = ( 0.7272166 -0.7272166 0.2452171), wk = 0.0032206 + k( 618) = ( 0.7272166 -0.7272166 0.2554338), wk = 0.0032206 + k( 619) = ( 0.7272166 -0.7272166 0.2656517), wk = 0.0032206 + k( 620) = ( 0.7272166 -0.7272166 0.2758684), wk = 0.0032206 + k( 621) = ( 0.7272166 -0.7272166 0.2860863), wk = 0.0032206 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032206 + k( 2) = ( -0.0050000 0.0050000 0.0000000), wk = 0.0032206 + k( 3) = ( -0.0100000 0.0100000 0.0000000), wk = 0.0032206 + k( 4) = ( -0.0150000 0.0150000 0.0000000), wk = 0.0032206 + k( 5) = ( -0.0200000 0.0200000 0.0000000), wk = 0.0032206 + k( 6) = ( -0.0250000 0.0250000 0.0000000), wk = 0.0032206 + k( 7) = ( -0.0300000 0.0300000 0.0000000), wk = 0.0032206 + k( 8) = ( -0.0350000 0.0350000 0.0000000), wk = 0.0032206 + k( 9) = ( -0.0400000 0.0400000 0.0000000), wk = 0.0032206 + k( 10) = ( -0.0450000 0.0450000 0.0000000), wk = 0.0032206 + k( 11) = ( -0.0500000 0.0500000 0.0000000), wk = 0.0032206 + k( 12) = ( -0.0550000 0.0550000 0.0000000), wk = 0.0032206 + k( 13) = ( -0.0600000 0.0600000 0.0000000), wk = 0.0032206 + k( 14) = ( -0.0650000 0.0650000 0.0000000), wk = 0.0032206 + k( 15) = ( -0.0700000 0.0700000 0.0000000), wk = 0.0032206 + k( 16) = ( -0.0750000 0.0750000 0.0000000), wk = 0.0032206 + k( 17) = ( -0.0800000 0.0800000 0.0000000), wk = 0.0032206 + k( 18) = ( -0.0850000 0.0850000 0.0000000), wk = 0.0032206 + k( 19) = ( -0.0900000 0.0900000 0.0000000), wk = 0.0032206 + k( 20) = ( -0.0950000 0.0950000 0.0000000), wk = 0.0032206 + k( 21) = ( -0.1000000 0.1000000 0.0000000), wk = 0.0032206 + k( 22) = ( -0.1050000 0.1050000 0.0000000), wk = 0.0032206 + k( 23) = ( -0.1100000 0.1100000 0.0000000), wk = 0.0032206 + k( 24) = ( -0.1150000 0.1150000 0.0000000), wk = 0.0032206 + k( 25) = ( -0.1200000 0.1200000 0.0000000), wk = 0.0032206 + k( 26) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0032206 + k( 27) = ( -0.1300000 0.1300000 0.0000000), wk = 0.0032206 + k( 28) = ( -0.1350000 0.1350000 0.0000000), wk = 0.0032206 + k( 29) = ( -0.1400000 0.1400000 0.0000000), wk = 0.0032206 + k( 30) = ( -0.1450000 0.1450000 0.0000000), wk = 0.0032206 + k( 31) = ( -0.1500000 0.1500000 0.0000000), wk = 0.0032206 + k( 32) = ( -0.1550000 0.1550000 0.0000000), wk = 0.0032206 + k( 33) = ( -0.1600000 0.1600000 0.0000000), wk = 0.0032206 + k( 34) = ( -0.1650000 0.1650000 0.0000000), wk = 0.0032206 + k( 35) = ( -0.1700000 0.1700000 0.0000000), wk = 0.0032206 + k( 36) = ( -0.1750000 0.1750000 0.0000000), wk = 0.0032206 + k( 37) = ( -0.1800000 0.1800000 0.0000000), wk = 0.0032206 + k( 38) = ( -0.1850000 0.1850000 0.0000000), wk = 0.0032206 + k( 39) = ( -0.1900000 0.1900000 0.0000000), wk = 0.0032206 + k( 40) = ( -0.1950000 0.1950000 0.0000000), wk = 0.0032206 + k( 41) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0032206 + k( 42) = ( -0.2050000 0.2050000 0.0000000), wk = 0.0032206 + k( 43) = ( -0.2100000 0.2100000 0.0000000), wk = 0.0032206 + k( 44) = ( -0.2150000 0.2150000 0.0000000), wk = 0.0032206 + k( 45) = ( -0.2200000 0.2200000 0.0000000), wk = 0.0032206 + k( 46) = ( -0.2250000 0.2250000 0.0000000), wk = 0.0032206 + k( 47) = ( -0.2300000 0.2300000 0.0000000), wk = 0.0032206 + k( 48) = ( -0.2350000 0.2350000 0.0000000), wk = 0.0032206 + k( 49) = ( -0.2400000 0.2400000 0.0000000), wk = 0.0032206 + k( 50) = ( -0.2450000 0.2450000 0.0000000), wk = 0.0032206 + k( 51) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0032206 + k( 52) = ( -0.2550000 0.2550000 0.0000000), wk = 0.0032206 + k( 53) = ( -0.2600000 0.2600000 0.0000000), wk = 0.0032206 + k( 54) = ( -0.2650000 0.2650000 0.0000000), wk = 0.0032206 + k( 55) = ( -0.2700000 0.2700000 0.0000000), wk = 0.0032206 + k( 56) = ( -0.2750000 0.2750000 0.0000000), wk = 0.0032206 + k( 57) = ( -0.2800000 0.2800000 0.0000000), wk = 0.0032206 + k( 58) = ( -0.2850000 0.2850000 0.0000000), wk = 0.0032206 + k( 59) = ( -0.2900000 0.2900000 0.0000000), wk = 0.0032206 + k( 60) = ( -0.2950000 0.2950000 0.0000000), wk = 0.0032206 + k( 61) = ( -0.3000000 0.3000000 0.0000000), wk = 0.0032206 + k( 62) = ( -0.3050000 0.3050000 0.0000000), wk = 0.0032206 + k( 63) = ( -0.3100000 0.3100000 0.0000000), wk = 0.0032206 + k( 64) = ( -0.3150000 0.3150000 0.0000000), wk = 0.0032206 + k( 65) = ( -0.3200000 0.3200000 0.0000000), wk = 0.0032206 + k( 66) = ( -0.3250000 0.3250000 0.0000000), wk = 0.0032206 + k( 67) = ( -0.3300000 0.3300000 0.0000000), wk = 0.0032206 + k( 68) = ( -0.3350000 0.3350000 0.0000000), wk = 0.0032206 + k( 69) = ( -0.3400000 0.3400000 0.0000000), wk = 0.0032206 + k( 70) = ( -0.3450000 0.3450000 0.0000000), wk = 0.0032206 + k( 71) = ( -0.3500000 0.3500000 0.0000000), wk = 0.0032206 + k( 72) = ( -0.3550000 0.3550000 0.0000000), wk = 0.0032206 + k( 73) = ( -0.3600000 0.3600000 0.0000000), wk = 0.0032206 + k( 74) = ( -0.3650000 0.3650000 0.0000000), wk = 0.0032206 + k( 75) = ( -0.3700000 0.3700000 0.0000000), wk = 0.0032206 + k( 76) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0032206 + k( 77) = ( -0.3800000 0.3800000 0.0000000), wk = 0.0032206 + k( 78) = ( -0.3850000 0.3850000 0.0000000), wk = 0.0032206 + k( 79) = ( -0.3900000 0.3900000 0.0000000), wk = 0.0032206 + k( 80) = ( -0.3950000 0.3950000 0.0000000), wk = 0.0032206 + k( 81) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0032206 + k( 82) = ( -0.4050000 0.4050000 0.0000000), wk = 0.0032206 + k( 83) = ( -0.4100000 0.4100000 0.0000000), wk = 0.0032206 + k( 84) = ( -0.4150000 0.4150000 0.0000000), wk = 0.0032206 + k( 85) = ( -0.4200000 0.4200000 0.0000000), wk = 0.0032206 + k( 86) = ( -0.4250000 0.4250000 0.0000000), wk = 0.0032206 + k( 87) = ( -0.4300000 0.4300000 0.0000000), wk = 0.0032206 + k( 88) = ( -0.4350000 0.4350000 0.0000000), wk = 0.0032206 + k( 89) = ( -0.4400000 0.4400000 0.0000000), wk = 0.0032206 + k( 90) = ( -0.4450000 0.4450000 0.0000000), wk = 0.0032206 + k( 91) = ( -0.4500000 0.4500000 0.0000000), wk = 0.0032206 + k( 92) = ( -0.4550000 0.4550000 0.0000000), wk = 0.0032206 + k( 93) = ( -0.4600000 0.4600000 0.0000000), wk = 0.0032206 + k( 94) = ( -0.4650000 0.4650000 0.0000000), wk = 0.0032206 + k( 95) = ( -0.4700000 0.4700000 0.0000000), wk = 0.0032206 + k( 96) = ( -0.4750000 0.4750000 0.0000000), wk = 0.0032206 + k( 97) = ( -0.4800000 0.4800000 0.0000000), wk = 0.0032206 + k( 98) = ( -0.4850000 0.4850000 0.0000000), wk = 0.0032206 + k( 99) = ( -0.4900000 0.4900000 0.0000000), wk = 0.0032206 + k( 100) = ( -0.4950000 0.4950000 0.0000000), wk = 0.0032206 + k( 101) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0032206 + k( 102) = ( -0.5000000 0.5000000 -0.0051590), wk = 0.0032206 + k( 103) = ( -0.5000000 0.5000000 -0.0103170), wk = 0.0032206 + k( 104) = ( -0.5000000 0.5000000 -0.0154760), wk = 0.0032206 + k( 105) = ( -0.5000000 0.5000000 -0.0206350), wk = 0.0032206 + k( 106) = ( -0.5000000 0.5000000 -0.0257930), wk = 0.0032206 + k( 107) = ( -0.5000000 0.5000000 -0.0309520), wk = 0.0032206 + k( 108) = ( -0.5000000 0.5000000 -0.0361110), wk = 0.0032206 + k( 109) = ( -0.5000000 0.5000000 -0.0412690), wk = 0.0032206 + k( 110) = ( -0.5000000 0.5000000 -0.0464280), wk = 0.0032206 + k( 111) = ( -0.5000000 0.5000000 -0.0515870), wk = 0.0032206 + k( 112) = ( -0.5000000 0.5000000 -0.0567450), wk = 0.0032206 + k( 113) = ( -0.5000000 0.5000000 -0.0619040), wk = 0.0032206 + k( 114) = ( -0.5000000 0.5000000 -0.0670630), wk = 0.0032206 + k( 115) = ( -0.5000000 0.5000000 -0.0722210), wk = 0.0032206 + k( 116) = ( -0.5000000 0.5000000 -0.0773800), wk = 0.0032206 + k( 117) = ( -0.4964780 0.4964780 -0.0809020), wk = 0.0032206 + k( 118) = ( -0.4929560 0.4929560 -0.0844240), wk = 0.0032206 + k( 119) = ( -0.4894340 0.4894340 -0.0879460), wk = 0.0032206 + k( 120) = ( -0.4859130 0.4859130 -0.0914670), wk = 0.0032206 + k( 121) = ( -0.4823910 0.4823910 -0.0949890), wk = 0.0032206 + k( 122) = ( -0.4788690 0.4788690 -0.0985110), wk = 0.0032206 + k( 123) = ( -0.4753470 0.4753470 -0.1020330), wk = 0.0032206 + k( 124) = ( -0.4718250 0.4718250 -0.1055550), wk = 0.0032206 + k( 125) = ( -0.4683030 0.4683030 -0.1090760), wk = 0.0032206 + k( 126) = ( -0.4647820 0.4647820 -0.1125980), wk = 0.0032206 + k( 127) = ( -0.4612600 0.4612600 -0.1161200), wk = 0.0032206 + k( 128) = ( -0.4577380 0.4577380 -0.1196420), wk = 0.0032206 + k( 129) = ( -0.4542160 0.4542160 -0.1231640), wk = 0.0032206 + k( 130) = ( -0.4506940 0.4506940 -0.1266860), wk = 0.0032206 + k( 131) = ( -0.4471720 0.4471720 -0.1302080), wk = 0.0032206 + k( 132) = ( -0.4436510 0.4436510 -0.1337290), wk = 0.0032206 + k( 133) = ( -0.4401290 0.4401290 -0.1372510), wk = 0.0032206 + k( 134) = ( -0.4366070 0.4366070 -0.1407730), wk = 0.0032206 + k( 135) = ( -0.4330850 0.4330850 -0.1442950), wk = 0.0032206 + k( 136) = ( -0.4295630 0.4295630 -0.1478170), wk = 0.0032206 + k( 137) = ( -0.4260420 0.4260420 -0.1513380), wk = 0.0032206 + k( 138) = ( -0.4225200 0.4225200 -0.1548600), wk = 0.0032206 + k( 139) = ( -0.4189980 0.4189980 -0.1583820), wk = 0.0032206 + k( 140) = ( -0.4154760 0.4154760 -0.1619040), wk = 0.0032206 + k( 141) = ( -0.4119540 0.4119540 -0.1654260), wk = 0.0032206 + k( 142) = ( -0.4084320 0.4084320 -0.1689480), wk = 0.0032206 + k( 143) = ( -0.4049110 0.4049110 -0.1724690), wk = 0.0032206 + k( 144) = ( -0.4013890 0.4013890 -0.1759910), wk = 0.0032206 + k( 145) = ( -0.3978670 0.3978670 -0.1795130), wk = 0.0032206 + k( 146) = ( -0.3943450 0.3943450 -0.1830350), wk = 0.0032206 + k( 147) = ( -0.3908230 0.3908230 -0.1865570), wk = 0.0032206 + k( 148) = ( -0.3873010 0.3873010 -0.1900790), wk = 0.0032206 + k( 149) = ( -0.3837790 0.3837790 -0.1936010), wk = 0.0032206 + k( 150) = ( -0.3802580 0.3802580 -0.1971220), wk = 0.0032206 + k( 151) = ( -0.3767360 0.3767360 -0.2006440), wk = 0.0032206 + k( 152) = ( -0.3732140 0.3732140 -0.2041660), wk = 0.0032206 + k( 153) = ( -0.3696920 0.3696920 -0.2076880), wk = 0.0032206 + k( 154) = ( -0.3661700 0.3661700 -0.2112100), wk = 0.0032206 + k( 155) = ( -0.3626480 0.3626480 -0.2147320), wk = 0.0032206 + k( 156) = ( -0.3591270 0.3591270 -0.2182530), wk = 0.0032206 + k( 157) = ( -0.3556050 0.3556050 -0.2217750), wk = 0.0032206 + k( 158) = ( -0.3520830 0.3520830 -0.2252970), wk = 0.0032206 + k( 159) = ( -0.3485610 0.3485610 -0.2288190), wk = 0.0032206 + k( 160) = ( -0.3450390 0.3450390 -0.2323410), wk = 0.0032206 + k( 161) = ( -0.3415180 0.3415180 -0.2358630), wk = 0.0032206 + k( 162) = ( -0.3379960 0.3379960 -0.2393840), wk = 0.0032206 + k( 163) = ( -0.3344740 0.3344740 -0.2429060), wk = 0.0032206 + k( 164) = ( -0.3309520 0.3309520 -0.2464280), wk = 0.0032206 + k( 165) = ( -0.3274300 0.3274300 -0.2499500), wk = 0.0032206 + k( 166) = ( -0.3239080 0.3239080 -0.2534720), wk = 0.0032206 + k( 167) = ( -0.3203870 0.3203870 -0.2569930), wk = 0.0032206 + k( 168) = ( -0.3168650 0.3168650 -0.2605150), wk = 0.0032206 + k( 169) = ( -0.3133430 0.3133430 -0.2640370), wk = 0.0032206 + k( 170) = ( -0.3098210 0.3098210 -0.2675590), wk = 0.0032206 + k( 171) = ( -0.3062990 0.3062990 -0.2710810), wk = 0.0032206 + k( 172) = ( -0.3027770 0.3027770 -0.2746030), wk = 0.0032206 + k( 173) = ( -0.2992560 0.2992560 -0.2781240), wk = 0.0032206 + k( 174) = ( -0.2957340 0.2957340 -0.2816460), wk = 0.0032206 + k( 175) = ( -0.2922120 0.2922120 -0.2851680), wk = 0.0032206 + k( 176) = ( -0.2886900 0.2886900 -0.2886900), wk = 0.0032206 + k( 177) = ( -0.2851690 0.2851690 -0.2851690), wk = 0.0032206 + k( 178) = ( -0.2816490 0.2816490 -0.2816490), wk = 0.0032206 + k( 179) = ( -0.2781280 0.2781280 -0.2781280), wk = 0.0032206 + k( 180) = ( -0.2746080 0.2746080 -0.2746080), wk = 0.0032206 + k( 181) = ( -0.2710870 0.2710870 -0.2710870), wk = 0.0032206 + k( 182) = ( -0.2675660 0.2675660 -0.2675660), wk = 0.0032206 + k( 183) = ( -0.2640460 0.2640460 -0.2640460), wk = 0.0032206 + k( 184) = ( -0.2605250 0.2605250 -0.2605250), wk = 0.0032206 + k( 185) = ( -0.2570050 0.2570050 -0.2570050), wk = 0.0032206 + k( 186) = ( -0.2534840 0.2534840 -0.2534840), wk = 0.0032206 + k( 187) = ( -0.2499630 0.2499630 -0.2499630), wk = 0.0032206 + k( 188) = ( -0.2464430 0.2464430 -0.2464430), wk = 0.0032206 + k( 189) = ( -0.2429220 0.2429220 -0.2429220), wk = 0.0032206 + k( 190) = ( -0.2394010 0.2394010 -0.2394010), wk = 0.0032206 + k( 191) = ( -0.2358810 0.2358810 -0.2358810), wk = 0.0032206 + k( 192) = ( -0.2323600 0.2323600 -0.2323600), wk = 0.0032206 + k( 193) = ( -0.2288400 0.2288400 -0.2288400), wk = 0.0032206 + k( 194) = ( -0.2253190 0.2253190 -0.2253190), wk = 0.0032206 + k( 195) = ( -0.2217980 0.2217980 -0.2217980), wk = 0.0032206 + k( 196) = ( -0.2182780 0.2182780 -0.2182780), wk = 0.0032206 + k( 197) = ( -0.2147570 0.2147570 -0.2147570), wk = 0.0032206 + k( 198) = ( -0.2112370 0.2112370 -0.2112370), wk = 0.0032206 + k( 199) = ( -0.2077160 0.2077160 -0.2077160), wk = 0.0032206 + k( 200) = ( -0.2041950 0.2041950 -0.2041950), wk = 0.0032206 + k( 201) = ( -0.2006750 0.2006750 -0.2006750), wk = 0.0032206 + k( 202) = ( -0.1971540 0.1971540 -0.1971540), wk = 0.0032206 + k( 203) = ( -0.1936340 0.1936340 -0.1936340), wk = 0.0032206 + k( 204) = ( -0.1901130 0.1901130 -0.1901130), wk = 0.0032206 + k( 205) = ( -0.1865920 0.1865920 -0.1865920), wk = 0.0032206 + k( 206) = ( -0.1830720 0.1830720 -0.1830720), wk = 0.0032206 + k( 207) = ( -0.1795510 0.1795510 -0.1795510), wk = 0.0032206 + k( 208) = ( -0.1760300 0.1760300 -0.1760300), wk = 0.0032206 + k( 209) = ( -0.1725100 0.1725100 -0.1725100), wk = 0.0032206 + k( 210) = ( -0.1689890 0.1689890 -0.1689890), wk = 0.0032206 + k( 211) = ( -0.1654690 0.1654690 -0.1654690), wk = 0.0032206 + k( 212) = ( -0.1619480 0.1619480 -0.1619480), wk = 0.0032206 + k( 213) = ( -0.1584270 0.1584270 -0.1584270), wk = 0.0032206 + k( 214) = ( -0.1549070 0.1549070 -0.1549070), wk = 0.0032206 + k( 215) = ( -0.1513860 0.1513860 -0.1513860), wk = 0.0032206 + k( 216) = ( -0.1478660 0.1478660 -0.1478660), wk = 0.0032206 + k( 217) = ( -0.1443450 0.1443450 -0.1443450), wk = 0.0032206 + k( 218) = ( -0.1408240 0.1408240 -0.1408240), wk = 0.0032206 + k( 219) = ( -0.1373040 0.1373040 -0.1373040), wk = 0.0032206 + k( 220) = ( -0.1337830 0.1337830 -0.1337830), wk = 0.0032206 + k( 221) = ( -0.1302630 0.1302630 -0.1302630), wk = 0.0032206 + k( 222) = ( -0.1267420 0.1267420 -0.1267420), wk = 0.0032206 + k( 223) = ( -0.1232210 0.1232210 -0.1232210), wk = 0.0032206 + k( 224) = ( -0.1197010 0.1197010 -0.1197010), wk = 0.0032206 + k( 225) = ( -0.1161800 0.1161800 -0.1161800), wk = 0.0032206 + k( 226) = ( -0.1126600 0.1126600 -0.1126600), wk = 0.0032206 + k( 227) = ( -0.1091390 0.1091390 -0.1091390), wk = 0.0032206 + k( 228) = ( -0.1056180 0.1056180 -0.1056180), wk = 0.0032206 + k( 229) = ( -0.1020980 0.1020980 -0.1020980), wk = 0.0032206 + k( 230) = ( -0.0985770 0.0985770 -0.0985770), wk = 0.0032206 + k( 231) = ( -0.0950560 0.0950560 -0.0950560), wk = 0.0032206 + k( 232) = ( -0.0915360 0.0915360 -0.0915360), wk = 0.0032206 + k( 233) = ( -0.0880150 0.0880150 -0.0880150), wk = 0.0032206 + k( 234) = ( -0.0844950 0.0844950 -0.0844950), wk = 0.0032206 + k( 235) = ( -0.0809740 0.0809740 -0.0809740), wk = 0.0032206 + k( 236) = ( -0.0774530 0.0774530 -0.0774530), wk = 0.0032206 + k( 237) = ( -0.0739330 0.0739330 -0.0739330), wk = 0.0032206 + k( 238) = ( -0.0704120 0.0704120 -0.0704120), wk = 0.0032206 + k( 239) = ( -0.0668920 0.0668920 -0.0668920), wk = 0.0032206 + k( 240) = ( -0.0633710 0.0633710 -0.0633710), wk = 0.0032206 + k( 241) = ( -0.0598500 0.0598500 -0.0598500), wk = 0.0032206 + k( 242) = ( -0.0563300 0.0563300 -0.0563300), wk = 0.0032206 + k( 243) = ( -0.0528090 0.0528090 -0.0528090), wk = 0.0032206 + k( 244) = ( -0.0492890 0.0492890 -0.0492890), wk = 0.0032206 + k( 245) = ( -0.0457680 0.0457680 -0.0457680), wk = 0.0032206 + k( 246) = ( -0.0422470 0.0422470 -0.0422470), wk = 0.0032206 + k( 247) = ( -0.0387270 0.0387270 -0.0387270), wk = 0.0032206 + k( 248) = ( -0.0352060 0.0352060 -0.0352060), wk = 0.0032206 + k( 249) = ( -0.0316850 0.0316850 -0.0316850), wk = 0.0032206 + k( 250) = ( -0.0281650 0.0281650 -0.0281650), wk = 0.0032206 + k( 251) = ( -0.0246440 0.0246440 -0.0246440), wk = 0.0032206 + k( 252) = ( -0.0211240 0.0211240 -0.0211240), wk = 0.0032206 + k( 253) = ( -0.0176030 0.0176030 -0.0176030), wk = 0.0032206 + k( 254) = ( -0.0140820 0.0140820 -0.0140820), wk = 0.0032206 + k( 255) = ( -0.0105620 0.0105620 -0.0105620), wk = 0.0032206 + k( 256) = ( -0.0070410 0.0070410 -0.0070410), wk = 0.0032206 + k( 257) = ( -0.0035210 0.0035210 -0.0035210), wk = 0.0032206 + k( 258) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032206 + k( 259) = ( 0.0089290 0.0089290 -0.0089290), wk = 0.0032206 + k( 260) = ( 0.0178570 0.0178570 -0.0178570), wk = 0.0032206 + k( 261) = ( 0.0267860 0.0267860 -0.0267860), wk = 0.0032206 + k( 262) = ( 0.0357140 0.0357140 -0.0357140), wk = 0.0032206 + k( 263) = ( 0.0446430 0.0446430 -0.0446430), wk = 0.0032206 + k( 264) = ( 0.0535710 0.0535710 -0.0535710), wk = 0.0032206 + k( 265) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0032206 + k( 266) = ( 0.0714290 0.0714290 -0.0714290), wk = 0.0032206 + k( 267) = ( 0.0803570 0.0803570 -0.0803570), wk = 0.0032206 + k( 268) = ( 0.0892860 0.0892860 -0.0892860), wk = 0.0032206 + k( 269) = ( 0.0982140 0.0982140 -0.0982140), wk = 0.0032206 + k( 270) = ( 0.1071430 0.1071430 -0.1071430), wk = 0.0032206 + k( 271) = ( 0.1160710 0.1160710 -0.1160710), wk = 0.0032206 + k( 272) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0032206 + k( 273) = ( 0.1339290 0.1339290 -0.1339290), wk = 0.0032206 + k( 274) = ( 0.1428570 0.1428570 -0.1428570), wk = 0.0032206 + k( 275) = ( 0.1517860 0.1517860 -0.1517860), wk = 0.0032206 + k( 276) = ( 0.1607140 0.1607140 -0.1607140), wk = 0.0032206 + k( 277) = ( 0.1696430 0.1696430 -0.1696430), wk = 0.0032206 + k( 278) = ( 0.1785710 0.1785710 -0.1785710), wk = 0.0032206 + k( 279) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0032206 + k( 280) = ( 0.1964290 0.1964290 -0.1964290), wk = 0.0032206 + k( 281) = ( 0.2053570 0.2053570 -0.2053570), wk = 0.0032206 + k( 282) = ( 0.2142860 0.2142860 -0.2142860), wk = 0.0032206 + k( 283) = ( 0.2232140 0.2232140 -0.2232140), wk = 0.0032206 + k( 284) = ( 0.2321430 0.2321430 -0.2321430), wk = 0.0032206 + k( 285) = ( 0.2410710 0.2410710 -0.2410710), wk = 0.0032206 + k( 286) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0032206 + k( 287) = ( 0.2589290 0.2589290 -0.2589290), wk = 0.0032206 + k( 288) = ( 0.2678570 0.2678570 -0.2678570), wk = 0.0032206 + k( 289) = ( 0.2767860 0.2767860 -0.2767860), wk = 0.0032206 + k( 290) = ( 0.2857140 0.2857140 -0.2857140), wk = 0.0032206 + k( 291) = ( 0.2946430 0.2946430 -0.2946430), wk = 0.0032206 + k( 292) = ( 0.3035710 0.3035710 -0.3035710), wk = 0.0032206 + k( 293) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0032206 + k( 294) = ( 0.3214290 0.3214290 -0.3214290), wk = 0.0032206 + k( 295) = ( 0.3303570 0.3303570 -0.3303570), wk = 0.0032206 + k( 296) = ( 0.3392860 0.3392860 -0.3392860), wk = 0.0032206 + k( 297) = ( 0.3482140 0.3482140 -0.3482140), wk = 0.0032206 + k( 298) = ( 0.3571430 0.3571430 -0.3571430), wk = 0.0032206 + k( 299) = ( 0.3660710 0.3660710 -0.3660710), wk = 0.0032206 + k( 300) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0032206 + k( 301) = ( 0.3839290 0.3839290 -0.3839290), wk = 0.0032206 + k( 302) = ( 0.3928570 0.3928570 -0.3928570), wk = 0.0032206 + k( 303) = ( 0.4017860 0.4017860 -0.4017860), wk = 0.0032206 + k( 304) = ( 0.4107140 0.4107140 -0.4107140), wk = 0.0032206 + k( 305) = ( 0.4196430 0.4196430 -0.4196430), wk = 0.0032206 + k( 306) = ( 0.4285710 0.4285710 -0.4285710), wk = 0.0032206 + k( 307) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0032206 + k( 308) = ( 0.4464290 0.4464290 -0.4464290), wk = 0.0032206 + k( 309) = ( 0.4553570 0.4553570 -0.4553570), wk = 0.0032206 + k( 310) = ( 0.4642860 0.4642860 -0.4642860), wk = 0.0032206 + k( 311) = ( 0.4732140 0.4732140 -0.4732140), wk = 0.0032206 + k( 312) = ( 0.4821430 0.4821430 -0.4821430), wk = 0.0032206 + k( 313) = ( 0.4910710 0.4910710 -0.4910710), wk = 0.0032206 + k( 314) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032206 + k( 315) = ( 0.4964780 0.5035220 -0.5035220), wk = 0.0032206 + k( 316) = ( 0.4929560 0.5070440 -0.5070440), wk = 0.0032206 + k( 317) = ( 0.4894340 0.5105660 -0.5105660), wk = 0.0032206 + k( 318) = ( 0.4859130 0.5140870 -0.5140870), wk = 0.0032206 + k( 319) = ( 0.4823910 0.5176090 -0.5176090), wk = 0.0032206 + k( 320) = ( 0.4788690 0.5211310 -0.5211310), wk = 0.0032206 + k( 321) = ( 0.4753470 0.5246530 -0.5246530), wk = 0.0032206 + k( 322) = ( 0.4718250 0.5281750 -0.5281750), wk = 0.0032206 + k( 323) = ( 0.4683030 0.5316970 -0.5316970), wk = 0.0032206 + k( 324) = ( 0.4647820 0.5352180 -0.5352180), wk = 0.0032206 + k( 325) = ( 0.4612600 0.5387400 -0.5387400), wk = 0.0032206 + k( 326) = ( 0.4577380 0.5422620 -0.5422620), wk = 0.0032206 + k( 327) = ( 0.4542160 0.5457840 -0.5457840), wk = 0.0032206 + k( 328) = ( 0.4506940 0.5493060 -0.5493060), wk = 0.0032206 + k( 329) = ( 0.4471720 0.5528280 -0.5528280), wk = 0.0032206 + k( 330) = ( 0.4436510 0.5563490 -0.5563490), wk = 0.0032206 + k( 331) = ( 0.4401290 0.5598710 -0.5598710), wk = 0.0032206 + k( 332) = ( 0.4366070 0.5633930 -0.5633930), wk = 0.0032206 + k( 333) = ( 0.4330850 0.5669150 -0.5669150), wk = 0.0032206 + k( 334) = ( 0.4295630 0.5704370 -0.5704370), wk = 0.0032206 + k( 335) = ( 0.4260420 0.5739590 -0.5739590), wk = 0.0032206 + k( 336) = ( 0.4225200 0.5774800 -0.5774800), wk = 0.0032206 + k( 337) = ( 0.4189980 0.5810020 -0.5810020), wk = 0.0032206 + k( 338) = ( 0.4154760 0.5845240 -0.5845240), wk = 0.0032206 + k( 339) = ( 0.4119540 0.5880460 -0.5880460), wk = 0.0032206 + k( 340) = ( 0.4084320 0.5915680 -0.5915680), wk = 0.0032206 + k( 341) = ( 0.4049110 0.5950900 -0.5950900), wk = 0.0032206 + k( 342) = ( 0.4013890 0.5986110 -0.5986110), wk = 0.0032206 + k( 343) = ( 0.3978670 0.6021330 -0.6021330), wk = 0.0032206 + k( 344) = ( 0.3943450 0.6056550 -0.6056550), wk = 0.0032206 + k( 345) = ( 0.3908230 0.6091770 -0.6091770), wk = 0.0032206 + k( 346) = ( 0.3873010 0.6126990 -0.6126990), wk = 0.0032206 + k( 347) = ( 0.3837790 0.6162210 -0.6162210), wk = 0.0032206 + k( 348) = ( 0.3802580 0.6197420 -0.6197420), wk = 0.0032206 + k( 349) = ( 0.3767360 0.6232640 -0.6232640), wk = 0.0032206 + k( 350) = ( 0.3732140 0.6267860 -0.6267860), wk = 0.0032206 + k( 351) = ( 0.3696920 0.6303080 -0.6303080), wk = 0.0032206 + k( 352) = ( 0.3661700 0.6338300 -0.6338300), wk = 0.0032206 + k( 353) = ( 0.3626480 0.6373520 -0.6373520), wk = 0.0032206 + k( 354) = ( 0.3591270 0.6408730 -0.6408730), wk = 0.0032206 + k( 355) = ( 0.3556050 0.6443950 -0.6443950), wk = 0.0032206 + k( 356) = ( 0.3520830 0.6479170 -0.6479170), wk = 0.0032206 + k( 357) = ( 0.3485610 0.6514390 -0.6514390), wk = 0.0032206 + k( 358) = ( 0.3450390 0.6549610 -0.6549610), wk = 0.0032206 + k( 359) = ( 0.3415180 0.6584820 -0.6584820), wk = 0.0032206 + k( 360) = ( 0.3379960 0.6620040 -0.6620040), wk = 0.0032206 + k( 361) = ( 0.3344740 0.6655260 -0.6655260), wk = 0.0032206 + k( 362) = ( 0.3309520 0.6690480 -0.6690480), wk = 0.0032206 + k( 363) = ( 0.3274300 0.6725700 -0.6725700), wk = 0.0032206 + k( 364) = ( 0.3239080 0.6760920 -0.6760920), wk = 0.0032206 + k( 365) = ( 0.3203870 0.6796130 -0.6796130), wk = 0.0032206 + k( 366) = ( 0.3168650 0.6831350 -0.6831350), wk = 0.0032206 + k( 367) = ( 0.3133430 0.6866570 -0.6866570), wk = 0.0032206 + k( 368) = ( 0.3098210 0.6901790 -0.6901790), wk = 0.0032206 + k( 369) = ( 0.3062990 0.6937010 -0.6937010), wk = 0.0032206 + k( 370) = ( 0.3027770 0.6972230 -0.6972230), wk = 0.0032206 + k( 371) = ( 0.2992560 0.7007440 -0.7007440), wk = 0.0032206 + k( 372) = ( 0.2957340 0.7042660 -0.7042660), wk = 0.0032206 + k( 373) = ( 0.2922120 0.7077880 -0.7077880), wk = 0.0032206 + k( 374) = ( 0.2886900 0.7113100 -0.7113100), wk = 0.0032206 + k( 375) = ( 0.2790670 0.7042660 -0.7042660), wk = 0.0032206 + k( 376) = ( 0.2694440 0.6972230 -0.6972230), wk = 0.0032206 + k( 377) = ( 0.2598210 0.6901790 -0.6901790), wk = 0.0032206 + k( 378) = ( 0.2501980 0.6831350 -0.6831350), wk = 0.0032206 + k( 379) = ( 0.2405750 0.6760920 -0.6760920), wk = 0.0032206 + k( 380) = ( 0.2309520 0.6690480 -0.6690480), wk = 0.0032206 + k( 381) = ( 0.2213290 0.6620040 -0.6620040), wk = 0.0032206 + k( 382) = ( 0.2117060 0.6549610 -0.6549610), wk = 0.0032206 + k( 383) = ( 0.2020830 0.6479170 -0.6479170), wk = 0.0032206 + k( 384) = ( 0.1924600 0.6408730 -0.6408730), wk = 0.0032206 + k( 385) = ( 0.1828370 0.6338300 -0.6338300), wk = 0.0032206 + k( 386) = ( 0.1732140 0.6267860 -0.6267860), wk = 0.0032206 + k( 387) = ( 0.1635910 0.6197420 -0.6197420), wk = 0.0032206 + k( 388) = ( 0.1539680 0.6126990 -0.6126990), wk = 0.0032206 + k( 389) = ( 0.1443450 0.6056550 -0.6056550), wk = 0.0032206 + k( 390) = ( 0.1347220 0.5986110 -0.5986110), wk = 0.0032206 + k( 391) = ( 0.1250990 0.5915680 -0.5915680), wk = 0.0032206 + k( 392) = ( 0.1154760 0.5845240 -0.5845240), wk = 0.0032206 + k( 393) = ( 0.1058530 0.5774800 -0.5774800), wk = 0.0032206 + k( 394) = ( 0.0962300 0.5704370 -0.5704370), wk = 0.0032206 + k( 395) = ( 0.0866070 0.5633930 -0.5633930), wk = 0.0032206 + k( 396) = ( 0.0769840 0.5563490 -0.5563490), wk = 0.0032206 + k( 397) = ( 0.0673610 0.5493060 -0.5493060), wk = 0.0032206 + k( 398) = ( 0.0577380 0.5422620 -0.5422620), wk = 0.0032206 + k( 399) = ( 0.0481150 0.5352180 -0.5352180), wk = 0.0032206 + k( 400) = ( 0.0384920 0.5281750 -0.5281750), wk = 0.0032206 + k( 401) = ( 0.0288690 0.5211310 -0.5211310), wk = 0.0032206 + k( 402) = ( 0.0192460 0.5140870 -0.5140870), wk = 0.0032206 + k( 403) = ( 0.0096230 0.5070440 -0.5070440), wk = 0.0032206 + k( 404) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0032206 + k( 405) = ( -0.0035210 0.5035210 -0.4964790), wk = 0.0032206 + k( 406) = ( -0.0070420 0.5070420 -0.4929580), wk = 0.0032206 + k( 407) = ( -0.0105630 0.5105630 -0.4894370), wk = 0.0032206 + k( 408) = ( -0.0140850 0.5140850 -0.4859150), wk = 0.0032206 + k( 409) = ( -0.0176060 0.5176060 -0.4823940), wk = 0.0032206 + k( 410) = ( -0.0211270 0.5211270 -0.4788730), wk = 0.0032206 + k( 411) = ( -0.0246480 0.5246480 -0.4753520), wk = 0.0032206 + k( 412) = ( -0.0281690 0.5281690 -0.4718310), wk = 0.0032206 + k( 413) = ( -0.0316900 0.5316900 -0.4683100), wk = 0.0032206 + k( 414) = ( -0.0352110 0.5352110 -0.4647890), wk = 0.0032206 + k( 415) = ( -0.0387320 0.5387320 -0.4612680), wk = 0.0032206 + k( 416) = ( -0.0422540 0.5422540 -0.4577460), wk = 0.0032206 + k( 417) = ( -0.0457750 0.5457750 -0.4542250), wk = 0.0032206 + k( 418) = ( -0.0492960 0.5492960 -0.4507040), wk = 0.0032206 + k( 419) = ( -0.0528170 0.5528170 -0.4471830), wk = 0.0032206 + k( 420) = ( -0.0563380 0.5563380 -0.4436620), wk = 0.0032206 + k( 421) = ( -0.0598590 0.5598590 -0.4401410), wk = 0.0032206 + k( 422) = ( -0.0633800 0.5633800 -0.4366200), wk = 0.0032206 + k( 423) = ( -0.0669010 0.5669010 -0.4330990), wk = 0.0032206 + k( 424) = ( -0.0704230 0.5704230 -0.4295770), wk = 0.0032206 + k( 425) = ( -0.0739440 0.5739440 -0.4260560), wk = 0.0032206 + k( 426) = ( -0.0774650 0.5774650 -0.4225350), wk = 0.0032206 + k( 427) = ( -0.0809860 0.5809860 -0.4190140), wk = 0.0032206 + k( 428) = ( -0.0845070 0.5845070 -0.4154930), wk = 0.0032206 + k( 429) = ( -0.0880280 0.5880280 -0.4119720), wk = 0.0032206 + k( 430) = ( -0.0915490 0.5915490 -0.4084510), wk = 0.0032206 + k( 431) = ( -0.0950700 0.5950700 -0.4049300), wk = 0.0032206 + k( 432) = ( -0.0985920 0.5985920 -0.4014080), wk = 0.0032206 + k( 433) = ( -0.1021130 0.6021130 -0.3978870), wk = 0.0032206 + k( 434) = ( -0.1056340 0.6056340 -0.3943660), wk = 0.0032206 + k( 435) = ( -0.1091550 0.6091550 -0.3908450), wk = 0.0032206 + k( 436) = ( -0.1126760 0.6126760 -0.3873240), wk = 0.0032206 + k( 437) = ( -0.1161970 0.6161970 -0.3838030), wk = 0.0032206 + k( 438) = ( -0.1197180 0.6197180 -0.3802820), wk = 0.0032206 + k( 439) = ( -0.1232390 0.6232390 -0.3767610), wk = 0.0032206 + k( 440) = ( -0.1267610 0.6267610 -0.3732390), wk = 0.0032206 + k( 441) = ( -0.1302820 0.6302820 -0.3697180), wk = 0.0032206 + k( 442) = ( -0.1338030 0.6338030 -0.3661970), wk = 0.0032206 + k( 443) = ( -0.1373240 0.6373240 -0.3626760), wk = 0.0032206 + k( 444) = ( -0.1408450 0.6408450 -0.3591550), wk = 0.0032206 + k( 445) = ( -0.1443660 0.6443660 -0.3556340), wk = 0.0032206 + k( 446) = ( -0.1478870 0.6478870 -0.3521130), wk = 0.0032206 + k( 447) = ( -0.1514080 0.6514080 -0.3485920), wk = 0.0032206 + k( 448) = ( -0.1549300 0.6549300 -0.3450700), wk = 0.0032206 + k( 449) = ( -0.1584510 0.6584510 -0.3415490), wk = 0.0032206 + k( 450) = ( -0.1619720 0.6619720 -0.3380280), wk = 0.0032206 + k( 451) = ( -0.1654930 0.6654930 -0.3345070), wk = 0.0032206 + k( 452) = ( -0.1690140 0.6690140 -0.3309860), wk = 0.0032206 + k( 453) = ( -0.1725350 0.6725350 -0.3274650), wk = 0.0032206 + k( 454) = ( -0.1760560 0.6760560 -0.3239440), wk = 0.0032206 + k( 455) = ( -0.1795770 0.6795770 -0.3204230), wk = 0.0032206 + k( 456) = ( -0.1830990 0.6830990 -0.3169010), wk = 0.0032206 + k( 457) = ( -0.1866200 0.6866200 -0.3133800), wk = 0.0032206 + k( 458) = ( -0.1901410 0.6901410 -0.3098590), wk = 0.0032206 + k( 459) = ( -0.1936620 0.6936620 -0.3063380), wk = 0.0032206 + k( 460) = ( -0.1971830 0.6971830 -0.3028170), wk = 0.0032206 + k( 461) = ( -0.2007040 0.7007040 -0.2992960), wk = 0.0032206 + k( 462) = ( -0.2042250 0.7042250 -0.2957750), wk = 0.0032206 + k( 463) = ( -0.2077460 0.7077460 -0.2922540), wk = 0.0032206 + k( 464) = ( -0.2112680 0.7112680 -0.2887320), wk = 0.0032206 + k( 465) = ( -0.2147890 0.7147890 -0.2852110), wk = 0.0032206 + k( 466) = ( -0.2183100 0.7183100 -0.2816900), wk = 0.0032206 + k( 467) = ( -0.2218310 0.7218310 -0.2781690), wk = 0.0032206 + k( 468) = ( -0.2253520 0.7253520 -0.2746480), wk = 0.0032206 + k( 469) = ( -0.2288730 0.7288730 -0.2711270), wk = 0.0032206 + k( 470) = ( -0.2323940 0.7323940 -0.2676060), wk = 0.0032206 + k( 471) = ( -0.2359150 0.7359150 -0.2640850), wk = 0.0032206 + k( 472) = ( -0.2394370 0.7394370 -0.2605630), wk = 0.0032206 + k( 473) = ( -0.2429580 0.7429580 -0.2570420), wk = 0.0032206 + k( 474) = ( -0.2464790 0.7464790 -0.2535210), wk = 0.0032206 + k( 475) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0032206 + k( 476) = ( -0.2397690 0.7553940 -0.2578120), wk = 0.0032206 + k( 477) = ( -0.2295390 0.7607890 -0.2656250), wk = 0.0032206 + k( 478) = ( -0.2193080 0.7661830 -0.2734380), wk = 0.0032206 + k( 479) = ( -0.2090770 0.7715780 -0.2812500), wk = 0.0032206 + k( 480) = ( -0.1988470 0.7769720 -0.2890620), wk = 0.0032206 + k( 481) = ( -0.1886160 0.7823660 -0.2968750), wk = 0.0032206 + k( 482) = ( -0.1783860 0.7877610 -0.3046880), wk = 0.0032206 + k( 483) = ( -0.1681550 0.7931550 -0.3125000), wk = 0.0032206 + k( 484) = ( -0.1579240 0.7985490 -0.3203120), wk = 0.0032206 + k( 485) = ( -0.1476940 0.8039440 -0.3281250), wk = 0.0032206 + k( 486) = ( -0.1374630 0.8093380 -0.3359380), wk = 0.0032206 + k( 487) = ( -0.1272320 0.8147320 -0.3437500), wk = 0.0032206 + k( 488) = ( -0.1170020 0.8201270 -0.3515620), wk = 0.0032206 + k( 489) = ( -0.1067710 0.8255210 -0.3593750), wk = 0.0032206 + k( 490) = ( -0.0965410 0.8309160 -0.3671880), wk = 0.0032206 + k( 491) = ( -0.0863100 0.8363100 -0.3750000), wk = 0.0032206 + k( 492) = ( -0.0760790 0.8417040 -0.3828120), wk = 0.0032206 + k( 493) = ( -0.0658490 0.8470990 -0.3906250), wk = 0.0032206 + k( 494) = ( -0.0556180 0.8524930 -0.3984380), wk = 0.0032206 + k( 495) = ( -0.0453870 0.8578880 -0.4062500), wk = 0.0032206 + k( 496) = ( -0.0351570 0.8632820 -0.4140620), wk = 0.0032206 + k( 497) = ( -0.0249260 0.8686760 -0.4218750), wk = 0.0032206 + k( 498) = ( -0.0146960 0.8740710 -0.4296880), wk = 0.0032206 + k( 499) = ( -0.0044650 0.8794650 -0.4375000), wk = 0.0032206 + k( 500) = ( 0.0057660 0.8848590 -0.4453120), wk = 0.0032206 + k( 501) = ( 0.0159960 0.8902540 -0.4531250), wk = 0.0032206 + k( 502) = ( 0.0262270 0.8956480 -0.4609380), wk = 0.0032206 + k( 503) = ( 0.0364580 0.9010420 -0.4687500), wk = 0.0032206 + k( 504) = ( 0.0466880 0.9064370 -0.4765620), wk = 0.0032206 + k( 505) = ( 0.0569190 0.9118310 -0.4843750), wk = 0.0032206 + k( 506) = ( 0.0671490 0.9172260 -0.4921880), wk = 0.0032206 + k( 507) = ( 0.0773800 0.9226200 -0.5000000), wk = 0.0032206 + k( 508) = ( 0.0823520 0.9176480 -0.5000000), wk = 0.0032206 + k( 509) = ( 0.0873240 0.9126760 -0.5000000), wk = 0.0032206 + k( 510) = ( 0.0922960 0.9077040 -0.5000000), wk = 0.0032206 + k( 511) = ( 0.0972680 0.9027320 -0.5000000), wk = 0.0032206 + k( 512) = ( 0.1022400 0.8977600 -0.5000000), wk = 0.0032206 + k( 513) = ( 0.1072120 0.8927880 -0.5000000), wk = 0.0032206 + k( 514) = ( 0.1121840 0.8878160 -0.5000000), wk = 0.0032206 + k( 515) = ( 0.1171560 0.8828440 -0.5000000), wk = 0.0032206 + k( 516) = ( 0.1221280 0.8778720 -0.5000000), wk = 0.0032206 + k( 517) = ( 0.1271000 0.8729000 -0.5000000), wk = 0.0032206 + k( 518) = ( 0.1320720 0.8679280 -0.5000000), wk = 0.0032206 + k( 519) = ( 0.1370440 0.8629560 -0.5000000), wk = 0.0032206 + k( 520) = ( 0.1420160 0.8579840 -0.5000000), wk = 0.0032206 + k( 521) = ( 0.1469880 0.8530120 -0.5000000), wk = 0.0032206 + k( 522) = ( 0.1519600 0.8480400 -0.5000000), wk = 0.0032206 + k( 523) = ( 0.1569320 0.8430680 -0.5000000), wk = 0.0032206 + k( 524) = ( 0.1619040 0.8380960 -0.5000000), wk = 0.0032206 + k( 525) = ( 0.1668760 0.8331240 -0.5000000), wk = 0.0032206 + k( 526) = ( 0.1718480 0.8281520 -0.5000000), wk = 0.0032206 + k( 527) = ( 0.1768200 0.8231800 -0.5000000), wk = 0.0032206 + k( 528) = ( 0.1817920 0.8182080 -0.5000000), wk = 0.0032206 + k( 529) = ( 0.1867640 0.8132360 -0.5000000), wk = 0.0032206 + k( 530) = ( 0.1917360 0.8082640 -0.5000000), wk = 0.0032206 + k( 531) = ( 0.1967080 0.8032920 -0.5000000), wk = 0.0032206 + k( 532) = ( 0.2016800 0.7983200 -0.5000000), wk = 0.0032206 + k( 533) = ( 0.2066520 0.7933480 -0.5000000), wk = 0.0032206 + k( 534) = ( 0.2116240 0.7883760 -0.5000000), wk = 0.0032206 + k( 535) = ( 0.2165960 0.7834040 -0.5000000), wk = 0.0032206 + k( 536) = ( 0.2215680 0.7784320 -0.5000000), wk = 0.0032206 + k( 537) = ( 0.2265400 0.7734600 -0.5000000), wk = 0.0032206 + k( 538) = ( 0.2315120 0.7684880 -0.5000000), wk = 0.0032206 + k( 539) = ( 0.2364840 0.7635160 -0.5000000), wk = 0.0032206 + k( 540) = ( 0.2414560 0.7585440 -0.5000000), wk = 0.0032206 + k( 541) = ( 0.2464280 0.7535720 -0.5000000), wk = 0.0032206 + k( 542) = ( 0.2514000 0.7486000 -0.5000000), wk = 0.0032206 + k( 543) = ( 0.2563720 0.7436280 -0.5000000), wk = 0.0032206 + k( 544) = ( 0.2613440 0.7386560 -0.5000000), wk = 0.0032206 + k( 545) = ( 0.2663160 0.7336840 -0.5000000), wk = 0.0032206 + k( 546) = ( 0.2712880 0.7287120 -0.5000000), wk = 0.0032206 + k( 547) = ( 0.2762600 0.7237400 -0.5000000), wk = 0.0032206 + k( 548) = ( 0.2812320 0.7187680 -0.5000000), wk = 0.0032206 + k( 549) = ( 0.2862040 0.7137960 -0.5000000), wk = 0.0032206 + k( 550) = ( 0.2911760 0.7088240 -0.5000000), wk = 0.0032206 + k( 551) = ( 0.2961480 0.7038520 -0.5000000), wk = 0.0032206 + k( 552) = ( 0.3011200 0.6988800 -0.5000000), wk = 0.0032206 + k( 553) = ( 0.3060920 0.6939080 -0.5000000), wk = 0.0032206 + k( 554) = ( 0.3110640 0.6889360 -0.5000000), wk = 0.0032206 + k( 555) = ( 0.3160360 0.6839640 -0.5000000), wk = 0.0032206 + k( 556) = ( 0.3210080 0.6789920 -0.5000000), wk = 0.0032206 + k( 557) = ( 0.3259800 0.6740200 -0.5000000), wk = 0.0032206 + k( 558) = ( 0.3309520 0.6690480 -0.5000000), wk = 0.0032206 + k( 559) = ( 0.3359240 0.6640760 -0.5000000), wk = 0.0032206 + k( 560) = ( 0.3408960 0.6591040 -0.5000000), wk = 0.0032206 + k( 561) = ( 0.3458680 0.6541320 -0.5000000), wk = 0.0032206 + k( 562) = ( 0.3508400 0.6491600 -0.5000000), wk = 0.0032206 + k( 563) = ( 0.3558120 0.6441880 -0.5000000), wk = 0.0032206 + k( 564) = ( 0.3607840 0.6392160 -0.5000000), wk = 0.0032206 + k( 565) = ( 0.3657560 0.6342440 -0.5000000), wk = 0.0032206 + k( 566) = ( 0.3707280 0.6292720 -0.5000000), wk = 0.0032206 + k( 567) = ( 0.3757000 0.6243000 -0.5000000), wk = 0.0032206 + k( 568) = ( 0.3806720 0.6193280 -0.5000000), wk = 0.0032206 + k( 569) = ( 0.3856440 0.6143560 -0.5000000), wk = 0.0032206 + k( 570) = ( 0.3906160 0.6093840 -0.5000000), wk = 0.0032206 + k( 571) = ( 0.3955880 0.6044120 -0.5000000), wk = 0.0032206 + k( 572) = ( 0.4005600 0.5994400 -0.5000000), wk = 0.0032206 + k( 573) = ( 0.4055320 0.5944680 -0.5000000), wk = 0.0032206 + k( 574) = ( 0.4105040 0.5894960 -0.5000000), wk = 0.0032206 + k( 575) = ( 0.4154760 0.5845240 -0.5000000), wk = 0.0032206 + k( 576) = ( 0.4204480 0.5795520 -0.5000000), wk = 0.0032206 + k( 577) = ( 0.4254200 0.5745800 -0.5000000), wk = 0.0032206 + k( 578) = ( 0.4303920 0.5696080 -0.5000000), wk = 0.0032206 + k( 579) = ( 0.4353640 0.5646360 -0.5000000), wk = 0.0032206 + k( 580) = ( 0.4403360 0.5596640 -0.5000000), wk = 0.0032206 + k( 581) = ( 0.4453080 0.5546920 -0.5000000), wk = 0.0032206 + k( 582) = ( 0.4502800 0.5497200 -0.5000000), wk = 0.0032206 + k( 583) = ( 0.4552520 0.5447480 -0.5000000), wk = 0.0032206 + k( 584) = ( 0.4602240 0.5397760 -0.5000000), wk = 0.0032206 + k( 585) = ( 0.4651960 0.5348040 -0.5000000), wk = 0.0032206 + k( 586) = ( 0.4701680 0.5298320 -0.5000000), wk = 0.0032206 + k( 587) = ( 0.4751400 0.5248600 -0.5000000), wk = 0.0032206 + k( 588) = ( 0.4801120 0.5198880 -0.5000000), wk = 0.0032206 + k( 589) = ( 0.4850840 0.5149160 -0.5000000), wk = 0.0032206 + k( 590) = ( 0.4900560 0.5099440 -0.5000000), wk = 0.0032206 + k( 591) = ( 0.4950280 0.5049720 -0.5000000), wk = 0.0032206 + k( 592) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032206 + k( 593) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0032206 + k( 594) = ( -0.4910710 0.5089290 -0.0089290), wk = 0.0032206 + k( 595) = ( -0.4821430 0.5178570 -0.0178570), wk = 0.0032206 + k( 596) = ( -0.4732140 0.5267860 -0.0267860), wk = 0.0032206 + k( 597) = ( -0.4642860 0.5357140 -0.0357140), wk = 0.0032206 + k( 598) = ( -0.4553570 0.5446430 -0.0446430), wk = 0.0032206 + k( 599) = ( -0.4464290 0.5535710 -0.0535710), wk = 0.0032206 + k( 600) = ( -0.4375000 0.5625000 -0.0625000), wk = 0.0032206 + k( 601) = ( -0.4285710 0.5714290 -0.0714290), wk = 0.0032206 + k( 602) = ( -0.4196430 0.5803570 -0.0803570), wk = 0.0032206 + k( 603) = ( -0.4107140 0.5892860 -0.0892860), wk = 0.0032206 + k( 604) = ( -0.4017860 0.5982140 -0.0982140), wk = 0.0032206 + k( 605) = ( -0.3928570 0.6071430 -0.1071430), wk = 0.0032206 + k( 606) = ( -0.3839290 0.6160710 -0.1160710), wk = 0.0032206 + k( 607) = ( -0.3750000 0.6250000 -0.1250000), wk = 0.0032206 + k( 608) = ( -0.3660710 0.6339290 -0.1339290), wk = 0.0032206 + k( 609) = ( -0.3571430 0.6428570 -0.1428570), wk = 0.0032206 + k( 610) = ( -0.3482140 0.6517860 -0.1517860), wk = 0.0032206 + k( 611) = ( -0.3392860 0.6607140 -0.1607140), wk = 0.0032206 + k( 612) = ( -0.3303570 0.6696430 -0.1696430), wk = 0.0032206 + k( 613) = ( -0.3214290 0.6785710 -0.1785710), wk = 0.0032206 + k( 614) = ( -0.3125000 0.6875000 -0.1875000), wk = 0.0032206 + k( 615) = ( -0.3035710 0.6964290 -0.1964290), wk = 0.0032206 + k( 616) = ( -0.2946430 0.7053570 -0.2053570), wk = 0.0032206 + k( 617) = ( -0.2857140 0.7142860 -0.2142860), wk = 0.0032206 + k( 618) = ( -0.2767860 0.7232140 -0.2232140), wk = 0.0032206 + k( 619) = ( -0.2678570 0.7321430 -0.2321430), wk = 0.0032206 + k( 620) = ( -0.2589290 0.7410710 -0.2410710), wk = 0.0032206 + k( 621) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0032206 + + Dense grid: 62693 G-vectors FFT dimensions: ( 72, 72, 72) + + Smooth grid: 22157 G-vectors FFT dimensions: ( 48, 48, 48) + + Dynamical RAM for wfc: 1.35 MB + + Dynamical RAM for wfc (w. buffer): 1.35 MB + + Dynamical RAM for str. fact: 0.96 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 1.44 MB + + Dynamical RAM for qrad: 3.21 MB + + Dynamical RAM for rho,v,vnew: 5.71 MB + + Dynamical RAM for G-vectors: 1.88 MB + + Dynamical RAM for h,s,v(r/c): 0.75 MB + + Dynamical RAM for : 0.07 MB + + Dynamical RAM for psi: 2.71 MB + + Dynamical RAM for hpsi: 2.71 MB + + Dynamical RAM for spsi: 2.71 MB + + Dynamical RAM for wfcinit/wfcrot: 2.80 MB + + Dynamical RAM for addusdens: 23.08 MB + + Estimated static dynamical RAM per process > 23.10 MB + + Estimated max dynamical RAM per process > 46.17 MB + + Estimated total dynamical RAM > 369.38 MB + + Check: negative core charge= -0.000006 + + The potential is recalculated from file : + ./out/TiO2.save/charge-density + + + negative rho (up, down): 2.100E-03 0.000E+00 + Starting wfcs are 36 randomized atomic wfcs + 28 random wfcs + Checking if some PAW data can be deallocated... + PAW data deallocated on 4 nodes for type: 2 + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 156 on this pool + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 2 of 156 on this pool + total cpu time spent up to now is 4.3 secs + + Computing kpt #: 3 of 156 on this pool + total cpu time spent up to now is 5.8 secs + + Computing kpt #: 4 of 156 on this pool + total cpu time spent up to now is 7.3 secs + + Computing kpt #: 5 of 156 on this pool + total cpu time spent up to now is 8.7 secs + + Computing kpt #: 6 of 156 on this pool + total cpu time spent up to now is 10.2 secs + + Computing kpt #: 7 of 156 on this pool + total cpu time spent up to now is 11.6 secs + + Computing kpt #: 8 of 156 on this pool + total cpu time spent up to now is 13.1 secs + + Computing kpt #: 9 of 156 on this pool + total cpu time spent up to now is 14.5 secs + + Computing kpt #: 10 of 156 on this pool + total cpu time spent up to now is 15.9 secs + + Computing kpt #: 11 of 156 on this pool + total cpu time spent up to now is 17.4 secs + + Computing kpt #: 12 of 156 on this pool + total cpu time spent up to now is 18.8 secs + + Computing kpt #: 13 of 156 on this pool + total cpu time spent up to now is 20.3 secs + + Computing kpt #: 14 of 156 on this pool + total cpu time spent up to now is 21.7 secs + + Computing kpt #: 15 of 156 on this pool + total cpu time spent up to now is 23.1 secs + + Computing kpt #: 16 of 156 on this pool + total cpu time spent up to now is 24.6 secs + + Computing kpt #: 17 of 156 on this pool + total cpu time spent up to now is 26.0 secs + + Computing kpt #: 18 of 156 on this pool + total cpu time spent up to now is 27.5 secs + + Computing kpt #: 19 of 156 on this pool + total cpu time spent up to now is 28.9 secs + + Computing kpt #: 20 of 156 on this pool + total cpu time spent up to now is 30.4 secs + + Computing kpt #: 21 of 156 on this pool + total cpu time spent up to now is 31.8 secs + + Computing kpt #: 22 of 156 on this pool + total cpu time spent up to now is 33.3 secs + + Computing kpt #: 23 of 156 on this pool + total cpu time spent up to now is 34.7 secs + + Computing kpt #: 24 of 156 on this pool + total cpu time spent up to now is 36.2 secs + + Computing kpt #: 25 of 156 on this pool + total cpu time spent up to now is 37.7 secs + + Computing kpt #: 26 of 156 on this pool + total cpu time spent up to now is 39.3 secs + + Computing kpt #: 27 of 156 on this pool + total cpu time spent up to now is 41.1 secs + + Computing kpt #: 28 of 156 on this pool + total cpu time spent up to now is 42.7 secs + + Computing kpt #: 29 of 156 on this pool + total cpu time spent up to now is 44.1 secs + + Computing kpt #: 30 of 156 on this pool + total cpu time spent up to now is 45.6 secs + + Computing kpt #: 31 of 156 on this pool + total cpu time spent up to now is 47.1 secs + + Computing kpt #: 32 of 156 on this pool + total cpu time spent up to now is 48.6 secs + + Computing kpt #: 33 of 156 on this pool + total cpu time spent up to now is 50.0 secs + + Computing kpt #: 34 of 156 on this pool + total cpu time spent up to now is 51.5 secs + + Computing kpt #: 35 of 156 on this pool + total cpu time spent up to now is 52.9 secs + + Computing kpt #: 36 of 156 on this pool + total cpu time spent up to now is 54.4 secs + + Computing kpt #: 37 of 156 on this pool + total cpu time spent up to now is 55.9 secs + + Computing kpt #: 38 of 156 on this pool + total cpu time spent up to now is 57.4 secs + + Computing kpt #: 39 of 156 on this pool + total cpu time spent up to now is 58.9 secs + + Computing kpt #: 40 of 156 on this pool + total cpu time spent up to now is 60.3 secs + + Computing kpt #: 41 of 156 on this pool + total cpu time spent up to now is 61.8 secs + + Computing kpt #: 42 of 156 on this pool + total cpu time spent up to now is 63.2 secs + + Computing kpt #: 43 of 156 on this pool + total cpu time spent up to now is 64.7 secs + + Computing kpt #: 44 of 156 on this pool + total cpu time spent up to now is 66.2 secs + + Computing kpt #: 45 of 156 on this pool + total cpu time spent up to now is 67.6 secs + + Computing kpt #: 46 of 156 on this pool + total cpu time spent up to now is 69.1 secs + + Computing kpt #: 47 of 156 on this pool + total cpu time spent up to now is 70.6 secs + + Computing kpt #: 48 of 156 on this pool + total cpu time spent up to now is 72.0 secs + + Computing kpt #: 49 of 156 on this pool + total cpu time spent up to now is 73.5 secs + + Computing kpt #: 50 of 156 on this pool + total cpu time spent up to now is 74.9 secs + + Computing kpt #: 51 of 156 on this pool + total cpu time spent up to now is 76.3 secs + + Computing kpt #: 52 of 156 on this pool + total cpu time spent up to now is 77.8 secs + + Computing kpt #: 53 of 156 on this pool + total cpu time spent up to now is 79.2 secs + + Computing kpt #: 54 of 156 on this pool + total cpu time spent up to now is 80.7 secs + + Computing kpt #: 55 of 156 on this pool + total cpu time spent up to now is 82.3 secs + + Computing kpt #: 56 of 156 on this pool + total cpu time spent up to now is 83.7 secs + + Computing kpt #: 57 of 156 on this pool + total cpu time spent up to now is 85.1 secs + + Computing kpt #: 58 of 156 on this pool + total cpu time spent up to now is 86.6 secs + + Computing kpt #: 59 of 156 on this pool + total cpu time spent up to now is 88.0 secs + + Computing kpt #: 60 of 156 on this pool + total cpu time spent up to now is 89.5 secs + + Computing kpt #: 61 of 156 on this pool + total cpu time spent up to now is 91.0 secs + + Computing kpt #: 62 of 156 on this pool + total cpu time spent up to now is 92.4 secs + + Computing kpt #: 63 of 156 on this pool + total cpu time spent up to now is 93.9 secs + + Computing kpt #: 64 of 156 on this pool + total cpu time spent up to now is 95.4 secs + + Computing kpt #: 65 of 156 on this pool + total cpu time spent up to now is 96.8 secs + + Computing kpt #: 66 of 156 on this pool + total cpu time spent up to now is 98.3 secs + + Computing kpt #: 67 of 156 on this pool + total cpu time spent up to now is 99.8 secs + + Computing kpt #: 68 of 156 on this pool + total cpu time spent up to now is 101.3 secs + + Computing kpt #: 69 of 156 on this pool + total cpu time spent up to now is 102.8 secs + + Computing kpt #: 70 of 156 on this pool + total cpu time spent up to now is 104.3 secs + + Computing kpt #: 71 of 156 on this pool + total cpu time spent up to now is 105.7 secs + + Computing kpt #: 72 of 156 on this pool + total cpu time spent up to now is 107.2 secs + + Computing kpt #: 73 of 156 on this pool + total cpu time spent up to now is 108.7 secs + + Computing kpt #: 74 of 156 on this pool + total cpu time spent up to now is 110.2 secs + + Computing kpt #: 75 of 156 on this pool + total cpu time spent up to now is 111.6 secs + + Computing kpt #: 76 of 156 on this pool + total cpu time spent up to now is 113.2 secs + + Computing kpt #: 77 of 156 on this pool + total cpu time spent up to now is 114.7 secs + + Computing kpt #: 78 of 156 on this pool + total cpu time spent up to now is 116.2 secs + + Computing kpt #: 79 of 156 on this pool + total cpu time spent up to now is 117.8 secs + + Computing kpt #: 80 of 156 on this pool + total cpu time spent up to now is 119.3 secs + + Computing kpt #: 81 of 156 on this pool + total cpu time spent up to now is 120.9 secs + + Computing kpt #: 82 of 156 on this pool + total cpu time spent up to now is 122.5 secs + + Computing kpt #: 83 of 156 on this pool + total cpu time spent up to now is 123.9 secs + + Computing kpt #: 84 of 156 on this pool + total cpu time spent up to now is 125.3 secs + + Computing kpt #: 85 of 156 on this pool + total cpu time spent up to now is 126.8 secs + + Computing kpt #: 86 of 156 on this pool + total cpu time spent up to now is 128.3 secs + + Computing kpt #: 87 of 156 on this pool + total cpu time spent up to now is 129.7 secs + + Computing kpt #: 88 of 156 on this pool + total cpu time spent up to now is 131.2 secs + + Computing kpt #: 89 of 156 on this pool + total cpu time spent up to now is 132.6 secs + + Computing kpt #: 90 of 156 on this pool + total cpu time spent up to now is 134.1 secs + + Computing kpt #: 91 of 156 on this pool + total cpu time spent up to now is 135.5 secs + + Computing kpt #: 92 of 156 on this pool + total cpu time spent up to now is 136.9 secs + + Computing kpt #: 93 of 156 on this pool + total cpu time spent up to now is 138.4 secs + + Computing kpt #: 94 of 156 on this pool + total cpu time spent up to now is 139.8 secs + + Computing kpt #: 95 of 156 on this pool + total cpu time spent up to now is 141.3 secs + + Computing kpt #: 96 of 156 on this pool + total cpu time spent up to now is 142.7 secs + + Computing kpt #: 97 of 156 on this pool + total cpu time spent up to now is 144.1 secs + + Computing kpt #: 98 of 156 on this pool + total cpu time spent up to now is 145.6 secs + + Computing kpt #: 99 of 156 on this pool + total cpu time spent up to now is 147.0 secs + + Computing kpt #: 100 of 156 on this pool + total cpu time spent up to now is 148.4 secs + + Computing kpt #: 101 of 156 on this pool + total cpu time spent up to now is 149.8 secs + + Computing kpt #: 102 of 156 on this pool + total cpu time spent up to now is 151.3 secs + + Computing kpt #: 103 of 156 on this pool + total cpu time spent up to now is 152.7 secs + + Computing kpt #: 104 of 156 on this pool + total cpu time spent up to now is 154.1 secs + + Computing kpt #: 105 of 156 on this pool + total cpu time spent up to now is 155.5 secs + + Computing kpt #: 106 of 156 on this pool + total cpu time spent up to now is 156.9 secs + + Computing kpt #: 107 of 156 on this pool + total cpu time spent up to now is 158.3 secs + + Computing kpt #: 108 of 156 on this pool + total cpu time spent up to now is 159.8 secs + + Computing kpt #: 109 of 156 on this pool + total cpu time spent up to now is 161.2 secs + + Computing kpt #: 110 of 156 on this pool + total cpu time spent up to now is 162.6 secs + + Computing kpt #: 111 of 156 on this pool + total cpu time spent up to now is 163.9 secs + + Computing kpt #: 112 of 156 on this pool + total cpu time spent up to now is 165.3 secs + + Computing kpt #: 113 of 156 on this pool + total cpu time spent up to now is 166.7 secs + + Computing kpt #: 114 of 156 on this pool + total cpu time spent up to now is 168.1 secs + + Computing kpt #: 115 of 156 on this pool + total cpu time spent up to now is 169.5 secs + + Computing kpt #: 116 of 156 on this pool + total cpu time spent up to now is 170.9 secs + + Computing kpt #: 117 of 156 on this pool + total cpu time spent up to now is 172.4 secs + + Computing kpt #: 118 of 156 on this pool + total cpu time spent up to now is 173.8 secs + + Computing kpt #: 119 of 156 on this pool + total cpu time spent up to now is 175.3 secs + + Computing kpt #: 120 of 156 on this pool + total cpu time spent up to now is 176.7 secs + + Computing kpt #: 121 of 156 on this pool + total cpu time spent up to now is 178.1 secs + + Computing kpt #: 122 of 156 on this pool + total cpu time spent up to now is 179.5 secs + + Computing kpt #: 123 of 156 on this pool + total cpu time spent up to now is 180.9 secs + + Computing kpt #: 124 of 156 on this pool + total cpu time spent up to now is 182.4 secs + + Computing kpt #: 125 of 156 on this pool + total cpu time spent up to now is 183.9 secs + + Computing kpt #: 126 of 156 on this pool + total cpu time spent up to now is 185.3 secs + + Computing kpt #: 127 of 156 on this pool + total cpu time spent up to now is 186.8 secs + + Computing kpt #: 128 of 156 on this pool + total cpu time spent up to now is 188.3 secs + + Computing kpt #: 129 of 156 on this pool + total cpu time spent up to now is 189.7 secs + + Computing kpt #: 130 of 156 on this pool + total cpu time spent up to now is 191.2 secs + + Computing kpt #: 131 of 156 on this pool + total cpu time spent up to now is 192.6 secs + + Computing kpt #: 132 of 156 on this pool + total cpu time spent up to now is 194.1 secs + + Computing kpt #: 133 of 156 on this pool + total cpu time spent up to now is 195.6 secs + + Computing kpt #: 134 of 156 on this pool + total cpu time spent up to now is 197.1 secs + + Computing kpt #: 135 of 156 on this pool + total cpu time spent up to now is 198.5 secs + + Computing kpt #: 136 of 156 on this pool + total cpu time spent up to now is 199.9 secs + + Computing kpt #: 137 of 156 on this pool + total cpu time spent up to now is 201.4 secs + + Computing kpt #: 138 of 156 on this pool + total cpu time spent up to now is 202.8 secs + + Computing kpt #: 139 of 156 on this pool + total cpu time spent up to now is 204.2 secs + + Computing kpt #: 140 of 156 on this pool + total cpu time spent up to now is 205.7 secs + + Computing kpt #: 141 of 156 on this pool + total cpu time spent up to now is 207.1 secs + + Computing kpt #: 142 of 156 on this pool + total cpu time spent up to now is 208.5 secs + + Computing kpt #: 143 of 156 on this pool + total cpu time spent up to now is 210.0 secs + + Computing kpt #: 144 of 156 on this pool + total cpu time spent up to now is 211.4 secs + + Computing kpt #: 145 of 156 on this pool + total cpu time spent up to now is 212.9 secs + + Computing kpt #: 146 of 156 on this pool + total cpu time spent up to now is 214.3 secs + + Computing kpt #: 147 of 156 on this pool + total cpu time spent up to now is 215.7 secs + + Computing kpt #: 148 of 156 on this pool + total cpu time spent up to now is 217.2 secs + + Computing kpt #: 149 of 156 on this pool + total cpu time spent up to now is 218.6 secs + + Computing kpt #: 150 of 156 on this pool + total cpu time spent up to now is 220.0 secs + + Computing kpt #: 151 of 156 on this pool + total cpu time spent up to now is 221.5 secs + + Computing kpt #: 152 of 156 on this pool + total cpu time spent up to now is 222.9 secs + + Computing kpt #: 153 of 156 on this pool + total cpu time spent up to now is 224.3 secs + + Computing kpt #: 154 of 156 on this pool + total cpu time spent up to now is 225.8 secs + + Computing kpt #: 155 of 156 on this pool + total cpu time spent up to now is 227.2 secs + + Computing kpt #: 156 of 156 on this pool + total cpu time spent up to now is 228.6 secs + + ethr = 2.08E-13, avg # of iterations = 33.6 + + total cpu time spent up to now is 228.6 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3589 -25.3589 -25.2897 -25.2897 -25.2044 + -10.4640 -9.4158 -9.3013 -8.9376 3.1336 3.2452 3.2453 3.6288 + 5.0262 5.0262 5.0862 6.3077 6.3077 6.3098 6.6428 6.6428 + 9.1874 9.9136 11.1089 11.1089 11.1295 11.1295 12.1946 12.3723 + 12.4651 13.3681 14.4743 18.8635 20.3689 23.0853 23.0853 24.4445 + 24.5335 24.6717 24.6717 25.1000 26.8845 28.2408 30.1667 30.2331 + 30.2331 30.7884 30.7884 32.3609 32.4787 32.9175 32.9281 32.9281 + 33.1844 37.3484 37.3484 41.4325 41.4325 41.9098 42.0082 42.5075 + + k = 0.0073-0.0073 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3589 -25.3589 -25.2898 -25.2897 -25.2044 + -10.4638 -9.4157 -9.3012 -8.9376 3.1336 3.2446 3.2449 3.6288 + 5.0257 5.0265 5.0865 6.3070 6.3072 6.3098 6.6413 6.6432 + 9.1887 9.9138 11.1073 11.1084 11.1285 11.1292 12.1964 12.3726 + 12.4667 13.3686 14.4752 18.8638 20.3688 23.0812 23.0865 24.4423 + 24.5341 24.6701 24.6741 25.1034 26.8831 28.2405 30.1678 30.2333 + 30.2345 30.7872 30.7884 32.3604 32.4814 32.9119 32.9136 32.9329 + 33.2027 37.3477 37.3487 41.4259 41.4306 41.9093 42.0084 42.5127 + + k = 0.0145-0.0145 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3591 -25.3589 -25.2898 -25.2897 -25.2043 + -10.4631 -9.4152 -9.3009 -8.9374 3.1334 3.2428 3.2440 3.6289 + 5.0240 5.0275 5.0877 6.3050 6.3056 6.3100 6.6370 6.6445 + 9.1926 9.9145 11.1026 11.1069 11.1257 11.1285 12.2019 12.3738 + 12.4716 13.3699 14.4780 18.8647 20.3686 23.0690 23.0903 24.4359 + 24.5357 24.6653 24.6809 25.1134 26.8791 28.2396 30.1710 30.2340 + 30.2385 30.7838 30.7886 32.3590 32.4895 32.8726 32.9075 32.9415 + 33.2484 37.3457 37.3495 41.4065 41.4248 41.9079 42.0091 42.5278 + + k = 0.0218-0.0218 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3593 -25.3590 -25.2900 -25.2897 -25.2043 + -10.4618 -9.4145 -9.3004 -8.9370 3.1332 3.2398 3.2425 3.6289 + 5.0213 5.0290 5.0895 6.3017 6.3030 6.3102 6.6297 6.6465 + 9.1992 9.9155 11.0949 11.1045 11.1210 11.1274 12.2109 12.3756 + 12.4797 13.3721 14.4826 18.8662 20.3681 23.0489 23.0965 24.4259 + 24.5385 24.6574 24.6916 25.1299 26.8723 28.2383 30.1762 30.2350 + 30.2452 30.7782 30.7889 32.3565 32.5033 32.8231 32.9016 32.9516 + 33.3083 37.3423 37.3509 41.3752 41.4153 41.9055 42.0103 42.5520 + + k = 0.0291-0.0291 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3596 -25.3591 -25.2902 -25.2898 -25.2042 + -10.4601 -9.4134 -9.2997 -8.9365 3.1329 3.2356 3.2404 3.6290 + 5.0175 5.0312 5.0921 6.2972 6.2994 6.3106 6.6197 6.6494 + 9.2083 9.9171 11.0842 11.1011 11.1145 11.1258 12.2233 12.3782 + 12.4908 13.3752 14.4891 18.8682 20.3675 23.0214 23.1051 24.4131 + 24.5424 24.6463 24.7053 25.1522 26.8629 28.2364 30.1834 30.2364 + 30.2545 30.7705 30.7895 32.3524 32.5227 32.7703 32.8960 32.9630 + 33.3757 37.3377 37.3528 41.3334 41.4021 41.9019 42.0120 42.5838 + + k = 0.0364-0.0364 0.0000 ( 2749 PWs) bands (ev): + + -49.0067 -48.9485 -25.5952 -25.3601 -25.3593 -25.2904 -25.2898 -25.2041 + -10.4578 -9.4120 -9.2987 -8.9359 3.1325 3.2303 3.2377 3.6291 + 5.0126 5.0340 5.0955 6.2913 6.2947 6.3110 6.6068 6.6530 + 9.2200 9.9190 11.0709 11.0968 11.1066 11.1238 12.2389 12.3815 + 12.5048 13.3791 14.4974 18.8708 20.3668 22.9871 23.1161 24.3982 + 24.5474 24.6322 24.7214 25.1798 26.8508 28.2342 30.1923 30.2382 + 30.2664 30.7610 30.7904 32.3466 32.5479 32.7170 32.8908 32.9755 + 33.4477 37.3318 37.3553 41.2827 41.3854 41.8971 42.0141 42.6216 + + k = 0.0436-0.0436 0.0000 ( 2753 PWs) bands (ev): + + -49.0067 -48.9486 -25.5952 -25.3606 -25.3595 -25.2907 -25.2898 -25.2040 + -10.4551 -9.4103 -9.2976 -8.9351 3.1320 3.2238 3.2344 3.6292 + 5.0067 5.0373 5.0994 6.2842 6.2890 6.3117 6.5913 6.6574 + 9.2340 9.9213 11.0550 11.0916 11.0972 11.1215 12.2576 12.3855 + 12.5215 13.3839 14.5076 18.8740 20.3659 22.9466 23.1295 24.3818 + 24.5536 24.6150 24.7393 25.2120 26.8361 28.2319 30.2028 30.2404 + 30.2807 30.7498 30.7919 32.3391 32.5786 32.6645 32.8859 32.9892 + 33.5230 37.3248 37.3583 41.2244 41.3654 41.8908 42.0166 42.6642 + + k = 0.0509-0.0509 0.0000 ( 2757 PWs) bands (ev): + + -49.0066 -48.9486 -25.5952 -25.3612 -25.3597 -25.2910 -25.2898 -25.2039 + -10.4519 -9.4083 -9.2962 -8.9342 3.1314 3.2161 3.2306 3.6294 + 4.9997 5.0412 5.1041 6.2758 6.2823 6.3125 6.5733 6.6625 + 9.2503 9.9240 11.0367 11.0856 11.0866 11.1188 12.2792 12.3901 + 12.5407 13.3895 14.5195 18.8777 20.3649 22.9006 23.1451 24.3643 + 24.5610 24.5948 24.7584 25.2481 26.8188 28.2295 30.2145 30.2430 + 30.2975 30.7373 30.7942 32.3298 32.6136 32.6147 32.8813 33.0041 + 33.6008 37.3169 37.3620 41.1597 41.3422 41.8829 42.0197 42.7103 + + k = 0.0582-0.0582 0.0000 ( 2759 PWs) bands (ev): + + -49.0065 -48.9486 -25.5951 -25.3619 -25.3599 -25.2914 -25.2898 -25.2037 + -10.4482 -9.4060 -9.2947 -8.9331 3.1308 3.2075 3.2261 3.6297 + 4.9917 5.0456 5.1093 6.2663 6.2745 6.3135 6.5527 6.6682 + 9.2689 9.9270 11.0164 11.0750 11.0787 11.1159 12.3035 12.3954 + 12.5621 13.3960 14.5332 18.8820 20.3638 22.8496 23.1629 24.3461 + 24.5696 24.5718 24.7787 25.2874 26.7990 28.2273 30.2272 30.2460 + 30.3165 30.7237 30.7976 32.3188 32.5646 32.6557 32.8768 33.0200 + 33.6807 37.3081 37.3664 41.0897 41.3162 41.8733 42.0233 42.7590 + + k = 0.0654-0.0654 0.0000 ( 2757 PWs) bands (ev): + + -49.0065 -48.9487 -25.5951 -25.3627 -25.3602 -25.2919 -25.2898 -25.2036 + -10.4440 -9.4035 -9.2929 -8.9319 3.1300 3.1978 3.2211 3.6299 + 4.9827 5.0505 5.1150 6.2556 6.2657 6.3147 6.5298 6.6745 + 9.2896 9.9303 10.9942 11.0625 11.0710 11.1127 12.3302 12.4013 + 12.5856 13.4032 14.5486 18.8870 20.3627 22.7944 23.1828 24.3272 + 24.5460 24.5795 24.7998 25.3290 26.7766 28.2255 30.2405 30.2493 + 30.3377 30.7092 30.8023 32.3061 32.5178 32.7015 32.8723 33.0370 + 33.7624 37.2987 37.3714 41.0152 41.2874 41.8617 42.0274 42.8094 + + k = 0.0727-0.0727 0.0000 ( 2765 PWs) bands (ev): + + -49.0064 -48.9487 -25.5950 -25.3636 -25.3605 -25.2924 -25.2899 -25.2034 + -10.4394 -9.4006 -9.2909 -8.9306 3.1292 3.1871 3.2156 3.6303 + 4.9728 5.0559 5.1213 6.2437 6.2558 6.3161 6.5047 6.6814 + 9.3122 9.9340 10.9703 11.0494 11.0626 11.1093 12.3592 12.4078 + 12.6109 13.4112 14.5658 18.8924 20.3616 22.7354 23.2047 24.3080 + 24.5174 24.5906 24.8215 25.3725 26.7517 28.2243 30.2530 30.2539 + 30.3609 30.6941 30.8087 32.2917 32.4734 32.7516 32.8680 33.0549 + 33.8455 37.2887 37.3772 40.9366 41.2560 41.8480 42.0319 42.8608 + + k = 0.0800-0.0800 0.0000 ( 2761 PWs) bands (ev): + + -49.0063 -48.9488 -25.5949 -25.3646 -25.3608 -25.2930 -25.2899 -25.2032 + -10.4342 -9.3974 -9.2887 -8.9291 3.1282 3.1755 3.2095 3.6307 + 4.9619 5.0617 5.1280 6.2309 6.2449 6.3178 6.4775 6.6888 + 9.3367 9.9378 10.9451 11.0358 11.0535 11.1059 12.3902 12.4147 + 12.6378 13.4199 14.5846 18.8985 20.3605 22.6733 23.2285 24.2884 + 24.4863 24.6031 24.8438 25.4170 26.7244 28.2239 30.2571 30.2669 + 30.3862 30.6787 30.8173 32.2757 32.4315 32.8059 32.8636 33.0737 + 33.9300 37.2786 37.3837 40.8548 41.2223 41.8321 42.0370 42.9127 + + k = 0.0873-0.0873 0.0000 ( 2757 PWs) bands (ev): + + -49.0062 -48.9488 -25.5949 -25.3657 -25.3612 -25.2936 -25.2899 -25.2030 + -10.4286 -9.3940 -9.2863 -8.9275 3.1272 3.1630 3.2029 3.6312 + 4.9501 5.0679 5.1352 6.2170 6.2330 6.3198 6.4484 6.6966 + 9.3630 9.9419 10.9187 11.0219 11.0438 11.1024 12.4222 12.4230 + 12.6661 13.4294 14.6051 18.9051 20.3594 22.6086 23.2541 24.2687 + 24.4527 24.6170 24.8665 25.4621 26.6947 28.2247 30.2614 30.2790 + 30.4133 30.6632 30.8285 32.2580 32.3921 32.8592 32.8641 33.0930 + 34.0156 37.2683 37.3911 40.7700 41.1864 41.8139 42.0427 42.9647 + + k = 0.0945-0.0945 0.0000 ( 2757 PWs) bands (ev): + + -49.0061 -48.9489 -25.5948 -25.3668 -25.3616 -25.2942 -25.2899 -25.2028 + -10.4225 -9.3902 -9.2838 -8.9258 3.1261 3.1496 3.1958 3.6319 + 4.9374 5.0744 5.1426 6.2022 6.2200 6.3220 6.4174 6.7048 + 9.3908 9.9461 10.8913 11.0078 11.0334 11.0990 12.4302 12.4575 + 12.6956 13.4395 14.6272 18.9123 20.3585 22.5415 23.2812 24.2488 + 24.4167 24.6324 24.8897 25.5072 26.6626 28.2267 30.2661 30.2898 + 30.4422 30.6477 30.8428 32.2387 32.3554 32.8548 32.9260 33.1129 + 34.1021 37.2582 37.3994 40.6826 41.1484 41.7933 42.0488 43.0163 + + k = 0.1018-0.1018 0.0000 ( 2757 PWs) bands (ev): + + -49.0059 -48.9490 -25.5947 -25.3680 -25.3620 -25.2949 -25.2900 -25.2026 + -10.4159 -9.3862 -9.2810 -8.9239 3.1248 3.1355 3.1882 3.6326 + 4.9239 5.0811 5.1504 6.1865 6.2061 6.3246 6.3847 6.7133 + 9.4202 9.9504 10.8630 10.9937 11.0226 11.0957 12.4386 12.4935 + 12.7262 13.4503 14.6509 18.9201 20.3576 22.4725 23.3098 24.2287 + 24.3784 24.6492 24.9131 25.5518 26.6284 28.2303 30.2711 30.2987 + 30.4728 30.6325 30.8604 32.2178 32.3214 32.8502 32.9913 33.1330 + 34.1895 37.2486 37.4086 40.5929 41.1085 41.7703 42.0555 43.0673 + + k = 0.1091-0.1091 0.0000 ( 2757 PWs) bands (ev): + + -49.0058 -48.9490 -25.5946 -25.3694 -25.3625 -25.2957 -25.2900 -25.2024 + -10.4089 -9.3819 -9.2780 -8.9220 3.1206 3.1235 3.1801 3.6334 + 4.9096 5.0881 5.1583 6.1700 6.1910 6.3275 6.3504 6.7221 + 9.4509 9.9548 10.8342 10.9797 11.0112 11.0925 12.4474 12.5308 + 12.7576 13.4617 14.6762 18.9284 20.3570 22.4020 23.3398 24.2086 + 24.3379 24.6677 24.9369 25.5955 26.5920 28.2356 30.2765 30.3054 + 30.5049 30.6178 30.8817 32.1953 32.2901 32.8456 33.0598 33.1532 + 34.2774 37.2397 37.4189 40.5011 41.0669 41.7448 42.0628 43.1174 + + k = 0.1164-0.1164 0.0000 ( 2769 PWs) bands (ev): + + -49.0056 -48.9491 -25.5945 -25.3707 -25.3630 -25.2965 -25.2900 -25.2022 + -10.4014 -9.3774 -9.2748 -8.9199 3.1050 3.1221 3.1716 3.6344 + 4.8946 5.0951 5.1664 6.1528 6.1750 6.3147 6.3307 6.7311 + 9.4829 9.9593 10.8049 10.9658 10.9995 11.0896 12.4565 12.5694 + 12.7898 13.4737 14.7030 18.9372 20.3565 22.3301 23.3708 24.1885 + 24.2955 24.6879 24.9609 25.6378 26.5535 28.2430 30.2820 30.3095 + 30.5385 30.6036 30.9069 32.1712 32.2615 32.8409 33.1314 33.1732 + 34.3659 37.2318 37.4303 40.4075 41.0236 41.7168 42.0707 43.1661 + + k = 0.1236-0.1236 0.0000 ( 2773 PWs) bands (ev): + + -49.0055 -48.9492 -25.5944 -25.3722 -25.3635 -25.2973 -25.2900 -25.2019 + -10.3934 -9.3726 -9.2715 -8.9176 3.0888 3.1206 3.1627 3.6355 + 4.8788 5.1022 5.1746 6.1351 6.1579 6.2777 6.3343 6.7402 + 9.5160 9.9637 10.7752 10.9521 10.9873 11.0871 12.4660 12.6090 + 12.8225 13.4862 14.7313 18.9467 20.3562 22.2573 23.4028 24.1683 + 24.2511 24.7098 24.9852 25.6784 26.5130 28.2526 30.2879 30.3111 + 30.5734 30.5901 30.9361 32.1455 32.2358 32.8360 33.1928 33.2059 + 34.4546 37.2253 37.4430 40.3122 40.9787 41.6863 42.0792 43.2132 + + k = 0.1309-0.1309 0.0000 ( 2777 PWs) bands (ev): + + -49.0053 -48.9493 -25.5943 -25.3737 -25.3640 -25.2982 -25.2900 -25.2017 + -10.3850 -9.3675 -9.2679 -8.9153 3.0721 3.1190 3.1533 3.6368 + 4.8623 5.1092 5.1828 6.1169 6.1398 6.2395 6.3383 6.7494 + 9.5502 9.9681 10.7454 10.9388 10.9749 11.0850 12.4757 12.6496 + 12.8557 13.4992 14.7610 18.9566 20.3563 22.1836 23.4356 24.1481 + 24.2049 24.7336 25.0096 25.7170 26.4705 28.2645 30.2940 30.3100 + 30.5775 30.6097 30.9692 32.1182 32.2128 32.8311 33.2118 33.2831 + 34.5435 37.2203 37.4570 40.2154 40.9325 41.6534 42.0883 43.2582 + + k = 0.1382-0.1382 0.0000 ( 2777 PWs) bands (ev): + + -49.0052 -48.9494 -25.5942 -25.3753 -25.3646 -25.2991 -25.2901 -25.2015 + -10.3762 -9.3622 -9.2642 -8.9128 3.0548 3.1173 3.1436 3.6383 + 4.8452 5.1160 5.1910 6.0983 6.1206 6.2001 6.3426 6.7586 + 9.5853 9.9725 10.7156 10.9258 10.9621 11.0833 12.4858 12.6910 + 12.8893 13.5127 14.7921 18.9672 20.3566 22.1093 23.4690 24.1280 + 24.1570 24.7593 25.0342 25.7534 26.4263 28.2790 30.3004 30.3063 + 30.5659 30.6472 31.0061 32.0894 32.1926 32.8260 33.2298 33.3630 + 34.6323 37.2174 37.4725 40.1171 40.8848 41.6181 42.0980 43.3009 + + k = 0.1454-0.1454 0.0000 ( 2777 PWs) bands (ev): + + -49.0050 -48.9495 -25.5941 -25.3770 -25.3652 -25.3001 -25.2901 -25.2012 + -10.3669 -9.3566 -9.2603 -8.9102 3.0370 3.1155 3.1335 3.6399 + 4.8275 5.1224 5.1990 6.0796 6.1005 6.1598 6.3473 6.7678 + 9.6213 9.9767 10.6858 10.9133 10.9492 11.0822 12.4960 12.7332 + 12.9232 13.5266 14.8247 18.9782 20.3572 22.0346 23.5028 24.1076 + 24.1079 24.7870 25.0590 25.7873 26.3805 28.2960 30.3001 30.3070 + 30.5553 30.6858 31.0465 32.0591 32.1751 32.8209 33.2467 33.4454 + 34.7209 37.2167 37.4895 40.0177 40.8360 41.5806 42.1085 43.3407 + + k = 0.1527-0.1527 0.0000 ( 2773 PWs) bands (ev): + + -49.0048 -48.9496 -25.5940 -25.3787 -25.3658 -25.3011 -25.2901 -25.2010 + -10.3571 -9.3508 -9.2561 -8.9075 3.0188 3.1136 3.1230 3.6418 + 4.8092 5.1285 5.2069 6.0608 6.0794 6.1187 6.3523 6.7769 + 9.6580 9.9807 10.6562 10.9013 10.9361 11.0817 12.5065 12.7760 + 12.9572 13.5409 14.8586 18.9898 20.3582 21.9597 23.5367 24.0568 + 24.0878 24.8169 25.0839 25.8185 26.3330 28.3158 30.2917 30.3137 + 30.5458 30.7255 31.0902 32.0272 32.1605 32.8156 33.2622 33.5302 + 34.8090 37.2187 37.5084 39.9172 40.7859 41.5410 42.1196 43.3771 + + k = 0.1600-0.1600 0.0000 ( 2769 PWs) bands (ev): + + -49.0046 -48.9497 -25.5939 -25.3805 -25.3665 -25.3022 -25.2901 -25.2008 + -10.3469 -9.3448 -9.2519 -8.9047 3.0003 3.1116 3.1122 3.6438 + 4.7904 5.1339 5.2145 6.0422 6.0572 6.0767 6.3577 6.7859 + 9.6955 9.9845 10.6270 10.8898 10.9229 11.0819 12.5171 12.8193 + 12.9913 13.5555 14.8938 19.0019 20.3596 21.8846 23.5705 24.0047 + 24.0678 24.8490 25.1089 25.8470 26.2842 28.3384 30.2812 30.3207 + 30.5375 30.7662 31.1370 31.9938 32.1486 32.8102 33.2760 33.6173 + 34.8964 37.2235 37.5291 39.8156 40.7347 41.4994 42.1314 43.4091 + + k = 0.1673-0.1673 0.0000 ( 2773 PWs) bands (ev): + + -49.0044 -48.9498 -25.5938 -25.3824 -25.3671 -25.3033 -25.2901 -25.2006 + -10.3363 -9.3386 -9.2474 -8.9018 2.9814 3.1011 3.1095 3.6461 + 4.7712 5.1385 5.2217 6.0238 6.0341 6.0342 6.3634 6.7946 + 9.7335 9.9882 10.5981 10.8789 10.9096 11.0828 12.5279 12.8631 + 13.0254 13.5704 14.9303 19.0145 20.3613 21.8095 23.6041 23.9513 + 24.0478 24.8834 25.1340 25.8727 26.2340 28.3636 30.2688 30.3279 + 30.5304 30.8079 31.1865 31.9589 32.1394 32.8048 33.2880 33.7066 + 34.9830 37.2315 37.5518 39.7132 40.6825 41.4561 42.1441 43.4359 + + k = 0.1745-0.1745 0.0000 ( 2777 PWs) bands (ev): + + -49.0042 -48.9499 -25.5936 -25.3843 -25.3678 -25.3045 -25.2901 -25.2004 + -10.3253 -9.3321 -9.2427 -8.8988 2.9623 3.0897 3.1073 3.6487 + 4.7515 5.1422 5.2286 5.9911 6.0061 6.0099 6.3695 6.8031 + 9.7721 9.9916 10.5697 10.8686 10.8963 11.0844 12.5389 12.9073 + 13.0595 13.5855 14.9680 19.0276 20.3635 21.7346 23.6373 23.8969 + 24.0280 24.9201 25.1592 25.8955 26.1827 28.3915 30.2548 30.3352 + 30.5246 30.8504 31.2385 31.9225 32.1329 32.7993 33.2979 33.7980 + 35.0684 37.2430 37.5769 39.6100 40.6292 41.4111 42.1575 43.4562 + + k = 0.1818-0.1818 0.0000 ( 2781 PWs) bands (ev): + + -49.0039 -48.9500 -25.5935 -25.3862 -25.3685 -25.3056 -25.2901 -25.2001 + -10.3139 -9.3254 -9.2379 -8.8957 2.9429 3.0780 3.1050 3.6514 + 4.7315 5.1447 5.2349 5.9476 5.9849 5.9890 6.3759 6.8113 + 9.8111 9.9947 10.5419 10.8588 10.8830 11.0869 12.5500 12.9519 + 13.0935 13.6008 15.0070 19.0412 20.3662 21.6598 23.6697 23.8415 + 24.0082 24.9592 25.1844 25.9154 26.1305 28.4219 30.2392 30.3427 + 30.5201 30.8938 31.2929 31.8847 32.1291 32.7937 33.3056 33.8915 + 35.1524 37.2582 37.6043 39.5061 40.5749 41.3648 42.1717 43.4683 + + k = 0.1891-0.1891 0.0000 ( 2781 PWs) bands (ev): + + -49.0037 -48.9501 -25.5934 -25.3882 -25.3693 -25.3069 -25.2900 -25.2000 + -10.3021 -9.3186 -9.2330 -8.8925 2.9233 3.0662 3.1026 3.6545 + 4.7112 5.1458 5.2407 5.9037 5.9588 5.9730 6.3826 6.8191 + 9.8505 9.9976 10.5148 10.8497 10.8698 11.0902 12.5611 12.9966 + 13.1272 13.6162 15.0472 19.0553 20.3693 21.5854 23.7014 23.7853 + 23.9885 25.0006 25.2096 25.9325 26.0776 28.4548 30.2222 30.3503 + 30.5170 30.9379 31.3493 31.8455 32.1280 32.7881 33.3109 33.9870 + 35.2348 37.2773 37.6345 39.4016 40.5198 41.3173 42.1868 43.4704 + + k = 0.1963-0.1963 0.0000 ( 2781 PWs) bands (ev): + + -49.0035 -48.9503 -25.5932 -25.3903 -25.3700 -25.3081 -25.2900 -25.1998 + -10.2898 -9.3115 -9.2278 -8.8892 2.9036 3.0541 3.1000 3.6578 + 4.6905 5.1453 5.2457 5.8597 5.9318 5.9581 6.3896 6.8265 + 9.8903 10.0002 10.4884 10.8411 10.8567 11.0943 12.5724 13.0416 + 13.1607 13.6318 15.0886 19.0698 20.3729 21.5114 23.7283 23.7319 + 23.9689 25.0443 25.2349 25.9469 26.0242 28.4900 30.2041 30.3580 + 30.5153 30.9827 31.4077 31.8049 32.1294 32.7825 33.3138 34.0843 + 35.3153 37.3006 37.6675 39.2966 40.4637 41.2688 42.2028 43.3409 + + k = 0.2036-0.2036 0.0000 ( 2781 PWs) bands (ev): + + -49.0032 -48.9504 -25.5931 -25.3924 -25.3708 -25.3094 -25.2900 -25.1996 + -10.2772 -9.3043 -9.2225 -8.8859 2.8838 3.0418 3.0974 3.6614 + 4.6697 5.1431 5.2499 5.8157 5.9038 5.9448 6.3969 6.8335 + 9.9303 10.0025 10.4629 10.8332 10.8438 11.0994 12.5837 13.0866 + 13.1940 13.6474 15.1311 19.0847 20.3769 21.4378 23.6707 23.7613 + 23.9494 25.0902 25.2601 25.9588 25.9706 28.5272 30.1848 30.3659 + 30.5149 31.0281 31.4677 31.7630 32.1335 32.7768 33.3143 34.1835 + 35.3936 37.3280 37.7035 39.1912 40.4066 41.2197 42.2198 43.1938 + + k = 0.2109-0.2109 0.0000 ( 2781 PWs) bands (ev): + + -49.0030 -48.9506 -25.5929 -25.3946 -25.3716 -25.3108 -25.2899 -25.1995 + -10.2642 -9.2969 -9.2170 -8.8824 2.8639 3.0293 3.0946 3.6653 + 4.6486 5.1388 5.2531 5.7719 5.8750 5.9331 6.4044 6.8399 + 9.9706 10.0045 10.4382 10.8259 10.8311 11.1053 12.5951 13.1317 + 13.2269 13.6630 15.1748 19.1001 20.3815 21.3648 23.6126 23.7893 + 23.9301 25.1379 25.2852 25.9174 25.9681 28.5663 30.1645 30.3738 + 30.5159 31.0741 31.5294 31.7198 32.1401 32.7712 33.3123 34.2845 + 35.4695 37.3598 37.7429 39.0855 40.3487 41.1701 42.2378 43.0478 + + k = 0.2182-0.2182 0.0000 ( 2775 PWs) bands (ev): + + -49.0027 -48.9507 -25.5928 -25.3968 -25.3724 -25.3121 -25.2899 -25.1993 + -10.2508 -9.2893 -9.2114 -8.8789 2.8440 3.0167 3.0917 3.6695 + 4.6274 5.1323 5.2551 5.7284 5.8452 5.9232 6.4121 6.8458 + 10.0063 10.0110 10.4145 10.8186 10.8193 11.1122 12.6065 13.1768 + 13.2594 13.6786 15.2195 19.1159 20.3866 21.2924 23.5542 23.8157 + 23.9109 25.1871 25.3103 25.8651 25.9751 28.6069 30.1433 30.3819 + 30.5183 31.1207 31.5925 31.6754 32.1491 32.7656 33.3079 34.3872 + 35.5428 37.3961 37.7857 38.9795 40.2900 41.1203 42.2568 42.9031 + + k = 0.2254-0.2254 0.0000 ( 2771 PWs) bands (ev): + + -49.0024 -48.9509 -25.5926 -25.3990 -25.3732 -25.3135 -25.2898 -25.1992 + -10.2371 -9.2816 -9.2056 -8.8753 2.8241 3.0040 3.0887 3.6741 + 4.6061 5.1235 5.2557 5.6855 5.8146 5.9155 6.4199 6.8512 + 10.0078 10.0515 10.3918 10.8063 10.8132 11.1199 12.6179 13.2219 + 13.2916 13.6941 15.2653 19.1320 20.3922 21.2207 23.4954 23.8404 + 23.8918 25.2368 25.3352 25.8149 25.9800 28.6488 30.1213 30.3900 + 30.5221 31.1676 31.6298 31.6570 32.1607 32.7601 33.3013 34.4915 + 35.6131 37.4367 37.8321 38.8733 40.2304 41.0706 42.2769 42.7597 + + k = 0.2327-0.2327 0.0000 ( 2763 PWs) bands (ev): + + -49.0022 -48.9510 -25.5925 -25.4013 -25.3741 -25.3150 -25.2897 -25.1991 + -10.2230 -9.2738 -9.1997 -8.8716 2.8042 2.9912 3.0855 3.6789 + 4.5848 5.1123 5.2546 5.6436 5.7831 5.9099 6.4280 6.8559 + 10.0091 10.0921 10.3702 10.7944 10.8078 11.1285 12.6294 13.2668 + 13.3233 13.7095 15.3121 19.1484 20.3983 21.1498 23.4364 23.8634 + 23.8729 25.2854 25.3601 25.7683 25.9829 28.6917 30.0986 30.3981 + 30.5273 31.2149 31.5831 31.7226 32.1747 32.7547 33.2927 34.5974 + 35.6803 37.4817 37.8824 38.7670 40.1700 41.0210 42.2982 42.6177 + + k = 0.2400-0.2400 0.0000 ( 2767 PWs) bands (ev): + + -49.0019 -48.9512 -25.5923 -25.4036 -25.3749 -25.3164 -25.2896 -25.1990 + -10.2085 -9.2658 -9.1937 -8.8678 2.7845 2.9783 3.0822 3.6841 + 4.5634 5.0986 5.2513 5.6031 5.7507 5.9066 6.4361 6.8601 + 10.0102 10.1326 10.3498 10.7829 10.8030 11.1380 12.6409 13.3115 + 13.3545 13.7248 15.3600 19.1652 20.4049 21.0796 23.3774 23.8542 + 23.8843 25.3299 25.3848 25.7286 25.9840 28.7352 30.0751 30.4063 + 30.5337 31.2623 31.5354 31.7893 32.1910 32.7494 33.2822 34.7048 + 35.7441 37.5309 37.9366 38.6607 40.1088 40.9718 42.3207 42.4772 + + k = 0.2473-0.2473 0.0000 ( 2769 PWs) bands (ev): + + -49.0016 -48.9514 -25.5921 -25.4060 -25.3758 -25.3179 -25.2895 -25.1989 + -10.1938 -9.2577 -9.1875 -8.8640 2.7649 2.9653 3.0788 3.6897 + 4.5420 5.0824 5.2453 5.5645 5.7176 5.9055 6.4442 6.8636 + 10.0112 10.1731 10.3305 10.7718 10.7987 11.1483 12.6525 13.3561 + 13.3852 13.7398 15.4088 19.1822 20.4120 21.0102 23.3185 23.8357 + 23.9032 25.3647 25.4092 25.7017 25.9834 28.7792 30.0511 30.4145 + 30.5414 31.3100 31.4869 31.8570 32.2097 32.7442 33.2702 34.8136 + 35.8045 37.5843 37.9948 38.5543 40.0468 40.9233 42.3385 42.3445 + + k = 0.2545-0.2545 0.0000 ( 2769 PWs) bands (ev): + + -49.0013 -48.9515 -25.5919 -25.4083 -25.3767 -25.3194 -25.2894 -25.1989 + -10.1787 -9.2495 -9.1811 -8.8602 2.7454 2.9524 3.0753 3.6956 + 4.5208 5.0637 5.2360 5.5286 5.6836 5.9067 6.4523 6.8665 + 10.0119 10.2135 10.3124 10.7611 10.7951 11.1594 12.6640 13.4004 + 13.4155 13.7546 15.4586 19.1995 20.4197 20.9417 23.2597 23.8173 + 23.9198 25.3816 25.4335 25.6958 25.9813 28.8232 30.0265 30.4228 + 30.5503 31.3576 31.4375 31.9256 32.2307 32.7392 33.2571 34.9238 + 35.8613 37.6417 38.0571 38.4480 39.9841 40.8756 42.2014 42.3696 + + k = 0.2618-0.2618 0.0000 ( 2773 PWs) bands (ev): + + -49.0010 -48.9517 -25.5918 -25.4108 -25.3776 -25.3209 -25.2893 -25.1988 + -10.1632 -9.2412 -9.1747 -8.8563 2.7261 2.9394 3.0716 3.7019 + 4.4996 5.0427 5.2226 5.4960 5.6489 5.9101 6.4604 6.8687 + 10.0126 10.2537 10.2956 10.7509 10.7920 11.1713 12.6756 13.4443 + 13.4451 13.7692 15.5093 19.2170 20.4278 20.8741 23.2011 23.7991 + 23.9340 25.3755 25.4575 25.7161 25.9778 28.8669 30.0014 30.4310 + 30.5602 31.3876 31.4052 31.9949 32.2540 32.7344 33.2432 35.0354 + 35.9143 37.7029 38.1235 38.3418 39.9207 40.8288 42.0663 42.3962 + + k = 0.2691-0.2691 0.0000 ( 2771 PWs) bands (ev): + + -49.0007 -48.9519 -25.5916 -25.4132 -25.3785 -25.3225 -25.2891 -25.1988 + -10.1475 -9.2328 -9.1681 -8.8523 2.7070 2.9264 3.0678 3.7085 + 4.4786 5.0194 5.2044 5.4675 5.6134 5.9156 6.4683 6.8704 + 10.0131 10.2802 10.2936 10.7413 10.7894 11.1840 12.6871 13.4742 + 13.4879 13.7834 15.5610 19.2346 20.4365 20.8074 23.1430 23.7812 + 23.9458 25.3506 25.4813 25.7587 25.9732 28.9101 29.9759 30.4392 + 30.5711 31.3373 31.4525 32.0650 32.2795 32.7297 33.2290 35.1481 + 35.9637 37.7677 38.1939 38.2359 39.8566 40.7831 41.9331 42.4243 + + k = 0.2763-0.2763 0.0000 ( 2775 PWs) bands (ev): + + -49.0003 -48.9521 -25.5914 -25.4157 -25.3794 -25.3241 -25.2890 -25.1988 + -10.1314 -9.2243 -9.1614 -8.8483 2.6881 2.9135 3.0639 3.7156 + 4.4578 4.9940 5.1813 5.4433 5.5772 5.9230 6.4759 6.8715 + 10.0136 10.2660 10.3331 10.7324 10.7874 11.1974 12.6987 13.5027 + 13.5312 13.7973 15.6135 19.2523 20.4456 20.7417 23.0854 23.7634 + 23.9547 25.3147 25.5047 25.8159 25.9676 28.9523 29.9500 30.4473 + 30.5826 31.2868 31.4995 32.1357 32.3072 32.7251 33.2151 35.2621 + 36.0094 37.8358 38.1301 38.2682 39.7920 40.7387 41.8021 42.4540 + + k = 0.2836-0.2836 0.0000 ( 2779 PWs) bands (ev): + + -49.0000 -48.9523 -25.5912 -25.4181 -25.3803 -25.3257 -25.2888 -25.1989 + -10.1151 -9.2158 -9.1546 -8.8443 2.6696 2.9007 3.0598 3.7230 + 4.4371 4.9667 5.1532 5.4233 5.5404 5.9323 6.4832 6.8721 + 10.0141 10.2532 10.3720 10.7244 10.7860 11.2114 12.7103 13.5307 + 13.5740 13.8109 15.6669 19.2700 20.4552 20.6771 23.0284 23.7459 + 23.9608 25.2736 25.5278 25.8821 25.9610 28.9932 29.9237 30.4554 + 30.5947 31.2364 31.5461 32.2070 32.3370 32.7206 33.2019 35.3771 + 36.0513 37.9071 38.0247 38.3464 39.7267 40.6955 41.6733 42.4853 + + k = 0.2909-0.2909 0.0000 ( 2783 PWs) bands (ev): + + -48.9997 -48.9525 -25.5910 -25.4207 -25.3812 -25.3273 -25.2886 -25.1989 + -10.0985 -9.2072 -9.1477 -8.8402 2.6513 2.8879 3.0555 3.7308 + 4.4168 4.9376 5.1209 5.4070 5.5028 5.9433 6.4901 6.8723 + 10.0145 10.2418 10.4102 10.7173 10.7850 11.2261 12.7219 13.5580 + 13.6163 13.8240 15.7211 19.2877 20.4652 20.6134 22.9722 23.7287 + 23.9637 25.2307 25.5505 25.9537 25.9542 29.0325 29.8970 30.4634 + 30.6067 31.1867 31.5920 32.2787 32.3690 32.7162 33.1902 35.4931 + 36.0897 37.9196 37.9812 38.4281 39.6611 40.6538 41.5470 42.5184 + + k = 0.2982-0.2982 0.0000 ( 2783 PWs) bands (ev): + + -48.9993 -48.9527 -25.5908 -25.4232 -25.3822 -25.3290 -25.2884 -25.1990 + -10.0816 -9.1986 -9.1406 -8.8361 2.6333 2.8752 3.0512 3.7390 + 4.3967 4.9070 5.0852 5.3935 5.4647 5.9557 6.4964 6.8720 + 10.0150 10.2318 10.4473 10.7117 10.7845 11.2414 12.7335 13.5847 + 13.6581 13.8367 15.7760 19.3053 20.4757 20.5509 22.9169 23.7117 + 23.9633 25.1877 25.5728 25.9456 26.0306 29.0700 29.8702 30.4713 + 30.6182 31.1383 31.6372 32.3509 32.4030 32.7118 33.1804 35.6100 + 36.1246 37.8149 38.0579 38.5133 39.5951 40.6135 41.4233 42.5533 + + k = 0.3054-0.3054 0.0000 ( 2779 PWs) bands (ev): + + -48.9990 -48.9529 -25.5906 -25.4257 -25.3831 -25.3306 -25.2882 -25.1991 + -10.0645 -9.1900 -9.1335 -8.8320 2.6157 2.8627 3.0466 3.7476 + 4.3770 4.8749 5.0468 5.3821 5.4260 5.9696 6.5019 6.8715 + 10.0156 10.2231 10.4827 10.7079 10.7845 11.2573 12.7451 13.6107 + 13.6993 13.8490 15.8318 19.3228 20.4865 20.4894 22.8626 23.6950 + 23.9594 25.1458 25.5946 25.9370 26.1104 29.1051 29.8430 30.4791 + 30.6283 31.0921 31.6815 32.4234 32.4391 32.7072 33.1733 35.7276 + 36.1561 37.7106 38.1369 38.6015 39.5289 40.5747 41.3023 42.4811 + + k = 0.3127-0.3127 0.0000 ( 2779 PWs) bands (ev): + + -48.9986 -48.9531 -25.5904 -25.4283 -25.3840 -25.3323 -25.2879 -25.1993 + -10.0471 -9.1814 -9.1263 -8.8279 2.5985 2.8503 3.0420 3.7566 + 4.3576 4.8415 5.0065 5.3720 5.3867 5.9847 6.5067 6.8709 + 10.0163 10.2159 10.5155 10.7068 10.7849 11.2736 12.7568 13.6362 + 13.7400 13.8608 15.8883 19.3401 20.4290 20.4978 22.8094 23.6785 + 23.9517 25.1059 25.6160 25.9278 26.1930 29.1377 29.8157 30.4867 + 30.6357 31.0494 31.7248 32.4773 32.4961 32.7024 33.1696 35.8459 + 36.1844 37.6068 38.2178 38.6926 39.4625 40.5375 41.1843 42.3821 + + k = 0.3200-0.3200 0.0000 ( 2775 PWs) bands (ev): + + -48.9983 -48.9533 -25.5902 -25.4309 -25.3850 -25.3340 -25.2877 -25.1994 + -10.0295 -9.1727 -9.1189 -8.8238 2.5817 2.8381 3.0371 3.7660 + 4.3385 4.8070 4.9648 5.3469 5.3627 6.0008 6.5104 6.8702 + 10.0170 10.2101 10.5445 10.7098 10.7857 11.2905 12.7685 13.6610 + 13.7800 13.8721 15.9455 19.3570 20.3697 20.5094 22.7576 23.6623 + 23.9400 25.0686 25.6368 25.9182 26.2779 29.1674 29.7881 30.4942 + 30.6384 31.0123 31.7671 32.5175 32.5690 32.6973 33.1698 35.9647 + 36.2095 37.5035 38.3005 38.7862 39.3963 40.5018 41.0696 42.2814 + + k = 0.3272-0.3272 0.0000 ( 2775 PWs) bands (ev): + + -48.9979 -48.9535 -25.5900 -25.4335 -25.3859 -25.3357 -25.2874 -25.1996 + -10.0117 -9.1641 -9.1115 -8.8197 2.5653 2.8260 3.0322 3.7758 + 4.3199 4.7716 4.9222 5.3067 5.3539 6.0180 6.5129 6.8697 + 10.0180 10.2056 10.5677 10.7188 10.7870 11.3077 12.7802 13.6851 + 13.8194 13.8829 16.0034 19.3735 20.3116 20.5213 22.7072 23.6464 + 23.9243 25.0342 25.6570 25.9081 26.3648 29.1939 29.7605 30.5014 + 30.6341 30.9830 31.8083 32.5596 32.6420 32.6918 33.1744 36.0838 + 36.2316 37.4009 38.3845 38.8818 39.3302 40.4677 40.9583 42.1797 + + k = 0.3345-0.3345 0.0000 ( 2775 PWs) bands (ev): + + -48.9975 -48.9538 -25.5898 -25.4361 -25.3869 -25.3374 -25.2871 -25.1998 + -9.9936 -9.1555 -9.1041 -8.8155 2.5493 2.8142 3.0271 3.7860 + 4.3017 4.7353 4.8790 5.2660 5.3452 6.0361 6.5141 6.8694 + 10.0191 10.2026 10.5838 10.7349 10.7886 11.3254 12.7920 13.7087 + 13.8581 13.8932 16.0620 19.3895 20.2546 20.5335 22.6583 23.6308 + 23.9045 25.0030 25.6765 25.8978 26.4535 29.2170 29.7326 30.5084 + 30.6208 30.9639 31.8485 32.6037 32.6857 32.7150 33.1839 36.2030 + 36.2509 37.2988 38.4696 38.9790 39.2646 40.4352 40.8510 42.0772 + + k = 0.3418-0.3418 0.0000 ( 2773 PWs) bands (ev): + + -48.9972 -48.9540 -25.5896 -25.4387 -25.3878 -25.3391 -25.2868 -25.2000 + -9.9754 -9.1469 -9.0965 -8.8114 2.5339 2.8026 3.0218 3.7966 + 4.2839 4.6983 4.8353 5.2250 5.3364 6.0549 6.5137 6.8696 + 10.0204 10.2009 10.5931 10.7580 10.7906 11.3434 12.8038 13.7316 + 13.8961 13.9029 16.1211 19.4050 20.1988 20.5459 22.6112 23.6156 + 23.8807 24.9753 25.6955 25.8871 26.5440 29.2365 29.7047 30.5152 + 30.5973 30.9559 31.8876 32.6498 32.6793 32.7880 33.1986 36.2675 + 36.3221 37.1973 38.5554 39.0771 39.1996 40.4043 40.7481 41.9743 + + k = 0.3491-0.3491 0.0000 ( 2777 PWs) bands (ev): + + -48.9968 -48.9542 -25.5893 -25.4413 -25.3888 -25.3408 -25.2864 -25.2003 + -9.9570 -9.1384 -9.0889 -8.8073 2.5188 2.7912 3.0164 3.8076 + 4.2666 4.6606 4.7914 5.1836 5.3275 6.0745 6.5117 6.8703 + 10.0218 10.2005 10.5972 10.7862 10.7930 11.3617 12.8157 13.7538 + 13.9121 13.9334 16.1809 19.4197 20.1442 20.5586 22.5660 23.6006 + 23.8528 24.9510 25.7136 25.8761 26.6359 29.2520 29.6767 30.5216 + 30.5647 30.9582 31.9258 32.6723 32.6977 32.8608 33.2188 36.2814 + 36.4407 37.0965 38.6418 39.1356 39.1754 40.3749 40.6504 41.8714 + + k = 0.3563-0.3563 0.0000 ( 2777 PWs) bands (ev): + + -48.9964 -48.9545 -25.5891 -25.4439 -25.3897 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36.8973 38.8148 39.0119 39.3673 40.3208 40.4751 41.6669 + + k = 0.3709-0.3709 0.0000 ( 2777 PWs) bands (ev): + + -48.9956 -48.9550 -25.5886 -25.4491 -25.3916 -25.3460 -25.2853 -25.2012 + -9.9007 -9.1134 -9.0656 -8.7951 2.4770 2.7588 2.9994 3.8429 + 4.2175 4.5450 4.6597 5.0579 5.2985 6.1364 6.4946 6.8769 + 10.0277 10.2071 10.5953 10.8019 10.8856 11.4180 12.8517 13.8170 + 13.9360 14.0403 16.3635 19.4588 19.9874 20.5971 22.4431 23.5577 + 23.7477 24.8982 25.7634 25.8417 26.9193 29.2739 29.5925 30.4323 + 30.5388 31.0067 32.0371 32.6502 32.8529 33.0777 33.3115 36.3086 + 36.7896 36.7989 38.9009 38.9532 39.4566 40.2960 40.4017 41.5657 + + k = 0.3782-0.3782 0.0000 ( 2777 PWs) bands (ev): + + -48.9952 -48.9553 -25.5883 -25.4518 -25.3925 -25.3478 -25.2849 -25.2016 + -9.8816 -9.1053 -9.0578 -8.7911 2.4641 2.7486 2.9935 3.8554 + 4.2020 4.5060 4.6161 5.0157 5.2879 6.1579 6.4850 6.8808 + 10.0302 10.2118 10.5927 10.8054 10.9207 11.4371 12.8638 13.8369 + 13.9428 14.0743 16.4254 19.4697 19.9376 20.6100 22.4070 23.5441 + 23.7066 24.8865 25.7782 25.8296 27.0159 29.2727 29.5645 30.3823 + 30.5437 31.0314 32.0739 32.6427 32.9084 33.1491 33.3526 36.3131 + 36.7013 36.9016 38.8976 38.9864 39.5364 40.2728 40.3429 41.4656 + + k = 0.3854-0.3854 0.0000 ( 2777 PWs) bands (ev): + + -48.9948 -48.9555 -25.5881 -25.4544 -25.3934 -25.3495 -25.2844 -25.2019 + -9.8625 -9.0973 -9.0499 -8.7872 2.4518 2.7387 2.9874 3.8682 + 4.1871 4.4668 4.5726 4.9734 5.2769 6.1798 6.4734 6.8856 + 10.0330 10.2176 10.5898 10.8091 10.9559 11.4564 12.8761 13.8562 + 13.9489 14.1074 16.4877 19.4793 19.8889 20.6228 22.3735 23.5308 + 23.6632 24.8774 25.7921 25.8173 27.1135 29.2673 29.5364 30.3312 + 30.5482 31.0585 32.1110 32.6354 32.9656 33.2200 33.3984 36.3154 + 36.6047 37.0099 38.8459 39.0710 39.6002 40.2510 40.3050 41.3667 + + k = 0.3927-0.3927 0.0000 ( 2773 PWs) bands (ev): + + -48.9944 -48.9558 -25.5878 -25.4570 -25.3943 -25.3512 -25.2840 -25.2024 + -9.8432 -9.0894 -9.0420 -8.7833 2.4402 2.7292 2.9813 3.8812 + 4.1725 4.4276 4.5295 4.9312 5.2653 6.2020 6.4600 6.8911 + 10.0360 10.2246 10.5868 10.8131 10.9912 11.4757 12.8884 13.8749 + 13.9545 14.1395 16.5505 19.4877 19.8415 20.6355 22.3428 23.5179 + 23.6178 24.8706 25.8047 25.8049 27.2119 29.2577 29.5084 30.2795 + 30.5521 31.0876 32.1486 32.6285 33.0247 33.2901 33.4486 36.3157 + 36.5090 37.1134 38.7994 39.1546 39.6405 40.2307 40.2955 41.2693 + + k = 0.4000-0.4000 0.0000 ( 2773 PWs) bands (ev): + + -48.9939 -48.9561 -25.5875 -25.4596 -25.3952 -25.3530 -25.2835 -25.2028 + -9.8238 -9.0816 -9.0341 -8.7795 2.4291 2.7201 2.9750 3.8945 + 4.1584 4.3885 4.4867 4.8890 5.2532 6.2244 6.4447 6.8974 + 10.0393 10.2326 10.5837 10.8173 11.0264 11.4951 12.9009 13.8931 + 13.9593 14.1708 16.6136 19.4945 19.7953 20.6478 22.3151 23.5054 + 23.5708 24.8657 25.7918 25.8166 27.3111 29.2441 29.4805 30.2277 + 30.5555 31.1183 32.1869 32.6220 33.0856 33.3595 33.5029 36.3139 + 36.4144 37.2102 38.7596 39.2367 39.6525 40.2118 40.3191 41.1735 + + k = 0.4072-0.4072 0.0000 ( 2773 PWs) bands (ev): + + -48.9935 -48.9563 -25.5872 -25.4622 -25.3961 -25.3547 -25.2830 -25.2032 + -9.8043 -9.0741 -9.0261 -8.7757 2.4187 2.7113 2.9687 3.9078 + 4.1447 4.3498 4.4443 4.8470 5.2406 6.2470 6.4278 6.9043 + 10.0429 10.2416 10.5806 10.8216 11.0613 11.5145 12.9134 13.9108 + 13.9636 14.2011 16.6771 19.4999 19.7503 20.6598 22.2904 23.4931 + 23.5227 24.8625 25.7784 25.8271 27.4109 29.2268 29.4527 30.1763 + 30.5582 31.1502 32.2260 32.6160 33.1482 33.4279 33.5609 36.3101 + 36.3208 37.2984 38.7284 39.3174 39.6388 40.1944 40.3730 41.0796 + + k = 0.4145-0.4145 0.0000 ( 2765 PWs) bands (ev): + + -48.9931 -48.9566 -25.5869 -25.4648 -25.3969 -25.3564 -25.2824 -25.2037 + -9.7848 -9.0667 -9.0181 -8.7720 2.4089 2.7030 2.9623 3.9211 + 4.1313 4.3115 4.4022 4.8052 5.2275 6.2698 6.4092 6.9117 + 10.0468 10.2516 10.5777 10.8261 11.0960 11.5339 12.9261 13.9280 + 13.9672 14.2304 16.7409 19.5036 19.7065 20.6714 22.2690 23.4738 + 23.4813 24.8608 25.7646 25.8365 27.5113 29.2059 29.4249 30.1254 + 30.5604 31.1831 32.2662 32.6106 33.2127 33.4953 33.6225 36.2283 + 36.3045 37.3755 38.7081 39.3963 39.6073 40.1785 40.4496 40.9876 + + k = 0.4218-0.4218 0.0000 ( 2763 PWs) bands (ev): + + -48.9927 -48.9569 -25.5866 -25.4674 -25.3978 -25.3581 -25.2819 -25.2042 + -9.7652 -9.0595 -9.0101 -8.7683 2.3997 2.6951 2.9558 3.9340 + 4.1183 4.2740 4.3607 4.7638 5.2139 6.2927 6.3891 6.9197 + 10.0510 10.2624 10.5748 10.8307 11.1304 11.5532 12.9390 13.9448 + 13.9702 14.2587 16.8051 19.5057 19.6639 20.6825 22.2509 23.4245 + 23.4698 24.8604 25.7503 25.8446 27.6122 29.1817 29.3973 30.0753 + 30.5619 31.2168 32.3074 32.6059 33.2789 33.5614 33.6872 36.1370 + 36.2970 37.4390 38.7013 39.4733 39.5655 40.1642 40.5409 40.8978 + + k = 0.4291-0.4291 0.0000 ( 2763 PWs) bands (ev): + + -48.9922 -48.9572 -25.5863 -25.4700 -25.3986 -25.3599 -25.2813 -25.2048 + -9.7456 -9.0525 -9.0021 -8.7647 2.3913 2.6876 2.9493 3.9463 + 4.1054 4.2377 4.3195 4.7228 5.1997 6.3157 6.3676 6.9281 + 10.0555 10.2742 10.5719 10.8355 11.1643 11.5725 12.9519 13.9611 + 13.9726 14.2860 16.8695 19.5060 19.6225 20.6928 22.2361 23.3751 + 23.4586 24.8610 25.7353 25.8514 27.7135 29.1545 29.3697 30.0263 + 30.5627 31.2510 32.3494 32.6022 33.3468 33.6262 33.7549 36.0469 + 36.2877 37.4863 38.7098 39.5189 39.5482 40.1513 40.6416 40.8103 + + k = 0.4363-0.4363 0.0000 ( 2763 PWs) bands (ev): + + -48.9918 -48.9575 -25.5859 -25.4726 -25.3995 -25.3616 -25.2807 -25.2053 + -9.7259 -9.0457 -8.9941 -8.7613 2.3835 2.6805 2.9427 3.9571 + 4.0927 4.2035 4.2789 4.6825 5.1851 6.3388 6.3447 6.9367 + 10.0603 10.2867 10.5692 10.8403 11.1979 11.5917 12.9650 13.9743 + 13.9770 14.3123 16.9342 19.5045 19.5823 20.7024 22.2249 23.3258 + 23.4478 24.8625 25.7198 25.8569 27.8152 29.1245 29.3423 29.9785 + 30.5627 31.2857 32.3922 32.5997 33.4164 33.6895 33.8254 35.9582 + 36.2767 37.5163 38.7350 39.4707 39.6210 40.1402 40.7253 40.7482 + + k = 0.4436-0.4436 0.0000 ( 2765 PWs) bands (ev): + + -48.9914 -48.9578 -25.5856 -25.4751 -25.4003 -25.3633 -25.2801 -25.2059 + -9.7063 -9.0392 -8.9861 -8.7579 2.3764 2.6740 2.9361 3.9651 + 4.0800 4.1726 4.2388 4.6429 5.1700 6.3207 6.3619 6.9456 + 10.0654 10.3000 10.5665 10.8452 11.2310 11.6107 12.9783 13.9753 + 13.9924 14.3375 16.9991 19.5012 19.5433 20.7111 22.2172 23.2771 + 23.4373 24.8647 25.7034 25.8609 27.9172 29.0923 29.3151 29.9322 + 30.5619 31.3207 32.4351 32.5990 33.4877 33.7510 33.8984 35.8709 + 36.2641 37.5287 38.7762 39.4229 39.6914 40.1307 40.6428 40.8586 + + k = 0.4509-0.4509 0.0000 ( 2765 PWs) bands (ev): + + -48.9909 -48.9581 -25.5852 -25.4777 -25.4011 -25.3649 -25.2794 -25.2065 + -9.6866 -9.0329 -8.9782 -8.7546 2.3701 2.6679 2.9295 3.9682 + 4.0673 4.1473 4.1992 4.6041 5.1545 6.2955 6.3849 6.9546 + 10.0707 10.3140 10.5639 10.8502 11.2636 11.6295 12.9917 13.9758 + 14.0075 14.3617 17.0642 19.4961 19.5055 20.7187 22.2131 23.2292 + 23.4271 24.8676 25.6863 25.8635 28.0193 29.0582 29.2879 29.8874 + 30.5603 31.3558 32.4768 32.6014 33.5606 33.8107 33.9737 35.7852 + 36.2500 37.5251 38.8318 39.3767 39.7594 40.1231 40.5632 40.9715 + + k = 0.4581-0.4581 0.0000 ( 2774 PWs) bands (ev): + + -48.9905 -48.9584 -25.5848 -25.4802 -25.4018 -25.3666 -25.2788 -25.2072 + -9.6670 -9.0269 -8.9702 -8.7514 2.3644 2.6623 2.9229 3.9635 + 4.0543 4.1304 4.1602 4.5665 5.1385 6.2694 6.4079 6.9637 + 10.0764 10.3285 10.5614 10.8551 11.2958 11.6482 13.0053 13.9756 + 14.0223 14.3848 17.1295 19.4688 19.4892 20.7251 22.2125 23.1824 + 23.4172 24.8709 25.6682 25.8645 28.1216 29.0224 29.2610 29.8443 + 30.5578 31.3908 32.5140 32.6103 33.6352 33.8682 34.0512 35.7010 + 36.2345 37.5078 38.8987 39.3329 39.8249 40.1175 40.4864 41.0310 + + k = 0.4654-0.4654 0.0000 ( 2778 PWs) bands (ev): + + -48.9900 -48.9588 -25.5844 -25.4827 -25.4026 -25.3682 -25.2781 -25.2078 + -9.6473 -9.0211 -8.9623 -8.7483 2.3595 2.6572 2.9163 3.9491 + 4.0409 4.1218 4.1239 4.5302 5.1221 6.2422 6.4309 6.9729 + 10.0823 10.3437 10.5589 10.8601 11.3274 11.6666 13.0190 13.9747 + 14.0367 14.4068 17.1949 19.4334 19.4806 20.7302 22.2156 23.1369 + 23.4077 24.8747 25.6492 25.8640 28.2240 28.9853 29.2342 29.8030 + 30.5544 31.4257 32.5405 32.6315 33.7115 33.9232 34.1308 35.6188 + 36.2177 37.4793 38.9735 39.2919 39.8879 40.1143 40.4126 40.9516 + + k = 0.4727-0.4727 0.0000 ( 2776 PWs) bands (ev): + + -48.9896 -48.9591 -25.5840 -25.4852 -25.4033 -25.3699 -25.2774 -25.2085 + -9.6278 -9.0157 -8.9544 -8.7453 2.3554 2.6526 2.9097 3.9262 + 4.0269 4.0839 4.1267 4.4954 5.1053 6.2142 6.4538 6.9820 + 10.0885 10.3594 10.5565 10.8651 11.3584 11.6848 13.0329 13.9733 + 14.0509 14.4277 17.2605 19.3991 19.4703 20.7337 22.2221 23.0929 + 23.3984 24.8788 25.6290 25.8619 28.3264 28.9473 29.2076 29.7638 + 30.5501 31.4604 32.5545 32.6671 33.7893 33.9756 34.2122 35.5386 + 36.1998 37.4422 39.0526 39.2541 39.9482 40.1136 40.3420 40.8740 + + k = 0.4800-0.4800 0.0000 ( 2776 PWs) bands (ev): + + -48.9891 -48.9594 -25.5836 -25.4877 -25.4040 -25.3715 -25.2767 -25.2092 + -9.6082 -9.0105 -8.9466 -8.7425 2.3519 2.6485 2.9032 3.8975 + 4.0121 4.0467 4.1360 4.4624 5.0881 6.1854 6.4765 6.9910 + 10.0949 10.3755 10.5540 10.8700 11.3889 11.7027 13.0470 13.9712 + 14.0648 14.4475 17.3262 19.3660 19.4584 20.7356 22.2322 23.0508 + 23.3894 24.8831 25.6076 25.8582 28.4288 28.9087 29.1811 29.7266 + 30.5448 31.4946 32.5614 32.7115 33.8687 34.0249 34.2955 35.4606 + 36.1807 37.3984 39.1325 39.2197 40.0059 40.1157 40.2747 40.7993 + + k = 0.4872-0.4872 0.0000 ( 2772 PWs) bands (ev): + + -48.9886 -48.9597 -25.5832 -25.4901 -25.4047 -25.3731 -25.2759 -25.2099 + -9.5888 -9.0056 -8.9388 -8.7397 2.3493 2.6450 2.8967 3.8654 + 3.9962 4.0102 4.1495 4.4315 5.0706 6.1558 6.4991 6.9999 + 10.1016 10.3920 10.5516 10.8749 11.4188 11.7204 13.0612 13.9685 + 14.0785 14.4662 17.3920 19.3340 19.4450 20.7356 22.2458 23.0107 + 23.3807 24.8877 25.5849 25.8529 28.5310 28.8698 29.1549 29.6917 + 30.5385 31.5283 32.5655 32.7603 33.9496 34.0708 34.3805 35.3851 + 36.1608 37.3496 39.1886 39.2097 40.0609 40.1206 40.2108 40.7293 + + k = 0.4945-0.4945 0.0000 ( 2774 PWs) bands (ev): + + -48.9882 -48.9601 -25.5827 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35.2434 + 36.1189 37.2417 39.1369 39.3425 40.0938 40.1354 40.1628 40.6161 + + k = 0.5091-0.5091 0.0000 ( 2774 PWs) bands (ev): + + -48.9873 -48.9608 -25.5817 -25.4974 -25.4066 -25.3778 -25.2735 -25.2122 + -9.5310 -8.9930 -8.9157 -8.7323 2.3458 2.6379 2.8777 3.7612 + 3.9045 3.9401 4.2027 4.3535 5.0163 6.0632 6.5659 7.0253 + 10.1231 10.4435 10.5440 10.8889 11.5049 11.7711 13.1051 13.9568 + 14.1183 14.5154 17.5896 19.2449 19.3967 20.7231 22.3061 22.9047 + 23.3557 24.9022 25.5078 25.8273 28.7548 28.8363 29.0773 29.6009 + 30.5136 31.6245 32.5755 32.9175 34.1822 34.2011 34.6446 35.1782 + 36.0973 37.1844 39.1163 39.3913 40.0410 40.1397 40.2095 40.5832 + + k = 0.5163-0.5163 0.0000 ( 2774 PWs) bands (ev): + + -48.9868 -48.9611 -25.5812 -25.4997 -25.4072 -25.3793 -25.2727 -25.2130 + -9.5120 -8.9895 -8.9081 -8.7301 2.3462 2.6367 2.8715 3.7256 + 3.8707 3.9181 4.2230 4.3330 4.9977 6.0313 6.5877 7.0332 + 10.1307 10.4610 10.5413 10.8933 11.5323 11.7873 13.1201 13.9517 + 14.1313 14.5295 17.6555 19.2175 19.3783 20.7142 22.3324 22.8748 + 23.3477 24.9073 25.4789 25.8155 28.7179 28.9373 29.0519 29.5755 + 30.5032 31.6545 32.5796 32.9718 34.2083 34.2878 34.7356 35.1176 + 36.0754 37.1256 39.0990 39.4249 39.9920 40.1362 40.2535 40.5747 + + k = 0.5236-0.5236 0.0000 ( 2774 PWs) bands (ev): + + -48.9863 -48.9615 -25.5807 -25.5021 -25.4077 -25.3808 -25.2719 -25.2139 + -9.4931 -8.9863 -8.9007 -8.7280 2.3474 2.6361 2.8655 3.6901 + 3.8376 3.8944 4.2442 4.3154 4.9788 5.9989 6.6093 7.0408 + 10.1385 10.4788 10.5386 10.8976 11.5590 11.8030 13.1352 13.9460 + 14.1442 14.5425 17.7213 19.1912 19.3591 20.7028 22.3617 22.8477 + 23.3399 24.9124 25.4482 25.8021 28.6821 29.0266 29.0379 29.5527 + 30.4918 31.6832 32.5843 33.0267 34.2275 34.3757 34.8278 35.0624 + 36.0534 37.0659 39.0851 39.4416 39.9469 40.1223 40.2947 40.5939 + + k = 0.5309-0.5309 0.0000 ( 2774 PWs) bands (ev): + + -48.9858 -48.9618 -25.5801 -25.5044 -25.4083 -25.3822 -25.2710 -25.2147 + -9.4744 -8.9835 -8.8932 -8.7261 2.3493 2.6361 2.8595 3.6547 + 3.8053 3.8691 4.2661 4.3007 4.9598 5.9660 6.6306 7.0481 + 10.1464 10.4966 10.5357 10.9017 11.5851 11.8183 13.1506 13.9398 + 14.1571 14.5543 17.7872 19.1660 19.3391 20.6888 22.3938 22.8236 + 23.3321 24.9175 25.4156 25.7873 28.6477 29.0016 29.1379 29.5325 + 30.4793 31.7105 32.5898 33.0820 34.2389 34.4648 34.9213 35.0134 + 36.0316 37.0056 39.0744 39.4410 39.9059 40.1004 40.3330 40.6385 + + k = 0.5381-0.5381 0.0000 ( 2782 PWs) bands (ev): + + -48.9854 -48.9622 -25.5796 -25.5067 -25.4088 -25.3837 -25.2701 -25.2156 + -9.4558 -8.9811 -8.8859 -8.7244 2.3521 2.6368 2.8536 3.6195 + 3.7738 3.8423 4.2886 4.2887 4.9405 5.9328 6.6516 7.0550 + 10.1546 10.5144 10.5327 10.9056 11.6105 11.8332 13.1661 13.9330 + 14.1698 14.5650 17.8530 19.1419 19.3184 20.6720 22.4286 22.8027 + 23.3244 24.9228 25.3812 25.7709 28.6148 28.9768 29.2372 29.5148 + 30.4659 31.7361 32.5960 33.1375 34.2416 34.5551 34.9714 35.0160 + 36.0100 36.9451 39.0668 39.4236 39.8689 40.0753 40.3684 40.7026 + + k = 0.5454-0.5454 0.0000 ( 2790 PWs) bands (ev): + + -48.9849 -48.9626 -25.5790 -25.5090 -25.4092 -25.3851 -25.2692 -25.2165 + -9.4374 -8.9791 -8.8787 -8.7228 2.3556 2.6380 2.8478 3.5847 + 3.7430 3.8143 4.2792 4.3118 4.9211 5.8992 6.6723 7.0614 + 10.1629 10.5296 10.5323 10.9092 11.6351 11.8475 13.1817 13.9257 + 14.1825 14.5746 17.9188 19.1189 19.2973 20.6525 22.4659 22.7848 + 23.3168 24.9281 25.3447 25.7532 28.5836 28.9522 29.3358 29.4997 + 30.4514 31.7600 32.6031 33.1933 34.2351 34.6465 34.9367 35.1120 + 35.9889 36.8845 39.0623 39.3909 39.8360 40.0510 40.4010 40.7803 + + k = 0.5527-0.5527 0.0000 ( 2790 PWs) bands (ev): + + -48.9844 -48.9630 -25.5784 -25.5112 -25.4097 -25.3864 -25.2683 -25.2174 + -9.4193 -8.9775 -8.8716 -8.7213 2.3598 2.6399 2.8421 3.5502 + 3.7130 3.7853 4.2720 4.3356 4.9016 5.8653 6.6927 7.0675 + 10.1714 10.5263 10.5501 10.9126 11.6591 11.8613 13.1976 13.9178 + 14.1952 14.5830 17.9844 19.0970 19.2758 20.6302 22.5056 22.7701 + 23.3091 24.9335 25.3063 25.7341 28.5543 28.9279 29.4336 29.4872 + 30.4361 31.7820 32.6111 33.2491 34.2194 34.7388 34.9093 35.2090 + 35.9685 36.8241 39.0607 39.3449 39.8070 40.0297 40.4306 40.6795 + + k = 0.5600-0.5600 0.0000 ( 2782 PWs) bands (ev): + + -48.9840 -48.9633 -25.5777 -25.5134 -25.4101 -25.3878 -25.2673 -25.2183 + -9.4013 -8.9763 -8.8646 -8.7201 2.3649 2.6425 2.8365 3.5161 + 3.6839 3.7556 4.2670 4.3599 4.8820 5.8312 6.7128 7.0731 + 10.1800 10.5229 10.5678 10.9158 11.6823 11.8746 13.2136 13.9094 + 14.2080 14.5903 18.0500 19.0763 19.2542 20.6051 22.5477 22.7585 + 23.3014 24.9389 25.2659 25.7138 28.5269 28.9038 29.4773 29.5303 + 30.4200 31.8020 32.6200 33.3049 34.1951 34.8320 34.8887 35.3072 + 35.9490 36.7642 39.0620 39.2879 39.7821 40.0119 40.4572 40.5646 + + k = 0.5672-0.5672 0.0000 ( 2782 PWs) bands (ev): + + -48.9835 -48.9637 -25.5770 -25.5156 -25.4104 -25.3891 -25.2664 -25.2192 + -9.3836 -8.9756 -8.8576 -8.7190 2.3707 2.6457 2.8310 3.4825 + 3.6556 3.7255 4.2638 4.3847 4.8623 5.7968 6.7325 7.0782 + 10.1888 10.5193 10.5853 10.9187 11.7048 11.8873 13.2298 13.9005 + 14.2207 14.5965 18.1155 19.0566 19.2324 20.5774 22.5920 22.7500 + 23.2935 24.9445 25.2235 25.6924 28.5016 28.8799 29.4699 29.6258 + 30.4032 31.8197 32.6298 33.3606 34.1633 34.8735 34.9258 35.4064 + 35.9306 36.7050 39.0660 39.2222 39.7607 39.9973 40.4499 40.4808 + + k = 0.5745-0.5745 0.0000 ( 2784 PWs) bands (ev): + + -48.9830 -48.9641 -25.5763 -25.5177 -25.4108 -25.3904 -25.2654 -25.2202 + -9.3661 -8.9753 -8.8509 -8.7181 2.3772 2.6496 2.8255 3.4494 + 3.6281 3.6951 4.2624 4.4100 4.8426 5.7622 6.7518 7.0828 + 10.1976 10.5155 10.6027 10.9213 11.7265 11.8995 13.2461 13.8911 + 14.2334 14.6016 18.1809 19.0379 19.2106 20.5469 22.6383 22.7444 + 23.2855 24.9502 25.1791 25.6699 28.4784 28.8563 29.4650 29.7198 + 30.3860 31.8350 32.6406 33.4162 34.1252 34.8626 35.0202 35.5067 + 35.9135 36.6465 39.0726 39.1497 39.7427 39.9853 40.3358 40.5013 + + k = 0.5818-0.5818 0.0000 ( 2784 PWs) bands (ev): + + -48.9825 -48.9645 -25.5756 -25.5198 -25.4111 -25.3917 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38.9903 39.0933 39.7124 39.9663 40.1136 40.5328 + + k = 0.5963-0.5963 0.0000 ( 2790 PWs) bands (ev): + + -48.9816 -48.9653 -25.5741 -25.5239 -25.4116 -25.3941 -25.2624 -25.2231 + -9.3152 -8.9769 -8.8312 -8.7164 2.4013 2.6653 2.8090 3.3531 + 3.5512 3.6049 4.2668 4.4887 4.7833 5.6576 6.8074 7.0936 + 10.2248 10.5030 10.6535 10.9270 11.7869 11.9324 13.2958 13.8600 + 14.2719 14.6105 18.3761 18.9886 19.1465 20.4408 22.7439 22.7886 + 23.2603 24.9684 25.0341 25.5975 28.4222 28.7869 29.4646 29.9860 + 30.3383 31.8653 32.6792 33.5812 33.9869 34.8413 35.3024 35.8136 + 35.8747 36.4776 38.9057 39.1071 39.6950 39.9581 40.0106 40.5437 + + k = 0.6036-0.6036 0.0000 ( 2790 PWs) bands (ev): + + -48.9811 -48.9657 -25.5733 -25.5259 -25.4118 -25.3952 -25.2614 -25.2241 + -9.2987 -8.9783 -8.8249 -8.7162 2.4107 2.6719 2.8033 3.3221 + 3.5274 3.5758 4.2708 4.5159 4.7636 5.6226 6.8250 7.0962 + 10.2340 10.4984 10.6698 10.9282 11.8055 11.9421 13.3127 13.8487 + 14.2848 14.6114 18.4409 18.9743 19.1259 20.4009 22.7487 22.8421 + 23.2513 24.9749 24.9821 25.5720 28.4079 28.7644 29.4691 30.0626 + 30.3306 31.8697 32.6943 33.6355 33.9364 34.8347 35.3937 35.8685 + 35.9177 36.4239 38.8186 39.1231 39.6667 39.9223 39.9502 40.5513 + + k = 0.6109-0.6109 0.0000 ( 2790 PWs) bands (ev): + + -48.9806 -48.9661 -25.5725 -25.5279 -25.4119 -25.3964 -25.2604 -25.2251 + -9.2826 -8.9802 -8.8188 -8.7162 2.4208 2.6792 2.7975 3.2917 + 3.5046 3.5474 4.2758 4.5434 4.7440 5.5874 6.8423 7.0981 + 10.2432 10.4936 10.6858 10.9290 11.8233 11.9511 13.3296 13.8370 + 14.2978 14.6113 18.5055 18.9611 19.1058 20.3589 22.7557 22.8971 + 23.2419 24.9283 24.9817 25.5462 28.3957 28.7421 29.4757 30.1221 + 30.3377 31.8710 32.7104 33.6892 33.8848 34.8272 35.4809 35.8684 + 36.0228 36.3717 38.7298 39.1412 39.6144 39.8618 39.9421 40.5556 + + k = 0.6181-0.6181 0.0000 ( 2792 PWs) bands (ev): + + -48.9801 -48.9665 -25.5716 -25.5299 -25.4121 -25.3975 -25.2593 -25.2262 + -9.2668 -8.9826 -8.8128 -8.7164 2.4316 2.6872 2.7916 3.2619 + 3.4828 3.5200 4.2818 4.5714 4.7244 5.5523 6.8590 7.0995 + 10.2525 10.4885 10.7014 10.9294 11.8403 11.9594 13.3466 13.8249 + 14.3108 14.6103 18.5699 18.9489 19.0862 20.3150 22.7647 22.9536 + 23.2321 24.8728 24.9888 25.5201 28.3857 28.7202 29.4843 30.1528 + 30.3716 31.8691 32.7277 33.7425 33.8327 34.8182 35.5598 35.8786 + 36.1287 36.3211 38.6395 39.1613 39.5332 39.8338 39.9334 40.5566 + + k = 0.6254-0.6254 0.0000 ( 2796 PWs) bands (ev): + + -48.9797 -48.9669 -25.5707 -25.5318 -25.4121 -25.3985 -25.2583 -25.2272 + -9.2514 -8.9854 -8.8070 -8.7168 2.4430 2.6960 2.7853 3.2327 + 3.4620 3.4937 4.2886 4.5998 4.7050 5.5171 6.8753 7.1003 + 10.2618 10.4833 10.7166 10.9294 11.8564 11.9670 13.3637 13.8123 + 14.3239 14.6083 18.6342 18.9379 19.0674 20.2693 22.7755 23.0114 + 23.2219 24.8158 24.9963 25.4938 28.3778 28.6985 29.4949 30.1559 + 30.4308 31.8639 32.7462 33.7806 33.7952 34.8075 35.6242 35.9053 + 36.2355 36.2723 38.5479 39.1833 39.4334 39.8279 39.9239 40.5543 + + k = 0.6327-0.6327 0.0000 ( 2792 PWs) bands (ev): + + 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33.6773 33.8988 34.7801 35.6939 36.0238 + 36.1803 36.4515 38.3620 39.2114 39.2324 39.8484 39.9012 40.5398 + + k = 0.6472-0.6472 0.0000 ( 2790 PWs) bands (ev): + + -48.9782 -48.9682 -25.5678 -25.5373 -25.4122 -25.4015 -25.2550 -25.2304 + -9.2070 -8.9967 -8.7904 -8.7191 2.4806 2.7264 2.7644 3.1490 + 3.4062 3.4228 4.3142 4.6475 4.6874 5.4117 6.9212 7.0990 + 10.2897 10.4662 10.7596 10.9266 11.8998 11.9856 13.4154 13.7725 + 14.3632 14.5969 18.8256 18.9112 19.0153 20.1228 22.8167 23.1880 + 23.1921 24.6364 25.0216 25.4151 28.3662 28.6358 29.5376 30.1018 + 30.6589 31.8277 32.8089 33.6265 33.9495 34.7633 35.7076 36.1070 + 36.1373 36.5607 38.2678 39.0961 39.2593 39.8676 39.8875 40.5277 + + k = 0.6545-0.6545 0.0000 ( 2790 PWs) bands (ev): + + -48.9777 -48.9686 -25.5668 -25.5391 -25.4121 -25.4024 -25.2539 -25.2315 + -9.1930 -9.0014 -8.7852 -8.7203 2.4941 2.7380 2.7565 3.1224 + 3.3899 3.4022 4.3242 4.6287 4.7173 5.3767 6.9354 7.0974 + 10.2989 10.4600 10.7730 10.9247 11.9126 11.9903 13.4326 13.7585 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-8.7232 2.5224 2.7388 2.7634 3.0711 + 3.3611 3.3666 4.3461 4.5918 4.7783 5.3071 6.9623 7.0923 + 10.3173 10.4470 10.7982 10.9195 11.9357 11.9974 13.4672 13.7295 + 14.4025 14.5784 18.8943 18.9711 19.0149 19.9648 22.8675 23.1489 + 23.3816 24.4466 25.0521 25.3392 28.3706 28.5766 29.5946 30.0230 + 30.8911 31.7594 32.8829 33.4794 34.0968 34.6998 35.7261 36.0210 + 36.3909 36.8927 37.9813 38.7445 39.3480 39.8350 39.9462 40.4731 + + k = 0.6763-0.6763 0.0000 ( 2812 PWs) bands (ev): + + -48.9763 -48.9699 -25.5636 -25.5441 -25.4117 -25.4048 -25.2506 -25.2348 + -9.1531 -9.0184 -8.7706 -8.7250 2.5370 2.7290 2.7772 3.0466 + 3.3486 3.3516 4.3580 4.5737 4.8093 5.2724 6.9749 7.0888 + 10.3264 10.4402 10.8100 10.9161 11.9459 11.9998 13.4845 13.7146 + 14.4155 14.5708 18.8909 18.9583 19.0775 19.9101 22.8857 23.1346 + 23.4464 24.3816 25.0636 25.3150 28.3753 28.5579 29.6162 29.9950 + 30.9655 31.7293 32.9101 33.4324 34.1441 34.6744 35.7314 35.9866 + 36.4900 37.0047 37.8846 38.6266 39.3797 39.8135 39.9775 40.4494 + + k = 0.6836-0.6836 0.0000 ( 2812 PWs) bands (ev): + + -48.9759 -48.9704 -25.5624 -25.5458 -25.4115 -25.4056 -25.2495 -25.2359 + -9.1406 -9.0251 -8.7661 -8.7270 2.5519 2.7185 2.7917 3.0227 + 3.3376 3.3387 4.3704 4.5559 4.8406 5.2379 6.9869 7.0847 + 10.3354 10.4332 10.8212 10.9122 11.9553 12.0014 13.5017 13.6994 + 14.4284 14.5625 18.8886 18.9464 19.1397 19.8545 22.9044 23.1197 + 23.5118 24.3159 25.0758 25.2914 28.3815 28.5396 29.6391 29.9666 + 31.0379 31.6957 32.9387 33.3867 34.1905 34.6470 35.7377 35.9546 + 36.5901 37.1174 37.7874 38.5088 39.4123 39.7899 40.0106 40.4231 + + k = 0.6909-0.6909 0.0000 ( 2808 PWs) bands (ev): + + -48.9754 -48.9708 -25.5612 -25.5474 -25.4112 -25.4063 -25.2484 -25.2371 + -9.1286 -9.0322 -8.7618 -8.7291 2.5670 2.7073 2.8070 2.9995 + 3.3278 3.3280 4.3834 4.5384 4.8722 5.2035 6.9984 7.0799 + 10.3443 10.4260 10.8319 10.9077 11.9638 12.0021 13.5189 13.6839 + 14.4411 14.5536 18.8874 18.9357 19.2017 19.7980 22.9234 23.1041 + 23.5778 24.2497 25.0889 25.2686 28.3890 28.5220 29.6630 29.9379 + 31.1082 31.6585 32.9686 33.3421 34.2358 34.6176 35.7453 35.9248 + 36.6906 37.2307 37.6897 38.3910 39.4454 39.7645 40.0452 40.3946 + + k = 0.6981-0.6981 0.0000 ( 2808 PWs) bands (ev): + + -48.9749 -48.9713 -25.5600 -25.5489 -25.4109 -25.4070 -25.2472 -25.2382 + -9.1169 -9.0397 -8.7576 -8.7315 2.5821 2.6953 2.8229 2.9770 + 3.3190 3.3199 4.3970 4.5211 4.9042 5.1694 7.0093 7.0746 + 10.3531 10.4186 10.8421 10.9027 11.9715 12.0021 13.5360 13.6682 + 14.4537 14.5442 18.8872 18.9259 19.2633 19.7409 22.9425 23.0880 + 23.6443 24.1829 25.1028 25.2466 28.3978 28.5050 29.6879 29.9091 + 31.1761 31.6178 32.9999 33.2988 34.2801 34.5865 35.7544 35.8972 + 36.7914 37.3447 37.5915 38.2734 39.4791 39.7372 40.0808 40.3641 + + k = 0.7054-0.7054 0.0000 ( 2808 PWs) bands (ev): + + -48.9745 -48.9717 -25.5587 -25.5504 -25.4105 -25.4076 -25.2461 -25.2393 + -9.1057 -9.0478 -8.7537 -8.7341 2.5972 2.6828 2.8397 2.9552 + 3.3123 3.3134 4.4110 4.5043 4.9364 5.1354 7.0196 7.0686 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35.8092 + 37.1940 37.1940 37.8056 37.8056 39.6137 39.6137 40.2271 40.2271 + + k = 0.7197-0.7347 0.0000 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0749 -9.0749 -8.7432 -8.7431 2.6400 2.6400 2.8964 2.8964 + 3.3050 3.3050 4.4551 4.4551 5.0357 5.0357 7.0467 7.0467 + 10.3870 10.3870 10.8767 10.8767 11.9931 11.9931 13.6027 13.6027 + 14.5021 14.5021 18.8971 18.8971 19.5065 19.5065 23.0170 23.0170 + 23.9153 23.9153 25.1676 25.1676 28.4414 28.4414 29.7976 29.7976 + 31.4212 31.4212 33.1357 33.1357 34.4442 34.4442 35.8108 35.8108 + 37.1882 37.1882 37.8139 37.8139 39.6131 39.6131 40.2264 40.2264 + + k = 0.7122-0.7422 0.0000 ( 2804 PWs) bands (ev): + + -48.9731 -48.9731 -25.5546 -25.5546 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0755 -9.0755 -8.7436 -8.7436 2.6350 2.6350 2.9030 2.9030 + 3.3069 3.3069 4.4530 4.4530 5.0384 5.0384 7.0462 7.0462 + 10.3866 10.3866 10.8759 10.8759 11.9916 11.9916 13.6009 13.6009 + 14.5031 14.5031 18.8949 18.8949 19.5081 19.5081 23.0141 23.0141 + 23.9209 23.9209 25.1683 25.1683 28.4331 28.4331 29.8055 29.8055 + 31.4208 31.4208 33.1271 33.1271 34.4422 34.4422 35.8154 35.8154 + 37.1719 37.1719 37.8379 37.8379 39.6110 39.6110 40.2240 40.2240 + + k = 0.7047-0.7497 0.0000 ( 2804 PWs) bands (ev): + + -48.9731 -48.9731 -25.5545 -25.5545 -25.4091 -25.4091 -25.2428 -25.2428 + -9.0766 -9.0766 -8.7443 -8.7443 2.6274 2.6274 2.9133 2.9133 + 3.3102 3.3102 4.4497 4.4497 5.0428 5.0428 7.0454 7.0454 + 10.3860 10.3860 10.8746 10.8746 11.9891 11.9891 13.5978 13.5978 + 14.5048 14.5048 18.8913 18.8913 19.5108 19.5108 23.0093 23.0093 + 23.9302 23.9302 25.1696 25.1696 28.4195 28.4195 29.8184 29.8184 + 31.4202 31.4202 33.1130 33.1130 34.4389 34.4389 35.8228 35.8228 + 37.1476 37.1476 37.8751 37.8751 39.6072 39.6072 40.2202 40.2202 + + k = 0.6972-0.7572 0.0000 ( 2802 PWs) bands (ev): + + -48.9731 -48.9731 -25.5543 -25.5543 -25.4089 -25.4089 -25.2428 -25.2428 + -9.0781 -9.0781 -8.7453 -8.7453 2.6177 2.6177 2.9269 2.9269 + 3.3148 3.3148 4.4451 4.4451 5.0489 5.0489 7.0442 7.0442 + 10.3852 10.3852 10.8728 10.8728 11.9856 11.9856 13.5936 13.5936 + 14.5071 14.5071 18.8863 18.8863 19.5145 19.5145 23.0029 23.0029 + 23.9429 23.9429 25.1714 25.1714 28.4010 28.4010 29.8360 29.8360 + 31.4193 31.4193 33.0935 33.0935 34.4343 34.4343 35.8327 35.8327 + 37.1181 37.1181 37.9227 37.9227 39.6016 39.6016 40.2152 40.2152 + + k = 0.6897-0.7647 0.0000 ( 2802 PWs) bands (ev): + + -48.9731 -48.9731 -25.5541 -25.5541 -25.4088 -25.4088 -25.2429 -25.2429 + -9.0800 -9.0800 -8.7466 -8.7466 2.6065 2.6065 2.9429 2.9429 + 3.3208 3.3208 4.4394 4.4394 5.0566 5.0566 7.0428 7.0428 + 10.3841 10.3841 10.8705 10.8705 11.9812 11.9812 13.5883 13.5883 + 14.5100 14.5100 18.8799 18.8799 19.5193 19.5193 22.9950 22.9950 + 23.9588 23.9588 25.1738 25.1738 28.3780 28.3780 29.8576 29.8576 + 31.4183 31.4183 33.0691 33.0691 34.4284 34.4284 35.8448 35.8448 + 37.0861 37.0861 37.9784 37.9784 39.5937 39.5937 40.2091 40.2091 + + k = 0.6822-0.7722 0.0000 ( 2802 PWs) bands (ev): + + -48.9731 -48.9731 -25.5538 -25.5538 -25.4086 -25.4085 -25.2430 -25.2430 + -9.0823 -9.0823 -8.7482 -8.7482 2.5943 2.5943 2.9608 2.9608 + 3.3281 3.3281 4.4326 4.4326 5.0657 5.0657 7.0410 7.0410 + 10.3828 10.3828 10.8677 10.8677 11.9758 11.9758 13.5819 13.5819 + 14.5134 14.5134 18.8720 18.8720 19.5251 19.5251 22.9860 22.9860 + 23.9776 23.9776 25.1767 25.1767 28.3509 28.3509 29.8827 29.8827 + 31.4170 31.4170 33.0400 33.0400 34.4212 34.4212 35.8584 35.8584 + 37.0535 37.0535 38.0401 38.0401 39.5830 39.5830 40.2024 40.2024 + + k = 0.6747-0.7797 0.0000 ( 2802 PWs) bands (ev): + + -48.9731 -48.9731 -25.5534 -25.5534 -25.4083 -25.4083 -25.2430 -25.2430 + -9.0850 -9.0850 -8.7500 -8.7500 2.5816 2.5816 2.9802 2.9802 + 3.3370 3.3370 4.4248 4.4248 5.0763 5.0763 7.0389 7.0389 + 10.3813 10.3813 10.8644 10.8644 11.9694 11.9694 13.5745 13.5745 + 14.5172 14.5172 18.8628 18.8628 19.5320 19.5320 22.9761 22.9761 + 23.9990 23.9990 25.1801 25.1801 28.3203 28.3203 29.9108 29.9108 + 31.4155 31.4155 33.0068 33.0068 34.4128 34.4128 35.8729 35.8729 + 37.0221 37.0221 38.1065 38.1065 39.5689 39.5689 40.1956 40.1956 + + k = 0.6672-0.7872 0.0000 ( 2798 PWs) bands (ev): + + -48.9732 -48.9732 -25.5530 -25.5530 -25.4080 -25.4080 -25.2432 -25.2432 + -9.0882 -9.0882 -8.7521 -8.7521 2.5686 2.5686 3.0007 3.0007 + 3.3473 3.3473 4.4162 4.4162 5.0881 5.0881 7.0365 7.0365 + 10.3795 10.3795 10.8606 10.8607 11.9620 11.9620 13.5662 13.5662 + 14.5214 14.5214 18.8521 18.8521 19.5399 19.5399 22.9655 22.9655 + 24.0227 24.0227 25.1843 25.1843 28.2867 28.2867 29.9411 29.9411 + 31.4139 31.4139 32.9698 32.9698 34.4031 34.4031 35.8876 35.8876 + 36.9932 36.9932 38.1765 38.1765 39.5508 39.5508 40.1891 40.1891 + + k = 0.6597-0.7947 0.0000 ( 2794 PWs) bands (ev): + + -48.9732 -48.9732 -25.5525 -25.5525 -25.4077 -25.4077 -25.2433 -25.2433 + -9.0917 -9.0917 -8.7545 -8.7545 2.5557 2.5557 3.0219 3.0219 + 3.3593 3.3593 4.4068 4.4068 5.1011 5.1011 7.0338 7.0338 + 10.3775 10.3775 10.8564 10.8564 11.9537 11.9537 13.5570 13.5570 + 14.5259 14.5259 18.8401 18.8401 19.5489 19.5489 22.9545 22.9545 + 24.0483 24.0483 25.1890 25.1890 28.2504 28.2504 29.9730 29.9730 + 31.4121 31.4121 32.9298 32.9298 34.3922 34.3922 35.9018 35.9018 + 36.9678 36.9678 38.2492 38.2492 39.5282 39.5282 40.1836 40.1836 + + k = 0.6522-0.8022 0.0000 ( 2794 PWs) bands (ev): + + -48.9732 -48.9732 -25.5520 -25.5520 -25.4073 -25.4073 -25.2434 -25.2434 + -9.0957 -9.0957 -8.7572 -8.7572 2.5429 2.5429 3.0435 3.0435 + 3.3729 3.3729 4.3969 4.3969 5.1151 5.1151 7.0307 7.0307 + 10.3753 10.3753 10.8517 10.8517 11.9445 11.9445 13.5470 13.5470 + 14.5306 14.5306 18.8267 18.8267 19.5589 19.5589 22.9433 22.9433 + 24.0757 24.0757 25.1945 25.1945 28.2119 28.2119 30.0059 30.0059 + 31.4103 31.4103 32.8871 32.8871 34.3802 34.3802 35.9148 35.9148 + 36.9468 36.9468 38.3240 38.3240 39.5006 39.5006 40.1796 40.1796 + + k = 0.6447-0.8097 0.0000 ( 2794 PWs) bands (ev): + + -48.9732 -48.9732 -25.5514 -25.5514 -25.4069 -25.4069 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38.4772 38.4772 39.4300 39.4300 40.1779 40.1779 + + k = 0.6297-0.8248 0.0000 ( 2802 PWs) bands (ev): + + -48.9733 -48.9733 -25.5501 -25.5501 -25.4060 -25.4060 -25.2439 -25.2439 + -9.1100 -9.1100 -8.7668 -8.7668 2.5070 2.5070 3.1091 3.1091 + 3.4242 3.4242 4.3642 4.3642 5.1625 5.1625 7.0197 7.0197 + 10.3671 10.3671 10.8351 10.8351 11.9111 11.9111 13.5131 13.5131 + 14.5452 14.5452 18.7783 18.7783 19.5948 19.5948 22.9113 22.9113 + 24.1651 24.1651 25.2155 25.2155 28.0866 28.0866 30.1042 30.1042 + 31.4047 31.4047 32.7490 32.7490 34.3373 34.3373 35.9391 35.9391 + 36.9169 36.9169 38.5544 38.5544 39.3874 39.3874 40.1810 40.1810 + + k = 0.6222-0.8323 0.0000 ( 2806 PWs) bands (ev): + + -48.9733 -48.9733 -25.5494 -25.5494 -25.4055 -25.4055 -25.2441 -25.2441 + -9.1156 -9.1156 -8.7704 -8.7704 2.4961 2.4961 3.1307 3.1307 + 3.4449 3.4449 4.3526 4.3526 5.1798 5.1798 7.0155 7.0155 + 10.3640 10.3640 10.8288 10.8288 11.8982 11.8982 13.5007 13.5007 + 14.5499 14.5499 18.7595 18.7595 19.6088 19.6088 22.9017 22.9017 + 24.1965 24.1965 25.2242 25.2242 28.0425 28.0425 30.1348 30.1348 + 31.4031 31.4031 32.7016 32.7016 34.3210 34.3210 35.9407 35.9407 + 36.9192 36.9192 38.6306 38.6306 39.3411 39.3411 40.1869 40.1869 + + k = 0.6147-0.8398 0.0000 ( 2810 PWs) bands (ev): + + -48.9733 -48.9733 -25.5486 -25.5486 -25.4050 -25.4050 -25.2443 -25.2443 + -9.1216 -9.1216 -8.7743 -8.7743 2.4859 2.4859 3.1520 3.1520 + 3.4674 3.4674 4.3409 4.3409 5.1977 5.1977 7.0109 7.0109 + 10.3606 10.3606 10.8221 10.8221 11.8844 11.8844 13.4879 13.4879 + 14.5543 14.5544 18.7394 18.7394 19.6238 19.6238 22.8928 22.8928 + 24.2282 24.2282 25.2338 25.2338 27.9976 27.9976 30.1631 30.1631 + 31.4019 31.4019 32.6545 32.6545 34.3037 34.3037 35.9385 35.9385 + 36.9278 36.9278 38.7044 38.7044 39.2927 39.2927 40.1957 40.1957 + + k = 0.6044-0.8398 0.0000 ( 2802 PWs) bands (ev): + + -48.9737 -48.9731 -25.5491 -25.5471 -25.4049 -25.4042 -25.2452 -25.2437 + -9.1338 -9.1181 -8.7779 -8.7765 2.4742 2.4845 3.1636 3.1681 + 3.4704 3.4992 4.3228 4.3431 5.1881 5.2324 7.0023 7.0125 + 10.3536 10.3626 10.8118 10.8227 11.8714 11.8772 13.4693 13.4887 + 14.5515 14.5627 18.7210 18.7293 19.5940 19.6753 22.8792 22.8942 + 24.2182 24.2827 25.2263 25.2560 27.9567 27.9770 30.1754 30.1861 + 31.3605 31.4408 32.6070 32.6394 34.2728 34.3099 35.8878 35.9810 + 36.9117 36.9630 38.6824 38.8203 39.2217 39.2993 40.1932 40.2153 + + k = 0.5942-0.8398 0.0000 ( 2800 PWs) bands (ev): + + -48.9740 -48.9728 -25.5495 -25.5454 -25.4049 -25.4034 -25.2461 -25.2431 + -9.1465 -9.1149 -8.7813 -8.7791 2.4639 2.4830 3.1756 3.1813 + 3.4739 3.5356 4.3051 4.3452 5.1789 5.2672 6.9934 7.0135 + 10.3467 10.3641 10.8013 10.8231 11.8577 11.8693 13.4509 13.4889 + 14.5486 14.5701 18.7022 18.7191 19.5647 19.7270 22.8630 22.8969 + 24.2104 24.3368 25.2194 25.2794 27.9157 27.9571 30.1888 30.2041 + 31.3190 31.4784 32.5626 32.6241 34.2427 34.3150 35.8311 36.0243 + 36.9044 36.9951 38.6586 38.9271 39.1524 39.3103 40.1972 40.2351 + + k = 0.5839-0.8398 0.0000 ( 2800 PWs) bands (ev): + + 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32.5928 34.1856 34.3221 35.7045 36.1119 + 36.9101 37.0503 38.5987 39.0278 39.0925 39.3598 40.2312 40.2749 + + k = 0.5635-0.8398 0.0000 ( 2796 PWs) bands (ev): + + -48.9750 -48.9719 -25.5506 -25.5403 -25.4046 -25.4007 -25.2487 -25.2414 + -9.1874 -9.1065 -8.7913 -8.7896 2.4413 2.4783 3.2091 3.2128 + 3.4886 3.6659 4.2549 4.3513 5.1544 5.3720 6.9644 7.0124 + 10.3259 10.3652 10.7696 10.8228 11.8126 11.8417 13.3969 13.4874 + 14.5394 14.5856 18.6437 18.6880 19.4811 19.8835 22.8001 22.9133 + 24.1978 24.4955 25.2028 25.3564 27.7925 27.9026 30.2194 30.2347 + 31.2006 31.5826 32.4489 32.5772 34.1588 34.3245 35.6369 36.1551 + 36.9204 37.0737 38.5587 38.9774 39.1411 39.4044 40.2650 40.2949 + + k = 0.5532-0.8398 0.0000 ( 2794 PWs) bands (ev): + + -48.9754 -48.9717 -25.5509 -25.5386 -25.4044 -25.3997 -25.2496 -25.2409 + -9.2019 -9.1040 -8.7944 -8.7940 2.4365 2.4766 3.2158 3.2252 + 3.4952 3.7148 4.2394 4.3531 5.1471 5.4068 6.9540 7.0106 + 10.3191 10.3644 10.7592 10.8223 11.7964 11.8314 13.3795 13.4862 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-8.8005 2.4313 2.4732 3.2271 3.2490 + 3.5118 3.8178 4.2105 4.3567 5.1339 5.4761 6.9321 7.0047 + 10.3058 10.3606 10.7393 10.8210 11.7624 11.8090 13.3455 13.4827 + 14.5292 14.5897 18.5819 18.6553 19.4050 20.0424 22.7193 22.9423 + 24.1979 24.6459 25.1943 25.4422 27.6700 27.8584 30.1603 30.2879 + 31.1053 31.6731 32.3649 32.5318 34.0871 34.3297 35.4284 36.2764 + 36.9668 37.1295 38.3891 38.8908 39.1875 39.5631 40.3545 40.4488 + + k = 0.5225-0.8398 0.0000 ( 2793 PWs) bands (ev): + + -48.9764 -48.9709 -25.5517 -25.5331 -25.4037 -25.3966 -25.2522 -25.2394 + -9.2477 -9.0977 -8.8095 -8.8035 2.4309 2.4715 3.2321 3.2601 + 3.5219 3.8711 4.1977 4.3585 5.1279 5.5104 6.9205 7.0005 + 10.2993 10.3577 10.7299 10.8202 11.7448 11.7971 13.3289 13.4806 + 14.5254 14.5882 18.5606 18.6440 19.3815 20.0959 22.6894 22.9547 + 24.1999 24.6930 25.1940 25.4724 27.6297 27.8465 30.1225 30.3068 + 31.0804 31.7000 32.3430 32.5175 34.0665 34.3312 35.3593 36.3120 + 36.9838 37.1448 38.3205 38.8811 39.1863 39.6084 40.3742 40.5360 + + k = 0.5122-0.8398 0.0000 ( 2797 PWs) bands (ev): + + -48.9767 -48.9707 -25.5519 -25.5312 -25.4034 -25.3954 -25.2530 -25.2389 + -9.2636 -9.0959 -8.8155 -8.8063 2.4318 2.4697 3.2369 3.2706 + 3.5335 3.9248 4.1863 4.3601 5.1224 5.5443 6.9086 6.9956 + 10.2930 10.3540 10.7210 10.8193 11.7268 11.7848 13.3127 13.4781 + 14.5215 14.5851 18.5390 18.6323 19.3590 20.1497 22.6583 22.9685 + 24.2025 24.7380 25.1955 25.5031 27.5898 27.8362 30.0761 30.3262 + 31.0585 31.7251 32.3237 32.5038 34.0476 34.3329 35.2914 36.3442 + 37.0000 37.1593 38.2494 38.8785 39.1800 39.6494 40.3938 40.6329 + + k = 0.5020-0.8398 0.0000 ( 2797 PWs) bands (ev): + + -48.9770 -48.9704 -25.5521 -25.5293 -25.4031 -25.3943 -25.2538 -25.2385 + -9.2799 -9.0943 -8.8218 -8.8091 2.4342 2.4680 3.2414 3.2803 + 3.5465 3.9778 4.1775 4.3617 5.1173 5.5779 6.8964 6.9897 + 10.2868 10.3496 10.7128 10.8183 11.7085 11.7721 13.2967 13.4754 + 14.5174 14.5805 18.5170 18.6204 19.3375 20.2038 22.6262 22.9836 + 24.2058 24.7802 25.1993 25.5343 27.5503 27.8276 30.0218 30.3460 + 31.0392 31.7484 32.3068 32.4909 34.0306 34.3349 35.2250 36.3724 + 37.0144 37.1736 38.1779 38.8819 39.1691 39.6878 40.4131 40.7371 + + k = 0.4917-0.8398 0.0000 ( 2795 PWs) bands (ev): + + -48.9773 -48.9702 -25.5523 -25.5274 -25.4028 -25.3931 -25.2546 -25.2381 + -9.2963 -9.0927 -8.8285 -8.8118 2.4380 2.4662 3.2458 3.2891 + 3.5610 4.0276 4.1737 4.3632 5.1126 5.6110 6.8837 6.9830 + 10.2809 10.3446 10.7051 10.8173 11.6900 11.7590 13.2810 13.4725 + 14.5131 14.5742 18.4947 18.6081 19.3172 20.2583 22.5934 23.0000 + 24.2095 24.8191 25.2058 25.5657 27.5113 27.8209 29.9604 30.3660 + 31.0219 31.7700 32.2918 32.4789 34.0153 34.3373 35.1606 36.3961 + 37.0258 37.1882 38.1081 38.8903 39.1539 39.7252 40.4323 40.8462 + + k = 0.4815-0.8398 0.0000 ( 2793 PWs) bands (ev): + + -48.9777 -48.9699 -25.5525 -25.5254 -25.4024 -25.3919 -25.2554 -25.2377 + -9.3130 -9.0914 -8.8356 -8.8144 2.4432 2.4644 3.2501 3.2972 + 3.5770 4.0674 4.1814 4.3647 5.1084 5.6437 6.8707 6.9754 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36.4392 + 37.0170 37.2569 37.8800 38.9630 39.0567 39.8857 40.5074 41.2909 + + k = 0.4405-0.8398 0.0000 ( 2787 PWs) bands (ev): + + -48.9789 -48.9690 -25.5531 -25.5175 -25.4006 -25.3867 -25.2585 -25.2364 + -9.3814 -9.0871 -8.8667 -8.8242 2.4574 2.4774 3.2664 3.3212 + 3.6548 4.0829 4.3690 4.3699 5.0967 5.7677 6.8148 6.9356 + 10.2549 10.3114 10.6773 10.8123 11.5961 11.6892 13.2057 13.4550 + 14.4883 14.5172 18.3789 18.5410 19.2325 20.5358 22.4226 23.1008 + 24.2314 24.9429 25.2962 25.7212 27.3289 27.8187 29.5777 30.4655 + 30.9469 31.8495 32.2318 32.4365 33.9630 34.3594 34.8795 36.4369 + 36.9956 37.2769 37.8431 38.9894 39.0256 39.9309 40.5258 41.3902 + + k = 0.4303-0.8398 0.0000 ( 2788 PWs) bands (ev): + + -48.9792 -48.9688 -25.5533 -25.5156 -25.4001 -25.3853 -25.2593 -25.2361 + -9.3988 -9.0863 -8.8752 -8.8265 2.4557 2.4892 3.2703 3.3254 + 3.6773 4.0766 4.3712 4.4287 5.0952 5.7967 6.7999 6.9232 + 10.2507 10.3038 10.6737 10.8114 11.5776 11.6746 13.1911 13.4511 + 14.4826 14.5006 18.3551 18.5264 19.2190 20.5925 22.3881 23.1245 + 24.2361 24.9529 25.3253 25.7508 27.2958 27.8252 29.4910 30.4844 + 30.9319 31.8599 32.2199 32.4322 33.9557 34.3664 34.8337 36.4298 + 36.9657 37.2976 37.8160 38.9928 39.0186 39.9783 40.5440 41.4648 + + k = 0.4200-0.8398 0.0000 ( 2790 PWs) bands (ev): + + -48.9796 -48.9686 -25.5534 -25.5136 -25.3995 -25.3840 -25.2600 -25.2358 + -9.4162 -9.0856 -8.8838 -8.8287 2.4540 2.5022 3.2741 3.3291 + 3.7008 4.0703 4.3723 4.4893 5.0944 5.8248 6.7847 6.9099 + 10.2469 10.2962 10.6707 10.8105 11.5593 11.6599 13.1765 13.4470 + 14.4767 14.4822 18.3311 18.5114 19.2066 20.6496 22.3537 23.1492 + 24.2408 24.9592 25.3564 25.7795 27.2642 27.8342 29.4023 30.5026 + 30.9164 31.8686 32.2071 32.4296 33.9485 34.3744 34.7921 36.4185 + 36.9278 37.3184 37.7981 38.9588 39.0503 40.0277 40.5621 41.4872 + + k = 0.4098-0.8398 0.0000 ( 2788 PWs) bands (ev): + + -48.9799 -48.9684 -25.5535 -25.5116 -25.3989 -25.3826 -25.2607 -25.2356 + -9.4336 -9.0851 -8.8926 -8.8308 2.4523 2.5165 3.2779 3.3323 + 3.7252 4.0644 4.3735 4.5501 5.0944 5.8519 6.7691 6.8955 + 10.2435 10.2886 10.6683 10.8096 11.5414 11.6452 13.1619 13.4427 + 14.4621 14.4705 18.3069 18.4961 19.1954 20.7070 22.3195 23.1750 + 24.2455 24.9625 25.3887 25.8073 27.2343 27.8457 29.3119 30.5201 + 30.9005 31.8756 32.1933 32.4285 33.9409 34.3833 34.7550 36.4033 + 36.8834 37.3389 37.7887 38.9243 39.0844 40.0791 40.5801 41.4664 + + k = 0.3995-0.8398 0.0000 ( 2789 PWs) bands (ev): + + -48.9802 -48.9682 -25.5537 -25.5097 -25.3983 -25.3812 -25.2614 -25.2354 + -9.4509 -9.0846 -8.9016 -8.8329 2.4506 2.5319 3.2815 3.3350 + 3.7504 4.0589 4.3747 4.6108 5.0954 5.8779 6.7532 6.8802 + 10.2406 10.2812 10.6663 10.8088 11.5238 11.6304 13.1474 13.4384 + 14.4403 14.4642 18.2827 18.4805 19.1852 20.7649 22.2857 23.2017 + 24.2501 24.9634 25.4212 25.8339 27.2063 27.8598 29.2202 30.5365 + 30.8842 31.8811 32.1783 32.4292 33.9324 34.3932 34.7225 36.3849 + 36.8339 37.3584 37.7865 38.8897 39.1207 40.1321 40.5981 41.4292 + + k = 0.3893-0.8398 0.0000 ( 2789 PWs) bands (ev): + + -48.9804 -48.9680 -25.5538 -25.5077 -25.3977 -25.3798 -25.2621 -25.2352 + -9.4683 -9.0843 -8.9107 -8.8350 2.4489 2.5484 3.2850 3.3374 + 3.7763 4.0539 4.3759 4.6709 5.0975 5.9028 6.7369 6.8639 + 10.2381 10.2742 10.6648 10.8080 11.5068 11.6156 13.1327 13.4341 + 14.4168 14.4576 18.2584 18.4646 19.1761 20.8232 22.2523 23.2293 + 24.2547 24.9624 25.4533 25.8594 27.1804 27.8766 29.1275 30.5519 + 30.8676 31.8852 32.1619 32.4317 33.9224 34.4041 34.6948 36.3637 + 36.7813 37.3764 37.7901 38.8556 39.1589 40.1867 40.6162 41.3859 + + k = 0.3790-0.8398 0.0000 ( 2789 PWs) bands (ev): + + -48.9807 -48.9678 -25.5539 -25.5058 -25.3970 -25.3783 -25.2627 -25.2350 + -9.4855 -9.0840 -8.9199 -8.8370 2.4472 2.5660 3.2883 3.3394 + 3.8028 4.0496 4.3771 4.7301 5.1011 5.9264 6.7203 6.8467 + 10.2362 10.2675 10.6636 10.8073 11.4904 11.6009 13.1180 13.4296 + 14.3916 14.4507 18.2340 18.4484 19.1680 20.8819 22.2193 23.2579 + 24.2593 24.9598 25.4843 25.8835 27.1567 27.8959 29.0341 30.5660 + 30.8506 31.8880 32.1441 32.4360 33.9105 34.4158 34.6716 36.3401 + 36.7272 37.3925 37.7984 38.8223 39.1988 40.2425 40.6343 41.3399 + + k = 0.3688-0.8398 0.0000 ( 2789 PWs) bands (ev): + + -48.9810 -48.9677 -25.5540 -25.5039 -25.3963 -25.3769 -25.2633 -25.2349 + -9.5027 -9.0839 -8.9291 -8.8389 2.4455 2.5847 3.2916 3.3412 + 3.8298 4.0459 4.3784 4.7876 5.1069 5.9488 6.7033 6.8285 + 10.2348 10.2613 10.6628 10.8065 11.4745 11.5862 13.1031 13.4251 + 14.3648 14.4437 18.2097 18.4320 19.1608 20.9411 22.1868 23.2872 + 24.2638 24.9559 25.5137 25.9062 27.1356 27.9177 28.9404 30.5787 + 30.8334 31.8896 32.1249 32.4422 33.8963 34.4284 34.6527 36.3147 + 36.6732 37.4060 37.8103 38.7904 39.2402 40.2995 40.6526 41.2925 + + k = 0.3586-0.8398 0.0000 ( 2787 PWs) bands (ev): + + -48.9813 -48.9675 -25.5541 -25.5020 -25.3955 -25.3755 -25.2639 -25.2348 + -9.5197 -9.0839 -8.9384 -8.8408 2.4439 2.6044 3.2946 3.3427 + 3.8572 4.0429 4.3798 4.8423 5.1156 5.9699 6.6861 6.8094 + 10.2340 10.2557 10.6623 10.8059 11.4595 11.5717 13.0880 13.4205 + 14.3365 14.4364 18.1854 18.4155 19.1545 21.0006 22.1549 23.3173 + 24.2682 24.9509 25.5410 25.9275 27.1173 27.9421 28.8465 30.5899 + 30.8160 31.8902 32.1044 32.4503 33.8796 34.4416 34.6376 36.2877 + 36.6207 37.4167 37.8250 38.7601 39.2827 40.3574 40.6712 41.2444 + + k = 0.3483-0.8398 0.0000 ( 2779 PWs) bands (ev): + + -48.9816 -48.9673 -25.5542 -25.5002 -25.3948 -25.3740 -25.2645 -25.2347 + -9.5365 -9.0840 -8.9477 -8.8426 2.4423 2.6251 3.2975 3.3440 + 3.8848 4.0404 4.3814 4.8928 5.1288 5.9896 6.6686 6.7894 + 10.2338 10.2507 10.6620 10.8052 11.4452 11.5573 13.0727 13.4159 + 14.3066 14.4290 18.1612 18.3988 19.1490 21.0606 22.1237 23.3482 + 24.2727 24.9448 25.5659 25.9473 27.1019 27.9690 28.7527 30.5995 + 30.7985 31.8898 32.0828 32.4604 33.8605 34.4554 34.6255 36.2596 + 36.5709 37.4242 37.8420 38.7317 39.3260 40.4160 40.6901 41.1961 + + k = 0.3381-0.8398 0.0000 ( 2779 PWs) bands (ev): + + -48.9818 -48.9672 -25.5543 -25.4984 -25.3940 -25.3726 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37.8806 38.6817 39.4139 40.5344 40.7296 41.0997 + + k = 0.3176-0.8398 0.0000 ( 2775 PWs) bands (ev): + + -48.9824 -48.9668 -25.5546 -25.4949 -25.3923 -25.3698 -25.2662 -25.2345 + -9.5859 -9.0853 -8.9751 -8.8478 2.4376 2.6923 3.3050 3.3468 + 3.9679 4.0369 4.3879 4.9995 5.2129 6.0399 6.6144 6.7247 + 10.2372 10.2400 10.6622 10.8031 11.4081 11.5154 13.0250 13.4019 + 14.2087 14.4058 18.0894 18.3487 19.1371 21.2428 22.0341 23.4445 + 24.2855 24.9217 25.6222 25.9980 27.0749 28.0633 28.4742 30.6178 + 30.7453 31.8836 32.0126 32.5032 33.7892 34.4987 34.5980 36.1715 + 36.4488 37.4258 37.9017 38.6601 39.4577 40.5938 40.7504 41.0520 + + k = 0.3073-0.8398 0.0000 ( 2769 PWs) bands (ev): + + -48.9826 -48.9667 -25.5547 -25.4932 -25.3915 -25.3684 -25.2667 -25.2345 + -9.6019 -9.0860 -8.9840 -8.8494 2.4361 2.7163 3.3072 3.3475 + 3.9951 4.0369 4.3910 5.0188 5.2568 6.0535 6.5959 6.7018 + 10.2379 10.2397 10.6626 10.8024 11.3978 11.5020 13.0083 13.3972 + 14.1735 14.3978 18.0660 18.3320 19.1344 21.3042 22.0058 23.4777 + 24.2897 24.9125 25.6341 26.0121 27.0725 28.0989 28.3832 30.6202 + 30.7274 31.8800 31.9882 32.5218 33.7613 34.5130 34.5884 36.1418 + 36.4201 37.4195 37.9236 38.6406 39.5009 40.6531 40.7723 41.0051 + + k = 0.2971-0.8398 0.0000 ( 2770 PWs) bands (ev): + + -48.9829 -48.9665 -25.5548 -25.4915 -25.3906 -25.3670 -25.2671 -25.2345 + -9.6175 -9.0870 -8.9926 -8.8510 2.4346 2.7410 3.3091 3.3480 + 4.0217 4.0375 4.3948 5.0330 5.3056 6.0655 6.5771 6.6782 + 10.2366 10.2430 10.6630 10.8016 11.3888 11.4890 12.9913 13.3926 + 14.1372 14.3897 18.0428 18.3155 19.1323 21.3660 21.9782 23.5113 + 24.2938 24.9025 25.6424 26.0248 27.0733 28.1363 28.2935 30.6208 + 30.7094 31.8757 31.9637 32.5427 33.7318 34.5269 34.5771 36.1125 + 36.3985 37.4099 37.9462 38.6232 39.5431 40.7118 40.7953 40.9591 + + k = 0.2868-0.8398 0.0000 ( 2770 PWs) bands (ev): + + -48.9831 -48.9664 -25.5549 -25.4899 -25.3897 -25.3657 -25.2676 -25.2346 + -9.6329 -9.0882 -9.0009 -8.8525 2.4331 2.7663 3.3109 3.3485 + 4.0385 4.0474 4.3995 5.0439 5.3571 6.0759 6.5582 6.6541 + 10.2361 10.2470 10.6635 10.8007 11.3810 11.4763 12.9738 13.3879 + 14.0998 14.3815 18.0199 18.2992 19.1307 21.4280 21.9516 23.5453 + 24.2979 24.8919 25.6471 26.0362 27.0772 28.1755 28.2054 30.6195 + 30.6913 31.8708 31.9395 32.5660 33.7008 34.5401 34.5635 36.0837 + 36.3844 37.3975 37.9694 38.6075 39.5839 40.7693 40.8198 40.9149 + + k = 0.2766-0.8398 0.0000 ( 2770 PWs) bands (ev): + + -48.9833 -48.9663 -25.5550 -25.4884 -25.3888 -25.3643 -25.2680 -25.2346 + -9.6480 -9.0898 -9.0088 -8.8540 2.4317 2.7922 3.3124 3.3489 + 4.0401 4.0720 4.4054 5.0530 5.4099 6.0846 6.5392 6.6297 + 10.2362 10.2519 10.6640 10.7997 11.3746 11.4641 12.9558 13.3833 + 14.0616 14.3733 17.9975 18.2830 19.1295 21.4903 21.9257 23.5796 + 24.3019 24.8804 25.6482 26.0465 27.0837 28.1193 28.2162 30.6164 + 30.6731 31.8653 31.9158 32.5915 33.6683 34.5472 34.5523 36.0556 + 36.3779 37.3827 37.9930 38.5932 39.6228 40.8203 40.8460 40.8775 + + k = 0.2664-0.8398 0.0000 ( 2772 PWs) bands (ev): + + -48.9836 -48.9661 -25.5551 -25.4869 -25.3878 -25.3630 -25.2684 -25.2347 + -9.6626 -9.0917 -9.0163 -8.8554 2.4303 2.8186 3.3138 3.3492 + 4.0420 4.0951 4.4126 5.0610 5.4631 6.0916 6.5201 6.6049 + 10.2370 10.2574 10.6645 10.7985 11.3695 11.4524 12.9374 13.3786 + 14.0226 14.3651 17.9754 18.2671 19.1287 21.5527 21.9008 23.6142 + 24.3059 24.8683 25.6460 26.0556 27.0924 28.0358 28.2581 30.6115 + 30.6547 31.8592 31.8929 32.6194 33.6344 34.5279 34.5631 36.0287 + 36.3791 37.3658 38.0171 38.5800 39.6594 40.8161 40.8740 40.8957 + + k = 0.2561-0.8398 0.0000 ( 2774 PWs) bands (ev): + + -48.9838 -48.9660 -25.5552 -25.4854 -25.3869 -25.3617 -25.2688 -25.2348 + -9.6770 -9.0940 -9.0232 -8.8568 2.4289 2.8454 3.3150 3.3494 + 4.0443 4.1165 4.4215 5.0684 5.5162 6.0969 6.5009 6.5799 + 10.2385 10.2638 10.6650 10.7972 11.3659 11.4411 12.9184 13.3740 + 13.9829 14.3570 17.9538 18.2515 19.1283 21.6154 21.8767 23.6489 + 24.3098 24.8553 25.6405 26.0636 27.1027 27.9553 28.3013 30.6049 + 30.6361 31.8525 31.8711 32.6495 33.5992 34.5056 34.5723 36.0029 + 36.3876 37.3474 38.0415 38.5674 39.6932 40.7777 40.9042 40.9484 + + k = 0.2459-0.8398 0.0000 ( 2774 PWs) bands (ev): + + -48.9840 -48.9659 -25.5553 -25.4840 -25.3859 -25.3605 -25.2692 -25.2349 + -9.6909 -9.0968 -9.0295 -8.8582 2.4276 2.8727 3.3161 3.3496 + 4.0470 4.1356 4.4324 5.0754 5.5687 6.1004 6.4816 6.5549 + 10.2405 10.2710 10.6654 10.7956 11.3637 11.4304 12.8989 13.3694 + 13.9427 14.3488 17.9327 18.2363 19.1282 21.6781 21.8536 23.6838 + 24.3137 24.8416 25.6321 26.0707 27.1135 27.8786 28.3454 30.5967 + 30.6171 31.8453 31.8507 32.6818 33.5627 34.4808 34.5796 35.9787 + 36.4031 37.3279 38.0663 38.5551 39.7240 40.7378 40.9367 41.0028 + + k = 0.2356-0.8398 0.0000 ( 2770 PWs) bands (ev): + + -48.9842 -48.9658 -25.5553 -25.4827 -25.3849 -25.3593 -25.2695 -25.2350 + -9.7044 -9.1001 -9.0352 -8.8594 2.4263 2.9002 3.3170 3.3498 + 4.0500 4.1524 4.4454 5.0824 5.6203 6.1022 6.4623 6.5299 + 10.2431 10.2790 10.6659 10.7938 11.3631 11.4203 12.8790 13.3649 + 13.9021 14.3408 17.9122 18.2214 19.1284 21.7409 21.8314 23.7186 + 24.3174 24.8270 25.6210 26.0768 27.1238 27.8067 28.3903 30.5871 + 30.5979 31.8320 31.8377 32.7162 33.5249 34.4536 34.5845 35.9562 + 36.4251 37.3079 38.0913 38.5427 39.7513 40.6989 40.9716 41.0565 + + k = 0.2254-0.8398 0.0000 ( 2771 PWs) bands (ev): + + -48.9844 -48.9657 -25.5554 -25.4814 -25.3839 -25.3581 -25.2698 -25.2351 + -9.7174 -9.1038 -9.0401 -8.8607 2.4250 2.9279 3.3177 3.3499 + 4.0532 4.1666 4.4607 5.0893 5.6708 6.1023 6.4431 6.5052 + 10.2461 10.2878 10.6663 10.7917 11.3640 11.4108 12.8585 13.3603 + 13.8613 14.3328 17.8922 18.2069 19.1288 21.8036 21.8101 23.7535 + 24.3212 24.8116 25.6077 26.0822 27.1318 27.7412 28.4358 30.5760 + 30.5782 31.8152 31.8296 32.7527 33.4857 34.4247 34.5868 35.9355 + 36.4527 37.2878 38.1166 38.5300 39.7748 40.6613 41.0092 41.1088 + + k = 0.2151-0.8398 0.0000 ( 2769 PWs) bands (ev): + + -48.9846 -48.9656 -25.5555 -25.4802 -25.3830 -25.3569 -25.2701 -25.2352 + -9.7301 -9.1081 -9.0444 -8.8618 2.4238 2.9557 3.3183 3.3501 + 4.0566 4.1782 4.4781 5.0964 5.7200 6.1005 6.4240 6.4808 + 10.2494 10.2974 10.6667 10.7893 11.3664 11.4020 12.8376 13.3557 + 13.8205 14.3250 17.8728 18.1928 19.1294 21.7897 21.8661 23.7882 + 24.3248 24.7953 25.5924 26.0868 27.1355 27.6838 28.4817 30.5582 + 30.5636 31.8006 31.8212 32.7912 33.4451 34.3945 34.5862 35.9168 + 36.4853 37.2680 38.1422 38.5165 39.7943 40.6254 41.0493 41.1596 + + k = 0.2049-0.8398 0.0000 ( 2767 PWs) bands (ev): + + -48.9848 -48.9654 -25.5556 -25.4791 -25.3820 -25.3558 -25.2704 -25.2354 + -9.7422 -9.1128 -9.0480 -8.8630 2.4226 2.9835 3.3188 3.3502 + 4.0602 4.1873 4.4976 5.1035 5.7677 6.0971 6.4050 6.4569 + 10.2531 10.3077 10.6670 10.7866 11.3703 11.3938 12.8162 13.3512 + 13.7797 14.3173 17.8541 18.1793 19.1302 21.7703 21.9285 23.8227 + 24.3283 24.7780 25.5755 26.0907 27.1325 27.6369 28.5278 30.5377 + 30.5501 31.7884 31.8126 32.8315 33.4031 34.3637 34.5824 35.9002 + 36.5222 37.2489 38.1679 38.5022 39.8096 40.5912 41.0920 41.2086 + + k = 0.1946-0.8398 0.0000 ( 2769 PWs) bands (ev): + + -48.9849 -48.9654 -25.5557 -25.4780 -25.3810 -25.3548 -25.2706 -25.2355 + -9.7539 -9.1178 -9.0510 -8.8640 2.4215 3.0113 3.3192 3.3502 + 4.0638 4.1940 4.5189 5.1107 5.8138 6.0919 6.3863 6.4336 + 10.2570 10.3187 10.6673 10.7834 11.3758 11.3864 12.7944 13.3465 + 13.7393 14.3098 17.8361 18.1662 19.1311 21.7518 21.9904 23.8569 + 24.3318 24.7598 25.5573 26.0941 27.1204 27.6024 28.5740 30.5168 + 30.5355 31.7787 31.8036 32.8736 33.3597 34.3326 34.5752 35.8858 + 36.5626 37.2309 38.1938 38.4867 39.8208 40.5588 41.1373 41.2555 + + k = 0.1844-0.8398 0.0000 ( 2765 PWs) bands (ev): + + -48.9851 -48.9653 -25.5558 -25.4769 -25.3801 -25.3538 -25.2708 -25.2357 + -9.7650 -9.1230 -9.0535 -8.8650 2.4204 3.0389 3.3195 3.3503 + 4.0676 4.1986 4.5417 5.1180 5.8582 6.0851 6.3678 6.4112 + 10.2610 10.3305 10.6675 10.7799 11.3796 11.3826 12.7722 13.3418 + 13.6995 14.3026 17.8188 18.1536 19.1321 21.7343 22.0520 23.8907 + 24.3352 24.7406 25.5381 26.0969 27.0981 27.5815 28.6199 30.4954 + 30.5200 31.7717 31.7946 32.9173 33.3150 34.3019 34.5646 35.8735 + 36.6058 37.2144 38.2199 38.4701 39.8277 40.5283 41.1848 41.3003 + + k = 0.1742-0.8398 0.0000 ( 2761 PWs) bands (ev): + + -48.9852 -48.9652 -25.5559 -25.4759 -25.3791 -25.3528 -25.2710 -25.2359 + -9.7757 -9.1283 -9.0556 -8.8660 2.4194 3.0662 3.3197 3.3504 + 4.0714 4.2015 4.5655 5.1255 5.9008 6.0767 6.3496 6.3897 + 10.2651 10.3429 10.6676 10.7758 11.3736 11.3909 12.7497 13.3370 + 13.6604 14.2956 17.8022 18.1415 19.1332 21.7177 22.1129 23.9241 + 24.3384 24.7204 25.5184 26.0992 27.0662 27.5734 28.6655 30.4738 + 30.5037 31.7675 31.7855 32.9624 33.2690 34.2720 34.5504 35.8633 + 36.6510 37.1995 38.2462 38.4522 39.8305 40.4998 41.2344 41.3427 + + k = 0.1639-0.8398 0.0000 ( 2761 PWs) bands (ev): + + -48.9854 -48.9651 -25.5559 -25.4750 -25.3782 -25.3519 -25.2712 -25.2360 + -9.7858 -9.1337 -9.0573 -8.8669 2.4184 3.0931 3.3198 3.3505 + 4.0752 4.2028 4.5901 5.1330 5.9414 6.0668 6.3318 6.3693 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35.8402 + 36.8398 37.1605 38.3518 38.3688 39.8045 40.4052 41.4463 41.4862 + + k = 0.1229-0.8398 0.0000 ( 2761 PWs) bands (ev): + + -48.9859 -48.9648 -25.5562 -25.4719 -25.3748 -25.3487 -25.2718 -25.2367 + -9.8207 -9.1540 -9.0618 -8.8701 2.4150 3.1938 3.3198 3.3513 + 4.0895 4.1974 4.6895 5.1629 6.0155 6.0827 6.2661 6.2995 + 10.2848 10.4133 10.6678 10.7477 11.3542 11.4491 12.6360 13.3071 + 13.4878 14.2651 17.7317 18.0903 19.1391 21.6493 22.4016 24.0798 + 24.3528 24.6055 25.4208 26.1056 26.8398 27.6415 28.8803 30.3642 + 30.4159 31.7414 31.7888 33.0262 33.2058 34.1432 34.4277 35.8378 + 36.8860 37.1563 38.3457 38.3780 39.7901 40.3864 41.5002 41.5152 + + k = 0.1127-0.8398 0.0000 ( 2762 PWs) bands (ev): + + -48.9860 -48.9648 -25.5563 -25.4713 -25.3741 -25.3481 -25.2719 -25.2369 + -9.8279 -9.1585 -9.0625 -8.8707 2.4142 3.2165 3.3197 3.3517 + 4.0927 4.1943 4.7133 5.1701 6.0010 6.1123 6.2515 6.2852 + 10.2883 10.4285 10.6678 10.7404 11.3522 11.4630 12.6139 13.2986 + 13.4606 14.2600 17.7203 18.0820 19.1402 21.6384 22.4545 24.1079 + 24.3552 24.5803 25.4033 26.1062 26.7939 27.6634 28.9191 30.3431 + 30.3982 31.7334 31.8009 32.9768 33.2570 34.1227 34.3939 35.8362 + 36.9306 37.1542 38.3221 38.4040 39.7734 40.3694 41.5413 41.5530 + + k = 0.1024-0.8398 0.0000 ( 2764 PWs) bands (ev): + + -48.9861 -48.9647 -25.5563 -25.4707 -25.3734 -25.3475 -25.2720 -25.2371 + -9.8346 -9.1627 -9.0632 -8.8713 2.4136 3.2378 3.3196 3.3523 + 4.0958 4.1908 4.7361 5.1770 5.9863 6.1394 6.2378 6.2722 + 10.2915 10.4440 10.6677 10.7325 11.3508 11.4771 12.5925 13.2887 + 13.4369 14.2554 17.7097 18.0743 19.1413 21.6286 22.5051 24.1348 + 24.3574 24.5547 25.3868 26.1066 26.7502 27.6853 28.9559 30.3228 + 30.3808 31.7259 31.8152 32.9280 33.3087 34.1041 34.3577 35.8354 + 36.9732 37.1540 38.2985 38.4296 39.7549 40.3541 41.5647 41.6038 + + k = 0.0922-0.8398 0.0000 ( 2764 PWs) bands (ev): + + -48.9862 -48.9647 -25.5564 -25.4702 -25.3728 -25.3469 -25.2721 -25.2372 + -9.8407 -9.1666 -9.0637 -8.8718 2.4130 3.2575 3.3194 3.3531 + 4.0986 4.1871 4.7577 5.1836 5.9718 6.1637 6.2255 6.2604 + 10.2944 10.4595 10.6677 10.7241 11.3499 11.4913 12.5718 13.2774 + 13.4171 14.2511 17.7002 18.0674 19.1423 21.6196 22.5529 24.1604 + 24.3595 24.5291 25.3716 26.1069 26.7094 27.7067 28.9905 30.3036 + 30.3640 31.7188 31.8313 32.8803 33.3607 34.0875 34.3193 35.8351 + 37.0133 37.1556 38.2751 38.4546 39.7350 40.3406 41.5854 41.6512 + + k = 0.0820-0.8398 0.0000 ( 2763 PWs) bands (ev): + + -48.9863 -48.9646 -25.5564 -25.4697 -25.3722 -25.3464 -25.2721 -25.2373 + -9.8461 -9.1701 -9.0642 -8.8723 2.4125 3.2753 3.3193 3.3542 + 4.1011 4.1833 4.7778 5.1897 5.9577 6.1844 6.2153 6.2498 + 10.2971 10.4751 10.6676 10.7151 11.3493 11.5052 12.5523 13.2648 + 13.4011 14.2473 17.6915 18.0611 19.1432 21.6116 22.5977 24.1845 + 24.3613 24.5036 25.3578 26.1071 26.6718 27.7271 29.0226 30.2856 + 30.3480 31.7124 31.8489 32.8340 33.4128 34.0727 34.2789 35.8351 + 37.0505 37.1587 38.2523 38.4787 39.7143 40.3288 41.6035 41.6933 + + k = 0.0717-0.8398 0.0000 ( 2759 PWs) bands (ev): + + -48.9863 -48.9646 -25.5565 -25.4693 -25.3717 -25.3460 -25.2722 -25.2375 + -9.8509 -9.1733 -9.0645 -8.8727 2.4120 3.2910 3.3192 3.3559 + 4.1034 4.1796 4.7964 5.1954 5.9444 6.1946 6.2143 6.2405 + 10.2994 10.4905 10.6675 10.7057 11.3491 11.5185 12.5341 13.2515 + 13.3887 14.2438 17.6839 18.0555 19.1441 21.6046 22.6388 24.2071 + 24.3630 24.4786 25.3454 26.1072 26.6378 27.7460 29.0519 30.2690 + 30.3330 31.7065 31.8675 32.7899 33.4648 34.0598 34.2371 35.8353 + 37.0844 37.1629 38.2306 38.5016 39.6936 40.3185 41.6190 41.7280 + + k = 0.0615-0.8398 0.0000 ( 2759 PWs) bands (ev): + + -48.9864 -48.9646 -25.5565 -25.4690 -25.3712 -25.3456 -25.2722 -25.2376 + -9.8551 -9.1760 -9.0649 -8.8731 2.4116 3.3040 3.3190 3.3582 + 4.1054 4.1760 4.8130 5.2005 5.9322 6.1894 6.2272 6.2323 + 10.3015 10.5056 10.6675 10.6959 11.3491 11.5310 12.5175 13.2381 + 13.3792 14.2409 17.6772 18.0507 19.1448 21.5985 22.6759 24.2283 + 24.3645 24.4543 25.3346 26.1072 26.6077 27.7631 29.0781 30.2541 + 30.3193 31.7013 31.8864 32.7487 33.5163 34.0487 34.1941 35.8356 + 37.1145 37.1678 38.2105 38.5229 39.6734 40.3097 41.6322 41.7535 + + k = 0.0512-0.8398 0.0000 ( 2759 PWs) bands (ev): + + -48.9865 -48.9645 -25.5565 -25.4687 -25.3708 -25.3453 -25.2723 -25.2377 + -9.8587 -9.1784 -9.0651 -8.8734 2.4112 3.3143 3.3189 3.3613 + 4.1072 4.1727 4.8275 5.2049 5.9213 6.1822 6.2254 6.2410 + 10.3033 10.5202 10.6674 10.6859 11.3493 11.5422 12.5029 13.2256 + 13.3721 14.2383 17.6716 18.0466 19.1454 21.5934 22.7084 24.2481 + 24.3657 24.4311 25.3254 26.1073 26.5818 27.7780 29.1009 30.2411 + 30.3072 31.6968 31.9050 32.7111 33.5668 34.0393 34.1507 35.8360 + 37.1406 37.1729 38.1924 38.5421 39.6546 40.3024 41.6431 41.7696 + + k = 0.0410-0.8398 0.0000 ( 2763 PWs) bands (ev): + + -48.9865 -48.9645 -25.5566 -25.4685 -25.3705 -25.3451 -25.2723 -25.2378 + -9.8616 -9.1803 -9.0653 -8.8737 2.4109 3.3188 3.3216 3.3651 + 4.1086 4.1698 4.8397 5.2087 5.9121 6.1757 6.2198 6.2526 + 10.3047 10.5340 10.6673 10.6760 11.3495 11.5520 12.4904 13.2144 + 13.3669 14.2363 17.6670 18.0433 19.1460 21.5891 22.7359 24.2666 + 24.3667 24.4091 25.3178 26.1072 26.5603 27.7906 29.1201 30.2302 + 30.2969 31.6931 31.9223 32.6781 33.6156 34.0317 34.1077 35.8363 + 37.1623 37.1779 38.1768 38.5589 39.6379 40.2965 41.6518 41.7781 + + k = 0.0307-0.8398 0.0000 ( 2768 PWs) bands (ev): + + -48.9865 -48.9645 -25.5566 -25.4683 -25.3702 -25.3449 -25.2723 -25.2378 + -9.8639 -9.1818 -9.0655 -8.8739 2.4107 3.3188 3.3265 3.3690 + 4.1097 4.1675 4.8494 5.2117 5.9046 6.1705 6.2153 6.2618 + 10.3058 10.5466 10.6664 10.6673 11.3498 11.5599 12.4803 13.2053 + 13.3632 14.2346 17.6634 18.0406 19.1464 21.5859 22.7578 24.2840 + 24.3675 24.3885 25.3119 26.1072 26.5434 27.8006 29.1353 30.2216 + 30.2885 31.6902 31.9374 32.6508 33.6612 34.0259 34.0664 35.8366 + 37.1794 37.1822 38.1641 38.5726 39.6240 40.2919 41.6584 41.7817 + + k = 0.0205-0.8398 0.0000 ( 2758 PWs) bands (ev): + + -48.9866 -48.9645 -25.5566 -25.4681 -25.3700 -25.3447 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38.1490 38.5891 39.6069 40.2868 41.6659 41.7827 + + k = 0.0000-0.8398 0.0000 ( 2762 PWs) bands (ev): + + -48.9866 -48.9645 -25.5566 -25.4680 -25.3699 -25.3446 -25.2724 -25.2379 + -9.8668 -9.1838 -9.0657 -8.8741 2.4104 3.3187 3.3315 3.3756 + 4.1112 4.1643 4.8622 5.2156 5.8947 6.1637 6.2096 6.2738 + 10.3072 10.5674 10.6496 10.6672 11.3503 11.5705 12.4670 13.1929 + 13.3589 14.2325 17.6587 18.0373 19.1469 21.5817 22.7868 24.3303 + 24.3376 24.3686 25.3043 26.1072 26.5214 27.8137 29.1553 30.2102 + 30.2775 31.6864 31.9594 32.6130 33.7415 33.9916 34.0184 35.8370 + 37.1886 37.2018 38.1470 38.5912 39.6047 40.2862 41.6668 41.7826 + + k = 0.0000-0.8295 0.0000 ( 2766 PWs) bands (ev): + + -48.9869 -48.9641 -25.5585 -25.4687 -25.3696 -25.3446 -25.2726 -25.2369 + -9.8695 -9.1836 -9.0506 -8.8734 2.4236 3.2828 3.3131 3.3751 + 4.0991 4.1901 4.8681 5.2013 5.9005 6.1413 6.2068 6.2708 + 10.3229 10.5603 10.6607 10.6692 11.3703 11.5651 12.4730 13.1980 + 13.3732 14.2221 17.7003 18.0330 19.1344 21.5363 22.7689 24.3387 + 24.3410 24.3513 25.2920 26.1127 26.5308 27.8243 29.2690 30.2528 + 30.2878 31.6718 31.9402 32.6377 33.6838 33.9091 34.0100 35.8945 + 37.2224 37.2937 38.1652 38.5185 39.5423 40.1917 41.7122 41.7930 + + k = 0.0000-0.8193 0.0000 ( 2762 PWs) bands (ev): + + -48.9872 -48.9638 -25.5603 -25.4693 -25.3693 -25.3446 -25.2728 -25.2358 + -9.8724 -9.1835 -9.0358 -8.8731 2.4382 3.2353 3.3077 3.3744 + 4.0873 4.2163 4.8746 5.1873 5.9064 6.1188 6.2045 6.2681 + 10.3384 10.5530 10.6708 10.6712 11.3894 11.5590 12.4788 13.2019 + 13.3887 14.2106 17.7424 18.0217 19.1285 21.4928 22.7511 24.3352 + 24.3442 24.3457 25.2788 26.1174 26.5432 27.8348 29.3816 30.2961 + 30.2979 31.6574 31.9218 32.6616 33.6267 33.8000 34.0165 35.9647 + 37.2394 37.3998 38.1868 38.4450 39.4819 40.0946 41.7583 41.7979 + + k = 0.0000-0.8090 0.0000 ( 2760 PWs) bands (ev): + + -48.9875 -48.9635 -25.5621 -25.4698 -25.3690 -25.3446 -25.2730 -25.2348 + -9.8754 -9.1835 -9.0213 -8.8734 2.4543 3.1889 3.3024 3.3737 + 4.0758 4.2427 4.8818 5.1737 5.9124 6.0962 6.2027 6.2656 + 10.3537 10.5455 10.6720 10.6810 11.4075 11.5521 12.4843 13.2048 + 13.4053 14.1982 17.7848 18.0036 19.1289 21.4511 22.7336 24.3205 + 24.3466 24.3518 25.2648 26.1211 26.5585 27.8452 29.4926 30.3078 + 30.3401 31.6435 31.9040 32.6846 33.5700 33.6913 34.0121 36.0465 + 37.2521 37.5069 38.2115 38.3707 39.4238 39.9954 41.7963 41.8053 + + k = 0.0000-0.7988 0.0000 ( 2760 PWs) bands (ev): + + -48.9878 -48.9631 -25.5638 -25.4703 -25.3688 -25.3446 -25.2733 -25.2337 + -9.8787 -9.1837 -9.0073 -8.8740 2.4717 3.1439 3.2974 3.3728 + 4.0647 4.2694 4.8896 5.1605 5.9186 6.0736 6.2015 6.2633 + 10.3688 10.5379 10.6727 10.6903 11.4247 11.5445 12.4896 13.2066 + 13.4227 14.1849 17.8277 17.9789 19.1352 21.4116 22.7164 24.3070 + 24.3460 24.3592 25.2500 26.1240 26.5768 27.8554 29.6013 30.3176 + 30.3845 31.6309 31.8868 32.7067 33.5140 33.5833 33.9981 36.1386 + 37.2600 37.6148 38.2388 38.2958 39.3683 39.8945 41.7865 41.8530 + + k = 0.0000-0.7886 0.0000 ( 2756 PWs) bands (ev): + + 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32.7481 33.3708 33.4039 33.9478 36.3478 + 37.2597 37.8330 38.1442 38.2999 39.2661 39.6903 41.7355 41.7640 + + k = 0.0000-0.7681 0.0000 ( 2762 PWs) bands (ev): + + -48.9887 -48.9621 -25.5685 -25.4712 -25.3680 -25.3445 -25.2740 -25.2306 + -9.8897 -9.1847 -8.9678 -8.8790 2.5319 3.0169 3.2840 3.3697 + 4.0333 4.3507 4.9169 5.1231 5.9375 6.0061 6.2013 6.2573 + 10.4126 10.5140 10.6718 10.7139 11.4704 11.5171 12.5038 13.2073 + 13.4789 14.1406 17.8717 17.9585 19.1824 21.3071 22.6665 24.2739 + 24.3259 24.3894 25.2024 26.1266 26.6479 27.8851 29.9060 30.3461 + 30.5195 31.6103 31.8363 32.7673 33.2672 33.3499 33.9140 36.4622 + 37.2506 37.9432 38.0678 38.3323 39.2195 39.5886 41.6908 41.7052 + + k = 0.0000-0.7578 0.0000 ( 2762 PWs) bands (ev): + + -48.9890 -48.9618 -25.5699 -25.4713 -25.3677 -25.3445 -25.2742 -25.2296 + -9.8937 -9.1852 -8.9556 -8.8815 2.5544 2.9773 3.2802 3.3685 + 4.0236 4.3782 4.9273 5.1114 5.9439 5.9838 6.2024 6.2557 + 10.4267 10.5058 10.6704 10.7203 11.4837 11.5064 12.5079 13.2062 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41.4962 + + k = 0.0000-0.7169 0.0000 ( 2752 PWs) bands (ev): + + -48.9903 -48.9605 -25.5751 -25.4709 -25.3667 -25.3441 -25.2752 -25.2255 + -9.9121 -9.1882 -8.9120 -8.8963 2.6550 2.8339 3.2702 3.3628 + 3.9881 4.4885 4.9754 5.0688 5.8973 5.9704 6.2131 6.2505 + 10.4716 10.4800 10.6593 10.7390 11.4561 11.5268 12.5207 13.1969 + 13.5778 14.0562 17.6194 18.1829 19.3073 21.1902 22.5917 24.2351 + 24.2416 24.4663 25.1171 26.1098 26.8130 27.9314 30.2754 30.3932 + 30.7391 31.7048 31.7309 32.8017 32.8466 33.0920 33.7014 37.0884 + 37.1099 37.6816 38.4472 38.5029 39.0244 39.1559 41.2838 41.4542 + + k = 0.0000-0.7066 0.0000 ( 2748 PWs) bands (ev): + + -48.9906 -48.9602 -25.5762 -25.4706 -25.3664 -25.3439 -25.2755 -25.2245 + -9.9172 -9.1891 -8.9024 -8.9010 2.6823 2.8018 3.2694 3.3611 + 3.9802 4.5160 4.9890 5.0592 5.8765 5.9771 6.2174 6.2495 + 10.4628 10.4924 10.6551 10.7419 11.4416 11.5351 12.5230 13.1936 + 13.5975 14.0383 17.5623 18.2286 19.3331 21.1773 22.5784 24.2092 + 24.2383 24.4855 25.0999 26.1030 26.8515 27.9401 30.3186 30.4028 + 30.7803 31.6998 31.7529 32.7263 32.8587 33.0431 33.6558 37.0635 + 37.2188 37.6040 38.4340 38.6161 38.9893 39.1126 41.1781 41.4177 + + k = 0.0000-0.6964 0.0000 ( 2748 PWs) bands (ev): + + -48.9909 -48.9598 -25.5773 -25.4702 -25.3662 -25.3438 -25.2758 -25.2235 + -9.9226 -9.1901 -8.9062 -8.8934 2.7101 2.7713 3.2694 3.3594 + 3.9726 4.5435 5.0034 5.0500 5.8561 5.9839 6.2224 6.2486 + 10.4539 10.5045 10.6502 10.7442 11.4264 11.5424 12.5249 13.1899 + 13.6168 14.0202 17.5038 18.2746 19.3579 21.1683 22.5656 24.1810 + 24.2360 24.5061 25.0827 26.0951 26.8915 27.9487 30.3508 30.4124 + 30.8201 31.6629 31.8111 32.6599 32.8694 32.9952 33.6109 37.0119 + 37.3492 37.5263 38.3974 38.7297 38.9539 39.0956 41.0685 41.3875 + + k = 0.0000-0.6861 0.0000 ( 2752 PWs) bands (ev): + + -48.9913 -48.9595 -25.5784 -25.4698 -25.3659 -25.3436 -25.2760 -25.2225 + -9.9282 -9.1913 -8.9117 -8.8849 2.7382 2.7424 3.2705 3.3576 + 3.9655 4.5708 5.0183 5.0413 5.8360 5.9907 6.2280 6.2479 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36.7618 + 37.2164 37.8603 38.0705 38.7974 39.1855 39.2431 40.6093 41.3378 + + k = 0.0000-0.6452 0.0000 ( 2760 PWs) bands (ev): + + -48.9926 -48.9583 -25.5820 -25.4670 -25.3650 -25.3425 -25.2771 -25.2188 + -9.9528 -9.1967 -8.9372 -8.8567 2.6426 2.8495 3.2888 3.3498 + 3.9422 4.6782 5.0105 5.0846 5.7606 6.0180 6.2459 6.2576 + 10.4078 10.5575 10.6170 10.7469 11.3405 11.5650 12.5283 13.1671 + 13.7066 13.9281 17.1974 18.5077 19.4545 21.1883 22.5123 24.0105 + 24.2384 24.6272 24.9995 26.0370 27.1061 27.9884 30.3814 30.4621 + 30.9893 31.3691 32.1965 32.4901 32.7714 32.8987 33.4319 36.6908 + 37.1394 37.9654 37.9829 38.7526 39.2995 39.3134 40.4925 41.3444 + + k = 0.0000-0.6349 0.0000 ( 2760 PWs) bands (ev): + + -48.9929 -48.9580 -25.5828 -25.4661 -25.3648 -25.3421 -25.2774 -25.2178 + -9.9596 -9.1983 -8.9444 -8.8510 2.6218 2.8754 3.2980 3.3477 + 3.9378 4.7042 5.0039 5.1028 5.7430 6.0249 6.2457 6.2667 + 10.3984 10.5664 10.6087 10.7459 11.3217 11.5668 12.5278 13.1618 + 13.7226 13.9097 17.1343 18.5549 19.4666 21.2060 22.5039 23.9715 + 24.2413 24.6549 24.9837 26.0218 27.1507 27.9958 30.3703 30.4724 + 31.0155 31.2910 32.2737 32.4878 32.7301 32.8991 33.4168 36.6173 + 37.0627 37.8568 38.1023 38.7052 39.3920 39.4134 40.3757 41.3586 + + k = 0.0000-0.6247 0.0000 ( 2760 PWs) bands (ev): + + -48.9933 -48.9577 -25.5835 -25.4651 -25.3646 -25.3417 -25.2777 -25.2169 + -9.9666 -9.2000 -8.9518 -8.8459 2.6025 2.8999 3.3094 3.3456 + 3.9342 4.7299 4.9977 5.1216 5.7260 6.0318 6.2455 6.2765 + 10.3888 10.5746 10.5998 10.7444 11.3024 11.5678 12.5270 13.1562 + 13.7379 13.8913 17.0709 18.6023 19.4761 21.2282 22.4963 23.9311 + 24.2450 24.6838 24.9683 26.0053 27.1954 28.0030 30.3561 30.4828 + 31.0376 31.2100 32.3427 32.4941 32.6900 32.8974 33.4149 36.5416 + 36.9863 37.7456 38.2183 38.6552 39.4779 39.5270 40.2592 41.3802 + + k = 0.0000-0.6145 0.0000 ( 2760 PWs) bands (ev): + + -48.9936 -48.9574 -25.5842 -25.4640 -25.3644 -25.3413 -25.2780 -25.2161 + -9.9738 -9.2018 -8.9595 -8.8414 2.5848 2.9226 3.3234 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0.0000 ( 2764 PWs) bands (ev): + + -48.9943 -48.9568 -25.5855 -25.4616 -25.3639 -25.3404 -25.2785 -25.2144 + -9.9890 -9.2058 -8.9755 -8.8338 2.5544 2.9619 3.3390 3.3590 + 3.9289 4.8043 4.9816 5.1818 5.6786 6.0527 6.2456 6.3097 + 10.3598 10.5706 10.5939 10.7380 11.2429 11.5656 12.5223 13.1381 + 13.7783 13.8364 16.8798 18.7452 19.4888 21.3208 22.4787 23.8032 + 24.2602 24.7769 24.9240 25.9488 27.3279 28.0233 30.3027 30.5144 + 30.9254 31.1150 32.4634 32.5531 32.5772 32.8792 33.5170 36.3051 + 36.7596 37.4055 38.4931 38.5439 39.7717 39.8655 39.9133 41.4859 + + k = 0.0000-0.5837 0.0000 ( 2760 PWs) bands (ev): + + -48.9946 -48.9566 -25.5860 -25.4603 -25.3637 -25.3398 -25.2788 -25.2136 + -9.9969 -9.2079 -8.9838 -8.8308 2.5415 2.9782 3.3367 3.3803 + 3.9294 4.8281 4.9770 5.2031 5.6641 6.0597 6.2458 6.3220 + 10.3500 10.5601 10.5983 10.7352 11.2229 11.5634 12.5201 13.1316 + 13.7899 13.8182 16.8159 18.7930 19.4882 21.3597 22.4747 23.7588 + 24.2665 24.8101 24.9101 25.9277 27.3707 28.0297 30.2833 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38.1458 39.0988 39.2519 40.4687 40.5189 41.8463 + + k = 0.0000-0.5223 0.0000 ( 2752 PWs) bands (ev): + + -48.9966 -48.9550 -25.5887 -25.4509 -25.3626 -25.3359 -25.2805 -25.2091 + -10.0494 -9.2233 -9.0360 -8.8229 2.4977 3.0375 3.3225 3.5287 + 3.9766 4.9571 4.9574 5.3430 5.5916 6.1026 6.2485 6.4052 + 10.2901 10.4931 10.5927 10.7157 11.1119 11.5352 12.5018 13.0877 + 13.7096 13.8360 16.4359 19.0811 19.4445 21.6614 22.4697 23.4823 + 24.3144 24.8346 25.0288 25.7801 27.5924 28.0640 30.1740 30.3025 + 30.5897 31.1922 32.2978 32.3619 32.7478 32.8219 34.2668 35.7294 + 36.2514 36.6323 38.0894 39.1470 39.1816 40.5920 40.6227 41.9213 + + k = 0.0000-0.5120 0.0000 ( 2756 PWs) bands (ev): + + -48.9969 -48.9547 -25.5891 -25.4491 -25.3625 -25.3351 -25.2808 -25.2085 + -10.0589 -9.2263 -9.0450 -8.8231 2.4957 3.0430 3.3201 3.5506 + 3.9950 4.9554 4.9761 5.3683 5.5822 6.1100 6.2493 6.4202 + 10.2799 10.4819 10.5848 10.7123 11.0968 11.5284 12.4981 13.0795 + 13.6913 13.8396 16.3735 19.1291 19.4323 21.7207 22.4722 23.4358 + 24.3237 24.8234 25.0683 25.7525 27.6199 28.0690 30.1589 30.2216 + 30.6002 31.1995 32.2518 32.3370 32.7179 32.8665 34.3957 35.6469 + 36.1819 36.5313 38.0343 39.0439 39.2624 40.7156 40.7244 41.9996 + + k = 0.0000-0.5018 0.0000 ( 2756 PWs) bands (ev): + + -48.9973 -48.9545 -25.5894 -25.4472 -25.3623 -25.3343 -25.2811 -25.2079 + -10.0686 -9.2294 -9.0539 -8.8237 2.4952 3.0478 3.3177 3.5703 + 4.0172 4.9538 4.9942 5.3941 5.5736 6.1173 6.2500 6.4354 + 10.2698 10.4710 10.5746 10.7090 11.0830 11.5210 12.4943 13.0710 + 13.6729 13.8420 16.3115 19.1769 19.4190 21.7820 22.4756 23.3894 + 24.3333 24.8126 25.1086 25.7242 27.6434 28.0740 30.1446 30.1451 + 30.6107 31.2062 32.2038 32.3136 32.6851 32.9112 34.5237 35.5647 + 36.1133 36.4355 37.9807 38.9427 39.3414 40.8237 40.8390 42.0810 + + k = 0.0000-0.4916 0.0000 ( 2764 PWs) bands (ev): + + -48.9976 -48.9542 -25.5897 -25.4453 -25.3621 -25.3334 -25.2814 -25.2073 + -10.0784 -9.2326 -9.0629 -8.8246 2.4962 3.0520 3.3153 3.5874 + 4.0433 4.9524 5.0116 5.4204 5.5660 6.1247 6.2509 6.4507 + 10.2596 10.4605 10.5618 10.7058 11.0708 11.5132 12.4904 13.0623 + 13.6544 13.8432 16.2499 19.2247 19.4050 21.8452 22.4799 23.3433 + 24.3431 24.8022 25.1496 25.6953 27.6624 28.0787 30.0721 30.1326 + 30.6210 31.2126 32.1543 32.2918 32.6494 32.9557 34.6485 35.4828 + 36.0457 36.3466 37.9288 38.8435 39.4190 40.9204 40.9619 42.1653 + + k = 0.0000-0.4813 0.0000 ( 2768 PWs) bands (ev): + + -48.9979 -48.9540 -25.5900 -25.4433 -25.3620 -25.3325 -25.2817 -25.2067 + -10.0885 -9.2360 -9.0718 -8.8259 2.4986 3.0558 3.3129 3.6018 + 4.0730 4.9514 5.0282 5.4472 5.5592 6.1321 6.2518 6.4660 + 10.2494 10.4503 10.5465 10.7028 11.0603 11.5049 12.4864 13.0532 + 13.6356 13.8432 16.1888 19.2722 19.3902 21.9099 22.4852 23.2977 + 24.3532 24.7921 25.1913 25.6658 27.6763 28.0832 30.0046 30.1215 + 30.6311 31.2187 32.1037 32.2715 32.6109 32.9997 34.7667 35.4014 + 35.9791 36.2675 37.8789 38.7464 39.4952 41.0140 41.0836 42.2523 + + k = 0.0000-0.4711 0.0000 ( 2766 PWs) 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40.0038 41.5523 41.8753 42.2522 + + k = 0.0000-0.3994 0.0000 ( 2776 PWs) bands (ev): + + -49.0004 -48.9523 -25.5918 -25.4257 -25.3609 -25.3242 -25.2839 -25.2031 + -10.1739 -9.2675 -9.1403 -8.8455 2.5651 3.0777 3.2943 3.6479 + 4.3915 4.9530 5.1305 5.5449 5.6781 6.1917 6.2609 6.5798 + 10.1680 10.3421 10.3973 10.6902 11.0278 11.4256 12.4547 12.9680 + 13.4733 13.8016 15.7205 19.2582 19.6413 22.4658 22.5589 22.9629 + 24.4373 24.7231 25.4188 25.5460 27.5522 28.1149 29.6983 30.0849 + 30.7023 31.2787 31.6821 32.1654 32.2098 33.2932 34.7698 34.9272 + 35.4858 36.5119 37.5630 38.0602 40.0741 41.6078 41.9767 42.2469 + + k = 0.0000-0.3892 0.0000 ( 2776 PWs) bands (ev): + + -49.0007 -48.9521 -25.5919 -25.4234 -25.3608 -25.3231 -25.2841 -25.2028 + -10.1850 -9.2720 -9.1483 -8.8488 2.5788 3.0800 3.2920 3.6488 + 4.4347 4.9542 5.1395 5.5492 5.7087 6.1990 6.2623 6.5919 + 10.1579 10.3088 10.3957 10.6907 11.0284 11.4147 12.4509 12.9554 + 13.4509 13.7917 15.6650 19.2411 19.6851 22.5381 22.5717 22.9268 + 24.4478 24.7158 25.3876 25.5924 27.5054 28.1184 29.6906 30.0868 + 30.7096 31.2898 31.6292 32.1498 32.1590 33.3187 34.6938 34.8532 + 35.4291 36.6459 37.5345 37.9877 40.1439 41.6572 42.0750 42.2411 + + k = 0.0000-0.3789 0.0000 ( 2772 PWs) bands (ev): + + -49.0010 -48.9519 -25.5921 -25.4210 -25.3607 -25.3219 -25.2844 -25.2025 + -10.1961 -9.2766 -9.1561 -8.8521 2.5935 3.0823 3.2898 3.6491 + 4.4774 4.9557 5.1477 5.5550 5.7396 6.2062 6.2637 6.6032 + 10.1479 10.2742 10.3956 10.6918 11.0295 11.4035 12.4473 12.9423 + 13.4280 13.7809 15.6104 19.2241 19.7281 22.5852 22.6105 22.8924 + 24.4583 24.7087 25.3567 25.6390 27.4526 28.1217 29.6887 30.0901 + 30.7165 31.3021 31.5765 32.0881 32.1541 33.3409 34.6186 34.7727 + 35.3733 36.7883 37.5083 37.9187 40.2134 41.7001 42.1699 42.2348 + + k = 0.0000-0.3687 0.0000 ( 2768 PWs) bands (ev): + + -49.0013 -48.9517 -25.5922 -25.4186 -25.3606 -25.3207 -25.2846 -25.2023 + -10.2073 -9.2813 -9.1638 -8.8556 2.6092 3.0845 3.2877 3.6491 + 4.5193 4.9573 5.1550 5.5625 5.7709 6.2133 6.2651 6.6137 + 10.1379 10.2387 10.3969 10.6935 11.0312 11.3923 12.4437 12.9287 + 13.4045 13.7693 15.5565 19.2072 19.7704 22.5993 22.6830 22.8598 + 24.4687 24.7018 25.3259 25.6858 27.3944 28.1250 29.6919 30.0947 + 30.7231 31.3158 31.5242 32.0249 32.1506 33.3598 34.5441 34.6880 + 35.3184 36.9365 37.4845 37.8532 40.2825 41.7366 42.2280 42.2616 + + k = 0.0000-0.3584 0.0000 ( 2760 PWs) bands (ev): + + -49.0016 -48.9515 -25.5924 -25.4162 -25.3605 -25.3195 -25.2849 -25.2020 + -10.2184 -9.2861 -9.1713 -8.8591 2.6259 3.0867 3.2855 3.6488 + 4.5601 4.9591 5.1616 5.5719 5.8023 6.2203 6.2666 6.6234 + 10.1280 10.2023 10.3998 10.6959 11.0333 11.3811 12.4403 12.9145 + 13.3804 13.7569 15.5034 19.1904 19.8116 22.6141 22.7555 22.8293 + 24.4789 24.6951 25.2955 25.7329 27.3312 28.1282 29.6996 30.1006 + 30.7292 31.3311 31.4721 31.9603 32.1484 33.3753 34.4705 34.6007 + 35.2643 37.0889 37.4628 37.7913 40.3513 41.7668 42.2208 42.3502 + + k = 0.0000-0.3482 0.0000 ( 2760 PWs) bands (ev): + + 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31.8280 32.1479 33.3958 34.3258 34.4225 + 35.1577 37.4016 37.4257 37.6791 40.4878 41.8088 42.2054 42.5183 + + k = 0.0000-0.3277 0.0000 ( 2760 PWs) bands (ev): + + -49.0024 -48.9510 -25.5928 -25.4090 -25.3602 -25.3158 -25.2856 -25.2016 + -10.2516 -9.3009 -9.1926 -8.8700 2.6811 3.0932 3.2794 3.6466 + 4.6733 4.9653 5.1764 5.6117 5.8980 6.2405 6.2711 6.6474 + 10.0889 10.0987 10.4186 10.7074 11.0413 11.3471 12.4305 12.8680 + 13.3041 13.7158 15.3498 19.1414 19.9289 22.6618 22.7508 22.9717 + 24.5086 24.6763 25.2065 25.8745 27.1187 28.1376 29.7433 30.1253 + 30.7452 31.3190 31.3872 31.7605 32.1494 33.4007 34.2549 34.3328 + 35.1049 37.4101 37.5605 37.6288 40.5554 41.8213 42.1972 42.5982 + + k = 0.0000-0.3175 0.0000 ( 2760 PWs) bands (ev): + + -49.0026 -48.9509 -25.5929 -25.4065 -25.3601 -25.3145 -25.2859 -25.2014 + -10.2626 -9.3059 -9.1993 -8.8736 2.7011 3.0954 3.2774 3.6457 + 4.7074 4.9676 5.1799 5.6290 5.9302 6.2469 6.2727 6.6536 + 10.0501 10.0892 10.4284 10.7128 11.0443 11.3359 12.4275 12.8512 + 13.2773 13.7011 15.3005 19.1256 19.9655 22.6786 22.7294 23.0430 + 24.5182 24.6704 25.1777 25.9217 27.0419 28.1406 29.7628 30.1357 + 30.7497 31.2691 31.4097 31.6925 32.1521 33.4023 34.1850 34.2434 + 35.0522 37.3963 37.5826 37.7205 40.6227 41.8286 42.1889 42.6756 + + k = 0.0000-0.3072 0.0000 ( 2752 PWs) bands (ev): + + -49.0029 -48.9507 -25.5931 -25.4041 -25.3600 -25.3133 -25.2861 -25.2014 + -10.2734 -9.3111 -9.2058 -8.8772 2.7217 3.0975 3.2755 3.6447 + 4.7392 4.9700 5.1825 5.6483 5.9625 6.2531 6.2743 6.6590 + 10.0110 10.0798 10.4399 10.7191 11.0475 11.3247 12.4246 12.8336 + 13.2499 13.6859 15.2522 19.1100 20.0007 22.6958 22.7107 23.1139 + 24.5275 24.6647 25.1496 25.9688 26.9631 28.1437 29.7839 30.1470 + 30.7539 31.2199 31.4343 31.6241 32.1558 33.4006 34.1162 34.1545 + 34.9995 37.3842 37.5404 37.8810 40.6896 41.8312 42.1803 42.7508 + + k = 0.0000-0.2970 0.0000 ( 2754 PWs) bands (ev): + + -49.0031 -48.9506 -25.5932 -25.4017 -25.3599 -25.3121 -25.2863 -25.2013 + -10.2841 -9.3162 -9.2121 -8.8808 2.7429 3.0996 3.2736 3.6436 + 4.7689 4.9725 5.1844 5.6696 5.9949 6.2591 6.2759 6.6634 + 9.9717 10.0704 10.4531 10.7262 11.0507 11.3137 12.4218 12.8153 + 13.2219 13.6705 15.2050 19.0949 20.0344 22.6948 22.7133 23.1840 + 24.5366 24.6591 25.1220 26.0157 26.8825 28.1467 29.8061 30.1592 + 30.7577 31.1716 31.4611 31.5554 32.1605 33.3958 34.0485 34.0665 + 34.9465 37.3736 37.5021 38.0417 40.7559 41.8295 42.1716 42.8238 + + k = 0.0000-0.2867 0.0000 ( 2758 PWs) bands (ev): + + -49.0034 -48.9504 -25.5933 -25.3994 -25.3598 -25.3108 -25.2865 -25.2013 + -10.2947 -9.3214 -9.2182 -8.8843 2.7647 3.1016 3.2718 3.6425 + 4.7964 4.9750 5.1856 5.6929 6.0272 6.2648 6.2775 6.6670 + 9.9323 10.0613 10.4682 10.7342 11.0540 11.3027 12.4191 12.7962 + 13.1931 13.6548 15.1589 19.0800 20.0666 22.6817 22.7311 23.2534 + 24.5455 24.6536 25.0951 26.0623 26.8005 28.1498 29.8291 30.1722 + 30.7612 31.1242 31.4867 31.4900 32.1661 33.3880 33.9794 33.9819 + 34.8930 37.3646 37.4678 38.2023 40.8217 41.8241 42.1629 42.8950 + + k = 0.0000-0.2765 0.0000 ( 2762 PWs) bands (ev): + + -49.0036 -48.9503 -25.5934 -25.3970 -25.3598 -25.3096 -25.2867 -25.2013 + -10.3051 -9.3266 -9.2241 -8.8878 2.7869 3.1036 3.2700 3.6415 + 4.8216 4.9776 5.1861 5.7179 6.0595 6.2702 6.2791 6.6697 + 9.8928 10.0523 10.4849 10.7430 11.0572 11.2920 12.4165 12.7763 + 13.1637 13.6389 15.1139 19.0656 20.0971 22.6715 22.7492 23.3219 + 24.5541 24.6483 25.0688 26.1086 26.7176 28.1529 29.8526 30.1859 + 30.7643 31.0778 31.4181 31.5211 32.1724 33.3774 33.8935 33.9167 + 34.8389 37.3568 37.4374 38.3624 40.8870 41.8154 42.1540 42.9644 + + k = 0.0000-0.2663 0.0000 ( 2764 PWs) bands (ev): + + -49.0038 -48.9501 -25.5936 -25.3947 -25.3597 -25.3084 -25.2869 -25.2013 + -10.3154 -9.3317 -9.2298 -8.8912 2.8096 3.1056 3.2683 3.6404 + 4.8446 4.9802 5.1860 5.7445 6.0917 6.2753 6.2808 6.6717 + 9.8534 10.0434 10.5034 10.7528 11.0605 11.2814 12.4141 12.7557 + 13.1338 13.6230 15.0701 19.0515 20.1258 22.6642 22.7674 23.3894 + 24.5624 24.6431 25.0432 26.1545 26.6341 28.1560 29.8763 30.2000 + 30.7672 31.0327 31.3498 31.5546 32.1795 33.3643 33.8089 33.8528 + 34.7842 37.3503 37.4108 38.5219 40.9515 41.8039 42.1452 43.0321 + + k = 0.0000-0.2560 0.0000 ( 2764 PWs) bands (ev): + + -49.0040 -48.9500 -25.5937 -25.3924 -25.3596 -25.3072 -25.2871 -25.2013 + -10.3254 -9.3369 -9.2352 -8.8945 2.8326 3.1076 3.2666 3.6394 + 4.8654 4.9829 5.1851 5.7725 6.1238 6.2802 6.2824 6.6730 + 9.8141 10.0347 10.5234 10.7635 11.0637 11.2710 12.4117 12.7342 + 13.1032 13.6070 15.0276 19.0379 20.1528 22.6601 22.7856 23.4559 + 24.5705 24.6380 25.0184 26.1999 26.5501 28.1591 29.9000 30.2145 + 30.7698 30.9889 31.2820 31.5903 32.1873 33.3489 33.7257 33.7903 + 34.7285 37.3450 37.3878 38.6804 41.0153 41.7901 42.1364 43.0978 + + k = 0.0000-0.2458 0.0000 ( 2764 PWs) bands (ev): + + -49.0042 -48.9499 -25.5938 -25.3901 -25.3596 -25.3060 -25.2873 -25.2014 + -10.3352 -9.3420 -9.2405 -8.8978 2.8558 3.1095 3.2650 3.6384 + 4.8843 4.9856 5.1836 5.8017 6.1557 6.2840 6.2847 6.6736 + 9.7751 10.0262 10.5451 10.7752 11.0669 11.2609 12.4095 12.7119 + 13.0721 13.5912 14.9863 19.0247 20.1779 22.6590 22.8040 23.5212 + 24.5783 24.6330 24.9943 26.2447 26.4661 28.1624 29.9234 30.2292 + 30.7721 30.9467 31.2148 31.6283 32.1955 33.3315 33.6441 33.7293 + 34.6719 37.3407 37.3682 38.8376 41.0781 41.7742 42.1277 43.1607 + + k = 0.0000-0.2355 0.0000 ( 2764 PWs) bands (ev): + + -49.0045 -48.9498 -25.5939 -25.3879 -25.3595 -25.3049 -25.2875 -25.2015 + -10.3448 -9.3470 -9.2455 -8.9009 2.8792 3.1113 3.2635 3.6374 + 4.9013 4.9882 5.1815 5.8317 6.1873 6.2856 6.2889 6.6736 + 9.7364 10.0180 10.5682 10.7877 11.0701 11.2510 12.4074 12.6888 + 13.0404 13.5755 14.9464 19.0119 20.2013 22.6609 22.8222 23.5852 + 24.5858 24.6281 24.9710 26.2888 26.3822 28.1657 29.9464 30.2437 + 30.7741 30.9062 31.1485 31.6685 32.2043 33.3124 33.5641 33.6699 + 34.6143 37.3373 37.3518 38.9935 41.1400 41.7568 42.1192 43.2181 + + k = 0.0000-0.2253 0.0000 ( 2768 PWs) bands (ev): + + -49.0046 -48.9497 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33.4095 33.5562 + 34.4957 37.3279 37.3329 39.2996 41.2602 41.7186 42.1025 43.2824 + + k = 0.0000-0.2048 0.0000 ( 2768 PWs) bands (ev): + + -49.0050 -48.9495 -25.5942 -25.3816 -25.3593 -25.3015 -25.2880 -25.2018 + -10.3719 -9.3617 -9.2592 -8.9097 2.9497 3.1165 3.2591 3.6349 + 4.9424 4.9962 5.1719 5.9250 6.2798 6.2902 6.2993 6.6709 + 9.6234 9.9945 10.6456 10.8307 11.0790 11.2231 12.4016 12.6150 + 12.9430 13.5299 14.8349 18.9765 20.2601 22.6848 22.8762 23.7684 + 24.6066 24.6140 24.9059 26.1336 26.4163 28.1762 30.0118 30.2836 + 30.7791 30.7991 30.9560 31.8023 32.2324 33.2473 33.3351 33.5020 + 34.4347 37.3198 37.3317 39.4494 41.3181 41.6985 42.0945 43.2732 + + k = 0.0000-0.1946 0.0000 ( 2766 PWs) bands (ev): + + -49.0052 -48.9494 -25.5943 -25.3795 -25.3593 -25.3005 -25.2882 -25.2019 + -10.3804 -9.3664 -9.2634 -8.9123 2.9729 3.1181 3.2578 3.6342 + 4.9532 4.9987 5.1677 5.9562 6.2917 6.3021 6.3096 6.6692 + 9.5871 9.9871 10.6737 10.8467 11.0818 11.2145 12.3998 12.5890 + 12.9099 13.5154 14.8007 18.9657 20.2761 22.6984 22.8937 23.8262 + 24.6094 24.6129 24.8859 26.0526 26.4567 28.1799 30.0322 30.2942 + 30.7696 30.7804 30.8947 31.8510 32.2421 33.2239 33.2627 33.4498 + 34.3726 37.3140 37.3311 39.5966 41.3744 41.6779 42.0867 43.2469 + + k = 0.0000-0.1843 0.0000 ( 2770 PWs) bands (ev): + + -49.0054 -48.9493 -25.5944 -25.3776 -25.3593 -25.2995 -25.2884 -25.2021 + -10.3885 -9.3710 -9.2673 -8.9149 2.9959 3.1197 3.2565 3.6335 + 4.9630 5.0012 5.1631 5.9871 6.2932 6.3044 6.3388 6.6674 + 9.5516 9.9801 10.7026 10.8635 11.0844 11.2061 12.3981 12.5625 + 12.8766 13.5014 14.7681 18.9554 20.2904 22.7147 22.9108 23.8820 + 24.6048 24.6189 24.8667 25.9728 26.4961 28.1837 30.0517 30.3024 + 30.7441 30.7815 30.8349 31.9016 32.2519 33.1925 33.2001 33.3995 + 34.3095 37.3102 37.3310 39.7410 41.4289 41.6573 42.0791 43.2123 + + k = 0.0000-0.1741 0.0000 ( 2766 PWs) bands (ev): + + -49.0055 -48.9492 -25.5945 -25.3757 -25.3592 -25.2985 -25.2885 -25.2023 + -10.3963 -9.3754 -9.2710 -8.9173 3.0185 3.1211 3.2554 3.6329 + 4.9716 5.0036 5.1581 6.0175 6.2946 6.3065 6.3672 6.6654 + 9.5171 9.9733 10.7322 10.8810 11.0870 11.1982 12.3965 12.5355 + 12.8433 13.4879 14.7370 18.9456 20.3031 22.7334 22.9275 23.9360 + 24.6003 24.6246 24.8484 25.8946 26.5341 28.1876 30.0704 30.3079 + 30.7231 30.7770 30.7825 31.9541 32.2616 33.1246 33.1761 33.3514 + 34.2454 37.3082 37.3313 39.8824 41.4814 41.6368 42.0719 43.1734 + + k = 0.0000-0.1639 0.0000 ( 2766 PWs) bands (ev): + + -49.0057 -48.9491 -25.5946 -25.3739 -25.3592 -25.2975 -25.2886 -25.2024 + -10.4037 -9.3797 -9.2745 -8.9196 3.0407 3.1225 3.2542 3.6323 + 4.9793 5.0060 5.1528 6.0471 6.2959 6.3081 6.3948 6.6632 + 9.4837 9.9668 10.7624 10.8991 11.0894 11.1906 12.3950 12.5082 + 12.8101 13.4750 14.7075 18.9363 20.3142 22.7543 22.9437 23.9878 + 24.5958 24.6300 24.8309 25.8181 26.5707 28.1916 30.0881 30.3099 + 30.7071 30.7211 30.7834 32.0083 32.2712 33.0592 33.1521 33.3054 + 34.1804 37.3076 37.3319 40.0204 41.5317 41.6165 42.0650 43.1316 + + k = 0.0000-0.1536 0.0000 ( 2760 PWs) bands (ev): + + -49.0058 -48.9490 -25.5947 -25.3722 -25.3591 -25.2966 -25.2888 -25.2026 + -10.4107 -9.3837 -9.2778 -8.9218 3.0622 3.1238 3.2531 3.6318 + 4.9861 5.0083 5.1473 6.0758 6.2972 6.3095 6.4216 6.6611 + 9.4514 9.9607 10.7930 10.9177 11.0917 11.1834 12.3935 12.4807 + 12.7771 13.4627 14.6797 18.9276 20.3240 22.7771 22.9593 24.0375 + 24.5913 24.6350 24.8142 25.7436 26.6059 28.1957 30.1050 30.3083 + 30.6673 30.6965 30.7842 32.0641 32.2807 32.9962 33.1285 33.2617 + 34.1146 37.3084 37.3328 40.1549 41.5795 41.5967 42.0584 43.0877 + + k = 0.0000-0.1434 0.0000 ( 2760 PWs) bands (ev): + + -49.0059 -48.9489 -25.5947 -25.3706 -25.3591 -25.2958 -25.2889 -25.2028 + -10.4174 -9.3876 -9.2808 -8.9238 3.0831 3.1251 3.2521 3.6313 + 4.9922 5.0104 5.1416 6.1034 6.2985 6.3105 6.4473 6.6589 + 9.4204 9.9549 10.8237 10.9367 11.0939 11.1767 12.3921 12.4530 + 12.7445 13.4510 14.6535 18.9194 20.3323 22.8017 22.9742 24.0849 + 24.5868 24.6397 24.7984 25.6715 26.6394 28.1998 30.1209 30.3030 + 30.6159 30.6911 30.7848 32.1215 32.2898 32.9359 33.1053 33.2204 + 34.0479 37.3101 37.3339 40.2854 41.5776 41.6248 42.0522 43.0422 + + k = 0.0000-0.1331 0.0000 ( 2756 PWs) bands (ev): + + -49.0061 -48.9489 -25.5948 -25.3691 -25.3591 -25.2950 -25.2890 -25.2029 + -10.4236 -9.3913 -9.2837 -8.9257 3.1032 3.1262 3.2512 3.6309 + 4.9976 5.0125 5.1358 6.1297 6.2997 6.3112 6.4719 6.6568 + 9.3908 9.9494 10.8543 10.9560 11.0959 11.1703 12.3907 12.4255 + 12.7125 13.4399 14.6291 18.9118 20.3395 22.8276 22.9885 24.1299 + 24.5822 24.6441 24.7834 25.6019 26.6712 28.2040 30.1358 30.2945 + 30.5669 30.6905 30.7854 32.1802 32.2987 32.8785 33.0828 33.1815 + 33.9806 37.3126 37.3352 40.4117 41.5592 41.6672 42.0463 42.9955 + + k = 0.0000-0.1229 0.0000 ( 2760 PWs) bands (ev): + + -49.0062 -48.9488 -25.5949 -25.3676 -25.3590 -25.2942 -25.2891 -25.2031 + -10.4295 -9.3948 -9.2863 -8.9275 3.1223 3.1273 3.2503 3.6306 + 5.0024 5.0144 5.1300 6.1546 6.3008 6.3117 6.4952 6.6548 + 9.3628 9.9442 10.8845 10.9754 11.0978 11.1644 12.3894 12.3982 + 12.6812 13.4296 14.6063 18.9047 20.3455 22.8544 23.0020 24.1725 + 24.5777 24.6482 24.7692 25.5353 26.7012 28.2082 30.1498 30.2834 + 30.5206 30.6939 30.7860 32.2403 32.3071 32.8240 33.0612 33.1451 + 33.9127 37.3157 37.3366 40.5336 41.5417 41.7067 42.0408 42.9478 + + k = 0.0000-0.1127 0.0000 ( 2768 PWs) bands (ev): + + -49.0063 -48.9488 -25.5950 -25.3663 -25.3590 -25.2935 -25.2892 -25.2033 + -10.4349 -9.3980 -9.2887 -8.9291 3.1283 3.1405 3.2495 3.6302 + 5.0066 5.0162 5.1242 6.1780 6.3019 6.3119 6.5172 6.6529 + 9.3365 9.9395 10.9142 10.9947 11.0995 11.1589 12.3715 12.3880 + 12.6509 13.4200 14.5854 18.8981 20.3506 22.8819 23.0146 24.2124 + 24.5730 24.6520 24.7558 25.4720 26.7292 28.2123 30.1627 30.2705 + 30.4772 30.7005 30.7864 32.3014 32.3151 32.7727 33.0405 33.1113 + 33.8443 37.3192 37.3381 40.6506 41.5252 41.7430 42.0357 42.8994 + + k = 0.0000-0.1024 0.0000 ( 2764 PWs) bands (ev): + + -49.0064 -48.9487 -25.5950 -25.3650 -25.3590 -25.2929 -25.2893 -25.2035 + 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41.8056 42.0267 42.8019 + + k = 0.0000-0.0819 0.0000 ( 2764 PWs) bands (ev): + + -49.0066 -48.9486 -25.5951 -25.3628 -25.3589 -25.2918 -25.2895 -25.2038 + -10.4485 -9.4063 -9.2947 -8.9331 3.1308 3.1878 3.2475 3.6295 + 5.0163 5.0208 5.1080 6.2377 6.3045 6.3117 6.5742 6.6481 + 9.2685 9.9274 10.9966 11.0500 11.1039 11.1452 12.2971 12.3838 + 12.5688 13.3959 14.5332 18.8819 20.3610 22.9634 23.0470 24.3156 + 24.5589 24.6613 24.7206 25.3055 26.8007 28.2241 30.1954 30.2283 + 30.3657 30.7310 30.7874 32.3359 32.4904 32.6400 32.9866 33.0261 + 33.6377 37.3308 37.3424 40.9696 41.4828 41.8314 42.0229 42.7538 + + k = 0.0000-0.0717 0.0000 ( 2756 PWs) bands (ev): + + -49.0066 -48.9486 -25.5952 -25.3619 -25.3589 -25.2913 -25.2895 -25.2039 + -10.4521 -9.4085 -9.2962 -8.9342 3.1315 3.2008 3.2470 3.6293 + 5.0187 5.0221 5.1033 6.2538 6.3053 6.3114 6.5898 6.6469 + 9.2500 9.9242 11.0207 11.0667 11.1051 11.1415 12.2752 12.3822 + 12.5454 13.3894 14.5194 18.8776 20.3632 22.9886 23.0558 24.3441 + 24.5542 24.6637 24.7105 25.2591 26.8200 28.2277 30.2041 30.2151 + 30.3354 30.7422 30.7877 32.3416 32.5547 32.6035 32.9718 33.0034 + 33.5689 37.3345 37.3437 41.0636 41.4712 41.8536 42.0195 42.7069 + + k = 0.0000-0.0614 0.0000 ( 2757 PWs) bands (ev): + + -49.0067 -48.9486 -25.5952 -25.3611 -25.3589 -25.2909 -25.2896 -25.2040 + -10.4552 -9.4104 -9.2976 -8.9351 3.1320 3.2123 3.2465 3.6292 + 5.0208 5.0232 5.0990 6.2679 6.3059 6.3111 6.6036 6.6458 + 9.2337 9.9214 11.0426 11.0820 11.1061 11.1383 12.2552 12.3805 + 12.5245 13.3838 14.5075 18.8739 20.3650 23.0120 23.0635 24.3694 + 24.5497 24.6658 24.7012 25.2181 26.8369 28.2309 30.2030 30.2118 + 30.3088 30.7531 30.7879 32.3466 32.5713 32.6191 32.9586 32.9836 + 33.5005 37.3379 37.3449 41.1501 41.4611 41.8718 42.0165 42.6620 + + k = 0.0000-0.0512 0.0000 ( 2761 PWs) bands (ev): + + -49.0067 -48.9485 -25.5952 -25.3604 -25.3589 -25.2905 -25.2896 -25.2041 + -10.4579 -9.4121 -9.2987 -8.9359 3.1325 3.2222 3.2461 3.6291 + 5.0225 5.0241 5.0952 6.2800 6.3064 6.3108 6.6154 6.6448 + 9.2197 9.9190 11.0619 11.0957 11.1069 11.1356 12.2376 12.3787 + 12.5064 13.3791 14.4973 18.8707 20.3663 23.0330 23.0701 24.3915 + 24.5454 24.6676 24.6930 25.1827 26.8513 28.2338 30.1923 30.2182 + 30.2859 30.7630 30.7880 32.3508 32.5436 32.6833 32.9474 32.9667 + 33.4330 37.3409 37.3459 41.2282 41.4525 41.8861 42.0140 42.6203 + + k = 0.0000-0.0410 0.0000 ( 2757 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3599 -25.3589 -25.2903 -25.2897 -25.2042 + -10.4601 -9.4134 -9.2997 -8.9365 3.1329 3.2304 3.2458 3.6290 + 5.0238 5.0248 5.0920 6.2899 6.3069 6.3104 6.6251 6.6441 + 9.2082 9.9171 11.0783 11.1074 11.1076 11.1334 12.2226 12.3769 + 12.4915 13.3751 14.4890 18.8681 20.3673 23.0510 23.0755 24.4100 + 24.5415 24.6691 24.6858 25.1533 26.8631 28.2362 30.1833 30.2236 + 30.2671 30.7717 30.7882 32.3544 32.5205 32.7465 32.9380 32.9529 + 33.3671 37.3436 37.3468 41.2965 41.4453 41.8966 42.0119 42.5830 + + k = 0.0000-0.0307 0.0000 ( 2751 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 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32.9343 + 33.2469 37.3472 37.3480 41.3963 41.4357 41.9075 42.0091 42.5277 + + k = 0.0000-0.0102 0.0000 ( 2743 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3589 -25.3589 -25.2898 -25.2897 -25.2044 + -10.4638 -9.4157 -9.3012 -8.9376 3.1336 3.2443 3.2453 3.6288 + 5.0261 5.0261 5.0865 6.3066 6.3076 6.3098 6.6417 6.6429 + 9.1887 9.9138 11.1069 11.1088 11.1280 11.1297 12.1964 12.3726 + 12.4667 13.3686 14.4752 18.8638 20.3688 23.0831 23.0847 24.4423 + 24.5341 24.6715 24.6726 25.1033 26.8831 28.2405 30.1678 30.2325 + 30.2353 30.7873 30.7884 32.3605 32.4814 32.9053 32.9235 32.9297 + 33.2025 37.3481 37.3483 41.4233 41.4333 41.9093 42.0084 42.5126 + + k = 0.0000 0.0000 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3589 -25.3589 -25.2897 -25.2897 -25.2044 + -10.4640 -9.4158 -9.3013 -8.9376 3.1336 3.2452 3.2453 3.6288 + 5.0262 5.0262 5.0862 6.3077 6.3077 6.3098 6.6428 6.6428 + 9.1874 9.9136 11.1089 11.1089 11.1295 11.1295 12.1946 12.3723 + 12.4651 13.3681 14.4743 18.8635 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PWs) bands (ev): + + -49.0067 -48.9487 -25.5941 -25.3592 -25.3592 -25.2894 -25.2894 -25.2056 + -10.4603 -9.4157 -9.3039 -8.9396 3.1379 3.2462 3.2462 3.6214 + 5.0264 5.0264 5.0986 6.2958 6.2958 6.3008 6.6532 6.6532 + 9.1895 9.9111 11.0850 11.0850 11.1534 11.1534 12.1849 12.3798 + 12.4610 13.3831 14.4725 18.8243 20.4198 23.0909 23.0909 24.3487 + 24.5180 24.6754 24.6754 25.2093 26.8865 28.2303 30.1746 30.1811 + 30.1811 30.8024 30.8024 32.0314 32.3889 32.9552 32.9552 33.1936 + 33.3714 37.3608 37.3608 41.4414 41.4414 41.9023 41.9807 42.5117 + + k = 0.0000 0.0000 0.0511 ( 2741 PWs) bands (ev): + + -49.0066 -48.9488 -25.5935 -25.3595 -25.3595 -25.2891 -25.2891 -25.2064 + -10.4583 -9.4156 -9.3053 -8.9406 3.1402 3.2468 3.2468 3.6173 + 5.0265 5.0265 5.1054 6.2895 6.2895 6.2957 6.6587 6.6587 + 9.1907 9.9098 11.0773 11.0773 11.1612 11.1612 12.1797 12.3837 + 12.4587 13.3913 14.4717 18.8033 20.4473 23.0940 23.0940 24.3046 + 24.5094 24.6775 24.6775 25.2609 26.8876 28.2245 30.1535 30.1535 + 30.1789 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27.4082 27.9472 27.9472 + 29.0012 29.6254 30.8002 30.8002 34.0801 34.0801 35.7964 35.8405 + 37.2176 37.3868 39.3408 39.3408 39.7898 40.8367 40.8367 40.9707 + + k = 0.0000 0.0000 0.5211 ( 2740 PWs) bands (ev): + + -48.9818 -48.9737 -25.4305 -25.3814 -25.3814 -25.3759 -25.2669 -25.2669 + -9.9623 -9.8026 -9.2322 -9.1700 3.3262 3.3262 3.3809 3.3916 + 5.0435 5.0435 5.7159 5.7506 5.8415 5.8415 6.9838 6.9838 + 9.4873 9.5886 10.8630 10.8630 11.3857 11.3857 12.0238 12.1216 + 12.8376 13.0446 16.0953 16.6884 22.8450 22.8488 23.5907 23.5907 + 24.3894 25.0457 25.0457 25.3115 27.2323 27.3907 27.9300 27.9300 + 29.0572 29.5790 30.7990 30.7990 34.0855 34.0855 35.9086 35.9615 + 37.0948 37.2504 39.3936 39.3936 39.8929 40.7863 40.7863 40.8776 + + k = 0.0000 0.0000 0.5313 ( 2744 PWs) bands (ev): + + -48.9810 -48.9745 -25.4251 -25.3816 -25.3816 -25.3814 -25.2667 -25.2667 + -9.9463 -9.8184 -9.2263 -9.1765 3.3268 3.3268 3.3822 3.3913 + 5.0437 5.0437 5.7196 5.7467 5.8392 5.8392 6.9851 6.9851 + 9.4972 9.5784 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39.5280 39.5280 40.2975 40.4947 40.6561 40.6561 + + k = 0.0000 0.0000 0.5722 ( 2756 PWs) bands (ev): + + -48.9777 -48.9777 -25.4033 -25.4033 -25.3818 -25.3818 -25.2665 -25.2665 + -9.8821 -9.8821 -9.2019 -9.2019 3.3279 3.3279 3.3876 3.3876 + 5.0440 5.0440 5.7331 5.7331 5.8350 5.8350 6.9876 6.9876 + 9.5377 9.5377 10.8611 10.8611 11.3878 11.3878 12.0704 12.0704 + 12.9343 12.9343 16.3970 16.3970 22.8449 22.8449 23.6024 23.6024 + 24.8269 24.8269 25.0567 25.0567 27.3076 27.3076 27.8904 27.8904 + 29.3294 29.3294 30.7962 30.7962 34.0977 34.0977 36.4894 36.4894 + 36.5885 36.5885 39.5344 39.5344 40.3966 40.3966 40.6499 40.6499 + + k = 0.0000-0.0102 0.5722 ( 2764 PWs) bands (ev): + + -48.9777 -48.9777 -25.4035 -25.4033 -25.3818 -25.3816 -25.2665 -25.2665 + -9.8821 -9.8818 -9.2019 -9.2018 3.3244 3.3279 3.3878 3.3901 + 5.0429 5.0438 5.7330 5.7348 5.8343 5.8348 6.9867 6.9867 + 9.5380 9.5388 10.8602 10.8610 11.3844 11.3880 12.0709 12.0736 + 12.9344 12.9359 16.3973 16.3976 22.8368 22.8456 23.6020 23.6103 + 24.8209 24.8273 25.0561 25.0622 27.2979 27.3078 27.8895 27.9000 + 29.3295 29.3311 30.7972 30.7972 34.0956 34.0982 36.4893 36.4909 + 36.5870 36.5881 39.5332 39.5363 40.3968 40.3985 40.6495 40.6504 + + k = 0.0000-0.0205 0.5722 ( 2758 PWs) bands (ev): + + -48.9778 -48.9777 -25.4042 -25.4034 -25.3818 -25.3810 -25.2665 -25.2665 + -9.8819 -9.8808 -9.2019 -9.2012 3.3153 3.3280 3.3884 3.3962 + 5.0396 5.0432 5.7329 5.7400 5.8323 5.8344 6.9840 6.9843 + 9.5390 9.5424 10.8574 10.8609 11.3742 11.3884 12.0725 12.0831 + 12.9347 12.9407 16.3983 16.3997 22.8133 22.8475 23.6009 23.6329 + 24.8046 24.8286 25.0546 25.0772 27.2706 27.3085 27.8868 27.9272 + 29.3298 29.3363 30.8004 30.8005 34.0893 34.0997 36.4893 36.4956 + 36.5826 36.5869 39.5299 39.5422 40.3977 40.4043 40.6486 40.6519 + + k = 0.0000-0.0307 0.5722 ( 2752 PWs) bands (ev): + + -48.9778 -48.9777 -25.4054 -25.4035 -25.3817 -25.3802 -25.2665 -25.2665 + -9.8817 -9.8791 -9.2018 -9.2003 3.3026 3.3282 3.3894 3.4039 + 5.0343 5.0422 5.7326 5.7486 5.8290 5.8337 6.9797 6.9802 + 9.5408 9.5482 10.8528 10.8606 11.3580 11.3892 12.0750 12.0983 + 12.9351 12.9487 16.4000 16.4031 22.7770 22.8506 23.5991 23.6679 + 24.7809 24.8307 25.0519 25.0988 27.2296 27.3097 27.8824 27.9680 + 29.3303 29.3450 30.8056 30.8057 34.0788 34.1023 36.4891 36.5034 + 36.5752 36.5849 39.5244 39.5520 40.3991 40.4138 40.6470 40.6545 + + k = 0.0000-0.0410 0.5722 ( 2748 PWs) bands (ev): + + -48.9778 -48.9777 -25.4068 -25.4037 -25.3817 -25.3791 -25.2665 -25.2665 + -9.8813 -9.8768 -9.2017 -9.1990 3.2875 3.3284 3.3908 3.4120 + 5.0271 5.0409 5.7321 5.7603 5.8245 5.8328 6.9736 6.9746 + 9.5432 9.5563 10.8465 10.8602 11.3364 11.3903 12.0785 12.1184 + 12.9358 12.9598 16.4023 16.4079 22.7305 22.8551 23.5966 23.7122 + 24.7527 24.8336 25.0483 25.1242 27.1791 27.3113 27.8763 28.0183 + 29.3309 29.3571 30.8129 30.8130 34.0643 34.1058 36.4888 36.5139 + 36.5650 36.5822 39.5170 39.5657 40.4009 40.4269 40.6447 40.6580 + + k = 0.0000-0.0512 0.5722 ( 2746 PWs) bands (ev): + + 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34.0239 34.1160 36.4880 36.5362 + 36.5424 36.5747 39.4973 39.6042 40.4060 40.4631 40.6385 40.6679 + + k = 0.0000-0.0717 0.5722 ( 2750 PWs) bands (ev): + + -48.9779 -48.9775 -25.4126 -25.4047 -25.3816 -25.3751 -25.2666 -25.2664 + -9.8797 -9.8659 -9.2012 -9.1930 3.2330 3.3295 3.3973 3.4345 + 4.9960 5.0346 5.7287 5.8039 5.8117 5.8281 6.9458 6.9488 + 9.5544 9.5939 10.8190 10.8583 11.2483 11.3953 12.0934 12.1997 + 12.9390 13.0111 16.4134 16.4304 22.5536 22.8760 23.5847 23.8753 + 24.6577 24.8474 25.0313 25.2102 26.9966 27.3189 27.8475 28.1994 + 29.3342 29.4144 30.8467 30.8470 33.9984 34.1228 36.4874 36.5177 + 36.5599 36.5699 39.4854 39.6289 40.4090 40.4858 40.6345 40.6741 + + k = 0.0000-0.0820 0.5722 ( 2750 PWs) bands (ev): + + -48.9779 -48.9774 -25.4148 -25.4051 -25.3815 -25.3736 -25.2666 -25.2664 + -9.8790 -9.8610 -9.2010 -9.1903 3.2125 3.3300 3.4003 3.4408 + 4.9830 5.0318 5.7262 5.7954 5.8260 5.8334 6.9335 6.9374 + 9.5595 9.6106 10.8076 10.8574 11.2138 11.3975 12.0995 12.2312 + 12.9405 13.0338 16.4184 16.4406 22.4872 22.8854 23.5793 23.9327 + 24.6268 24.8536 25.0236 25.2398 26.9305 27.3223 27.8346 28.2647 + 29.3357 29.4403 30.8620 30.8622 33.9698 34.1307 36.4866 36.4967 + 36.5646 36.5789 39.4727 39.6572 40.4122 40.5111 40.6301 40.6812 + + k = 0.0000-0.0922 0.5722 ( 2758 PWs) bands (ev): + + -48.9779 -48.9774 -25.4171 -25.4056 -25.3814 -25.3722 -25.2666 -25.2664 + -9.8782 -9.8554 -9.2008 -9.1872 3.1909 3.3306 3.4037 3.4466 + 4.9692 5.0286 5.7223 5.7866 5.8235 5.8569 6.9198 6.9248 + 9.5652 9.6292 10.7954 10.8565 11.1776 11.4000 12.1060 12.2640 + 12.9423 13.0590 16.4241 16.4521 22.4186 22.8962 23.5732 23.9881 + 24.5988 24.8606 25.0151 25.2694 26.8632 27.3261 27.8200 28.3311 + 29.3374 29.4698 30.8791 30.8793 33.9383 34.1397 36.4733 36.4857 + 36.5588 36.5993 39.4594 39.6888 40.4154 40.5389 40.6253 40.6889 + + k = 0.0000-0.1024 0.5722 ( 2762 PWs) bands (ev): + + -48.9780 -48.9773 -25.4195 -25.4061 -25.3813 -25.3708 -25.2666 -25.2663 + -9.8773 -9.8492 -9.2005 -9.1838 3.1685 3.3312 3.4075 3.4518 + 4.9545 5.0251 5.7163 5.7784 5.8207 5.8819 6.9049 6.9110 + 9.5715 9.6497 10.7825 10.8554 11.1404 11.4028 12.1128 12.2977 + 12.9442 13.0867 16.4305 16.4650 22.3483 22.9081 23.5665 24.0388 + 24.5761 24.8684 25.0056 25.2989 26.7951 27.3304 27.8039 28.3980 + 29.3393 29.5026 30.8980 30.8982 33.9042 34.1500 36.4475 36.4846 + 36.5526 36.6204 39.4456 39.7237 40.4184 40.5690 40.6203 40.6973 + + k = 0.0000-0.1127 0.5722 ( 2762 PWs) bands (ev): + + -48.9780 -48.9772 -25.4220 -25.4067 -25.3812 -25.3694 -25.2666 -25.2663 + -9.8763 -9.8424 -9.2002 -9.1801 3.1452 3.3319 3.4117 3.4563 + 4.9391 5.0213 5.7073 5.7714 5.8176 5.9082 6.8888 6.8962 + 9.5785 9.6719 10.7693 10.8542 11.1024 11.4059 12.1197 12.3318 + 12.9464 13.1166 16.4375 16.4792 22.2769 22.9213 23.5591 24.0812 + 24.5620 24.8769 24.9953 25.3281 26.7266 27.3350 27.7862 28.4652 + 29.3414 29.5388 30.9188 30.9189 33.8678 34.1615 36.4195 36.4834 + 36.5460 36.6420 39.4319 39.7617 40.4209 40.6011 40.6152 40.7063 + + k = 0.0000-0.1229 0.5722 ( 2762 PWs) bands (ev): + + -48.9781 -48.9771 -25.4246 -25.4073 -25.3811 -25.3680 -25.2667 -25.2662 + -9.8753 -9.8350 -9.1999 -9.1760 3.1211 3.3327 3.4163 3.4604 + 4.9232 5.0172 5.6949 5.7662 5.8142 5.9355 6.8716 6.8804 + 9.5860 9.6959 10.7558 10.8529 11.0639 11.4093 12.1268 12.3661 + 12.9489 13.1485 16.4452 16.4947 22.2045 22.9357 23.5511 24.1106 + 24.5610 24.8861 24.9841 25.3572 26.6578 27.3401 27.7670 28.5323 + 29.3438 29.5784 30.9412 30.9412 33.8292 34.1743 36.3893 36.4819 + 36.5392 36.6635 39.4183 39.8028 40.4226 40.6103 40.6351 40.7157 + + k = 0.0000-0.1332 0.5722 ( 2762 PWs) bands (ev): + + -48.9782 -48.9770 -25.4272 -25.4080 -25.3810 -25.3666 -25.2667 -25.2662 + -9.8742 -9.8269 -9.1995 -9.1715 3.0963 3.3335 3.4213 3.4639 + 4.9069 5.0128 5.6790 5.7627 5.8104 5.9636 6.8535 6.8638 + 9.5942 9.7214 10.7422 10.8516 11.0254 11.4128 12.1339 12.4004 + 12.9516 13.1823 16.4536 16.5114 22.1315 22.9514 23.5425 24.1234 + 24.5764 24.8961 24.9722 25.3860 26.5890 27.3455 27.7463 28.5992 + 29.3464 29.6214 30.9652 30.9654 33.7888 34.1885 36.3572 36.4801 + 36.5322 36.6846 39.4051 39.8467 40.4228 40.6059 40.6708 40.7255 + + k = 0.0000-0.1434 0.5722 ( 2762 PWs) bands (ev): + + -48.9782 -48.9768 -25.4299 -25.4088 -25.3809 -25.3653 -25.2668 -25.2661 + -9.8731 -9.8183 -9.1991 -9.1668 3.0709 3.3344 3.4268 3.4669 + 4.8901 5.0081 5.6600 5.7605 5.8063 5.9924 6.8346 6.8464 + 9.6029 9.7483 10.7287 10.8501 10.9869 11.4167 12.1411 12.4344 + 12.9547 13.2176 16.4626 16.5295 22.0579 22.9682 23.5333 24.1192 + 24.6086 24.9067 24.9595 25.4146 26.5204 27.3512 27.7242 28.6656 + 29.3493 29.6676 30.9907 30.9912 33.7468 34.2042 36.3231 36.4780 + 36.5251 36.7048 39.3927 39.8935 40.4210 40.6024 40.7079 40.7357 + + k = 0.0000-0.1537 0.5722 ( 2758 PWs) bands (ev): + + -48.9783 -48.9767 -25.4326 -25.4096 -25.3808 -25.3640 -25.2668 -25.2660 + -9.8719 -9.8090 -9.1988 -9.1617 3.0451 3.3353 3.4326 3.4694 + 4.8731 5.0032 5.6382 5.7593 5.8017 6.0215 6.8151 6.8284 + 9.6122 9.7766 10.7154 10.8485 10.9487 11.4208 12.1483 12.4679 + 12.9580 13.2544 16.4723 16.5489 21.9840 22.9862 23.5235 24.1007 + 24.6547 24.9180 24.9460 25.4430 26.4520 27.3574 27.7008 28.7314 + 29.3524 29.7172 31.0177 31.0185 33.7034 34.2213 36.2873 36.4757 + 36.5180 36.7236 39.3812 39.9429 40.4166 40.6002 40.7459 40.7463 + + k = 0.0000-0.1639 0.5722 ( 2758 PWs) bands (ev): + + -48.9784 -48.9766 -25.4354 -25.4105 -25.3807 -25.3628 -25.2668 -25.2659 + -9.8706 -9.7992 -9.1983 -9.1564 3.0187 3.3363 3.4389 3.4714 + 4.8557 4.9980 5.6139 5.7587 5.7968 6.0509 6.7949 6.8098 + 9.6221 9.8061 10.7024 10.8469 10.9110 11.4251 12.1554 12.5009 + 12.9617 13.2925 16.4827 16.5695 21.9098 23.0054 23.5131 24.0716 + 24.7109 24.9299 24.9319 25.4713 26.3840 27.3638 27.6760 28.7964 + 29.3558 29.7699 31.0462 31.0472 33.6588 34.2400 36.2498 36.4729 + 36.5110 36.7407 39.3710 39.9948 40.4087 40.5997 40.7563 40.7859 + + k = 0.0000-0.1742 0.5722 ( 2762 PWs) bands (ev): + + -48.9784 -48.9764 -25.4382 -25.4114 -25.3805 -25.3616 -25.2669 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40.1059 40.3804 40.6045 40.7768 40.8677 + + k = 0.0000-0.1946 0.5722 ( 2758 PWs) bands (ev): + + -48.9786 -48.9761 -25.4440 -25.4134 -25.3802 -25.3593 -25.2670 -25.2654 + -9.8668 -9.7664 -9.1969 -9.1386 2.9378 3.3395 3.4602 3.4752 + 4.8025 4.9812 5.5271 5.7595 5.7797 6.1385 6.7325 6.7518 + 9.6547 9.9012 10.6666 10.8026 10.8415 11.4393 12.1766 12.5950 + 12.9752 13.4118 16.5180 16.6386 21.6866 23.0699 23.4789 23.9484 + 24.8860 24.9112 24.9692 25.5572 26.1829 27.3851 27.5944 28.9857 + 29.3678 29.9467 31.1391 31.1415 33.5197 34.3058 36.1282 36.4622 + 36.4918 36.7774 39.3494 40.1648 40.3589 40.6099 40.7868 40.9097 + + k = 0.0000-0.2049 0.5722 ( 2754 PWs) bands (ev): + + -48.9787 -48.9759 -25.4469 -25.4145 -25.3801 -25.3583 -25.2670 -25.2653 + -9.8654 -9.7544 -9.1964 -9.1321 2.9105 3.3406 3.4682 3.4757 + 4.7845 4.9753 5.4937 5.7602 5.7731 6.1669 6.7114 6.7320 + 9.6665 9.9346 10.6558 10.7684 10.8396 11.4444 12.1836 12.6245 + 12.9806 13.4527 16.5311 16.6641 21.6122 23.0936 23.4665 23.9004 + 24.8696 24.9829 24.9833 25.5868 26.1171 27.3928 27.5650 29.0466 + 29.3725 30.0116 31.1725 31.1754 33.4721 34.3312 36.0850 36.4577 + 36.4863 36.7834 39.3459 40.2259 40.3321 40.6170 40.7963 40.9521 + + k = 0.0000-0.2151 0.5722 ( 2754 PWs) bands (ev): + + -48.9788 -48.9757 -25.4499 -25.4156 -25.3799 -25.3572 -25.2671 -25.2650 + -9.8641 -9.7419 -9.1959 -9.1254 2.8832 3.3418 3.4758 3.4766 + 4.7663 4.9692 5.4583 5.7612 5.7661 6.1948 6.6904 6.7121 + 9.6788 9.9688 10.6458 10.7355 10.8377 11.4496 12.1905 12.6527 + 12.9865 13.4939 16.5449 16.6907 21.5380 23.1184 23.4536 23.8502 + 24.8527 24.9979 25.0553 25.6174 26.0520 27.4007 27.5346 29.1061 + 29.3776 30.0793 31.2068 31.2102 33.4241 34.3584 36.0406 36.4526 + 36.4814 36.7859 39.3445 40.2890 40.2995 40.6256 40.8054 40.9946 + + k = 0.0000-0.2254 0.5722 ( 2754 PWs) bands (ev): + + -48.9789 -48.9755 -25.4529 -25.4168 -25.3797 -25.3563 -25.2672 -25.2648 + -9.8627 -9.7289 -9.1954 -9.1185 2.8558 3.3430 3.4757 3.4854 + 4.7480 4.9630 5.4208 5.7585 5.7623 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29.4674 + 29.6600 30.9578 31.6390 31.6532 32.8997 34.7743 35.5099 36.3475 + 36.4937 36.5200 39.4564 39.5356 40.7763 40.8337 41.0960 41.3398 + + k = 0.0000-0.3381 0.5722 ( 2772 PWs) bands (ev): + + -48.9804 -48.9730 -25.4864 -25.4321 -25.3774 -25.3485 -25.2681 -25.2606 + -9.8499 -9.5581 -9.1887 -9.0313 2.5780 3.3579 3.4558 3.6121 + 4.5438 4.8914 4.8938 5.6427 5.7831 6.4367 6.4644 6.4934 + 9.8537 10.3962 10.4688 10.5855 10.8219 11.5198 12.2735 12.8909 + 13.1034 13.9531 16.7669 17.0907 20.6651 23.1587 23.2724 23.4897 + 24.6304 25.1903 25.3397 25.6942 26.2891 27.1173 27.5132 29.4796 + 29.7002 31.0412 31.6798 31.7033 32.8543 34.8178 35.4650 36.3321 + 36.4684 36.5029 39.4410 39.4724 40.7938 40.8261 41.1780 41.3229 + + k = 0.0000-0.3483 0.5722 ( 2772 PWs) bands (ev): + + -48.9806 -48.9727 -25.4895 -25.4336 -25.3771 -25.3480 -25.2682 -25.2600 + -9.8490 -9.5406 -9.1881 -9.0229 2.5565 3.3592 3.4526 3.6263 + 4.5254 4.8350 4.8880 5.6292 5.7857 6.4464 6.4487 6.4784 + 9.8699 10.4291 10.4590 10.5851 10.8233 11.5257 12.2806 12.9036 + 13.1156 13.9848 16.7903 17.1297 20.5947 23.0969 23.2557 23.5255 + 24.6116 25.2060 25.2871 25.7212 26.3764 27.0807 27.5237 29.4925 + 29.7387 31.1226 31.7206 31.7566 32.8095 34.8591 35.4242 36.3154 + 36.4125 36.5136 39.3457 39.4875 40.8120 40.8160 41.2612 41.3094 + + k = 0.0000-0.3586 0.5722 ( 2772 PWs) bands (ev): + + -48.9807 -48.9725 -25.4925 -25.4352 -25.3769 -25.3476 -25.2683 -25.2595 + -9.8482 -9.5229 -9.1875 -9.0145 2.5359 3.3606 3.4492 3.6411 + 4.5070 4.7778 4.8824 5.6152 5.7884 6.4336 6.4541 6.4639 + 9.8864 10.4512 10.4605 10.5853 10.8258 11.5314 12.2878 12.9157 + 13.1278 14.0150 16.8145 17.1694 20.5247 23.0349 23.2387 23.5619 + 24.5930 25.2214 25.2356 25.7462 26.4664 27.0441 27.5344 29.5064 + 29.7754 31.2008 31.7613 31.8140 32.7654 34.8952 35.3903 36.2975 + 36.3527 36.5260 39.2504 39.5012 40.8034 40.8308 41.2987 41.3456 + + k = 0.0000-0.3688 0.5722 ( 2764 PWs) bands (ev): + + -48.9809 -48.9722 -25.4955 -25.4368 -25.3766 -25.3472 -25.2684 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39.5221 40.7700 40.8709 41.2829 41.4347 + + k = 0.0000-0.3893 0.5722 ( 2764 PWs) bands (ev): + + -48.9813 -48.9716 -25.5015 -25.4399 -25.3761 -25.3465 -25.2686 -25.2576 + -9.8465 -9.4684 -9.1855 -8.9897 2.4796 3.3644 3.4377 3.6880 + 4.4523 4.6018 4.8669 5.5709 5.7971 6.3913 6.4244 6.4662 + 9.9365 10.4392 10.5424 10.5890 10.8436 11.5478 12.3095 12.9501 + 13.1631 14.0964 16.8918 17.2921 20.3176 22.8476 23.1871 23.6734 + 24.5389 25.0884 25.2648 25.8129 26.7497 26.9362 27.5669 29.5534 + 29.8757 31.4069 31.8821 32.0183 32.6374 34.9315 35.3719 36.1506 + 36.2351 36.5730 38.9722 39.5280 40.7489 40.8920 41.2765 41.4326 + + k = 0.0000-0.3995 0.5722 ( 2772 PWs) bands (ev): + + -48.9815 -48.9713 -25.5044 -25.4415 -25.3758 -25.3462 -25.2687 -25.2569 + -9.8460 -9.4499 -9.1849 -8.9816 2.4629 3.3657 3.4335 3.7045 + 4.4344 4.5421 4.8623 5.5554 5.8003 6.3781 6.4125 6.4665 + 9.9535 10.4388 10.5642 10.5911 10.8541 11.5529 12.3168 12.9612 + 13.1742 14.1203 16.9192 17.3340 20.2496 22.7850 23.1696 23.7110 + 24.5215 25.0418 25.2781 25.8330 26.8477 26.9012 27.5780 29.5710 + 29.9059 31.4636 31.9218 32.0985 32.5963 34.9110 35.4021 36.0762 + 36.2112 36.5919 38.8840 39.5302 40.7246 40.9138 41.2704 41.4291 + + k = 0.0000-0.4098 0.5722 ( 2772 PWs) bands (ev): + + -48.9817 -48.9710 -25.5073 -25.4431 -25.3755 -25.3459 -25.2689 -25.2562 + -9.8457 -9.4314 -9.1842 -8.9737 2.4473 3.3668 3.4292 3.7215 + 4.4166 4.4820 4.8579 5.5396 5.8036 6.3655 6.4012 6.4650 + 9.9705 10.4402 10.5826 10.5937 10.8675 11.5578 12.3241 12.9722 + 13.1849 14.1424 16.9473 17.3762 20.1822 22.7224 23.1520 23.7488 + 24.5046 24.9965 25.2907 25.8523 26.8669 26.9472 27.5891 29.5897 + 29.9345 31.5140 31.9610 32.1849 32.5560 34.8778 35.4469 35.9988 + 36.1857 36.6125 38.7991 39.5282 40.6972 40.9364 41.2641 41.4256 + + k = 0.0000-0.4200 0.5722 ( 2772 PWs) bands (ev): + + -48.9819 -48.9707 -25.5102 -25.4446 -25.3753 -25.3457 -25.2690 -25.2554 + -9.8455 -9.4127 -9.1836 -8.9658 2.4328 3.3680 3.4246 3.7389 + 4.3990 4.4218 4.8539 5.5236 5.8070 6.3534 6.3905 6.4617 + 9.9876 10.4431 10.5966 10.5975 10.8837 11.5625 12.3315 12.9832 + 13.1951 14.1628 16.9763 17.4188 20.1154 22.6599 23.1343 23.7866 + 24.4882 24.9524 25.3024 25.8709 26.8333 27.0483 27.6003 29.6095 + 29.9617 31.5583 31.9997 32.2767 32.5167 34.8358 35.5023 35.9183 + 36.1586 36.6347 38.7178 39.5214 40.6665 40.9594 41.2570 41.4232 + + k = 0.0000-0.4303 0.5722 ( 2776 PWs) bands (ev): + + -48.9821 -48.9704 -25.5131 -25.4462 -25.3750 -25.3455 -25.2691 -25.2547 + -9.8454 -9.3940 -9.1829 -8.9582 2.4195 3.3691 3.4199 3.7567 + 4.3614 4.3815 4.8502 5.5073 5.8105 6.3417 6.3804 6.4568 + 10.0048 10.4475 10.5998 10.6091 10.9027 11.5668 12.3389 12.9944 + 13.2049 14.1815 17.0060 17.4615 20.0493 22.5975 23.1164 23.8244 + 24.4723 24.9096 25.3133 25.8888 26.8006 27.1507 27.6115 29.6304 + 29.9874 31.5969 32.0380 32.3734 32.4782 34.7881 35.5654 35.8349 + 36.1299 36.6585 38.6407 39.5096 40.6325 40.9828 41.2490 41.4229 + + k = 0.0000-0.4405 0.5722 ( 2770 PWs) bands (ev): + + 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32.4040 32.5780 34.6827 35.6602 35.7071 + 36.0679 36.7105 38.5002 39.4702 40.5546 41.0284 41.2299 41.4314 + + k = 0.0000-0.4610 0.5722 ( 2770 PWs) bands (ev): + + -48.9827 -48.9695 -25.5214 -25.4507 -25.3742 -25.3450 -25.2696 -25.2523 + -9.8459 -9.3379 -9.1809 -8.9366 2.3869 3.3720 3.4048 3.8121 + 4.1812 4.3304 4.8414 5.4575 5.8218 6.3094 6.3533 6.4323 + 10.0564 10.4688 10.6109 10.6268 10.9726 11.5781 12.3612 13.0286 + 13.2316 14.2269 17.0997 17.5901 19.8555 22.4120 23.0624 23.9359 + 24.4286 24.7891 25.3401 25.9387 26.7092 27.4656 27.6456 29.6999 + 30.0567 31.6835 32.1495 32.3684 32.6843 34.6269 35.5693 35.7838 + 36.0349 36.7385 38.4375 39.4426 40.5107 41.0480 41.2204 41.4411 + + k = 0.0000-0.4712 0.5722 ( 2770 PWs) bands (ev): + + -48.9830 -48.9691 -25.5241 -25.4522 -25.3739 -25.3449 -25.2697 -25.2514 + -9.8462 -9.3193 -9.1801 -8.9299 2.3786 3.3728 3.3996 3.8309 + 4.1221 4.3138 4.8393 5.4407 5.8258 6.2996 6.3453 6.4211 + 10.0736 10.4781 10.6150 10.6285 10.9986 11.5811 12.3687 13.0404 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26.0233 26.5691 27.7141 28.1245 29.8718 + 30.1649 31.7548 32.1763 32.3548 33.3338 34.2748 34.9822 35.8302 + 36.2987 36.9279 38.1779 39.1795 40.1871 40.9467 41.3078 41.5657 + + k = 0.0000-0.5327 0.5722 ( 2764 PWs) bands (ev): + + -48.9844 -48.9672 -25.5394 -25.4602 -25.3722 -25.3445 -25.2708 -25.2459 + -9.8514 -9.2158 -9.1702 -8.8964 2.3576 3.3656 3.3763 3.7546 + 3.9744 4.2198 4.8362 5.3402 5.8524 6.2499 6.3065 6.3292 + 10.1761 10.5487 10.6146 10.6405 11.1606 11.5900 12.4129 13.1142 + 13.2824 14.2722 17.3436 17.8712 19.4443 21.9972 22.9339 24.1691 + 24.3556 24.5549 25.3607 26.0353 26.5530 27.7254 28.2374 29.9048 + 30.1798 31.7559 32.1480 32.3866 33.4366 34.2150 34.8788 35.8009 + 36.3916 36.9614 38.1544 39.1226 40.1251 40.8953 41.3418 41.5935 + + k = 0.0000-0.5430 0.5722 ( 2760 PWs) bands (ev): + + -48.9847 -48.9668 -25.5417 -25.4614 -25.3719 -25.3445 -25.2709 -25.2450 + -9.8527 -9.2035 -9.1643 -8.8921 2.3590 3.3597 3.3765 3.6999 + 3.9954 4.2051 4.8375 5.3239 5.8572 6.2432 6.3013 6.3105 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35.7386 + 36.7794 37.0925 38.1135 38.8705 39.8655 40.6291 41.4948 41.7034 + + k = 0.0000-0.5839 0.5722 ( 2764 PWs) bands (ev): + + -48.9857 -48.9655 -25.5506 -25.4656 -25.3707 -25.3445 -25.2717 -25.2410 + -9.8598 -9.1858 -9.1122 -8.8791 2.3795 3.3360 3.3766 3.4843 + 4.0889 4.1495 4.8481 5.2604 5.8779 6.2211 6.2293 6.2840 + 10.2591 10.5873 10.6137 10.6592 11.2849 11.5826 12.4478 13.1702 + 13.3231 14.2572 17.5366 18.0107 19.2226 21.7276 22.8415 24.2880 + 24.3351 24.4284 25.3348 26.0857 26.5116 27.7812 28.8103 30.0876 + 30.2444 31.7254 32.0225 32.5339 33.8600 33.9171 34.3457 35.7446 + 36.8799 37.1229 38.1155 38.8027 39.7994 40.5495 41.5363 41.7275 + + k = 0.0000-0.5942 0.5722 ( 2766 PWs) bands (ev): + + -48.9860 -48.9652 -25.5527 -25.4665 -25.3704 -25.3446 -25.2719 -25.2400 + -9.8619 -9.1848 -9.0967 -8.8770 2.3884 3.3301 3.3764 3.4323 + 4.1136 4.1364 4.8522 5.2452 5.8834 6.2077 6.2168 6.2803 + 10.2753 10.5809 10.6261 10.6622 11.3075 11.5793 12.4543 13.1790 + 13.3338 14.2502 17.5768 18.0256 19.1914 21.6774 22.8231 24.3048 + 24.3347 24.4071 25.3258 26.0936 26.5118 27.7922 28.9255 30.1275 + 30.2558 31.7135 32.0005 32.5611 33.8582 33.9164 34.2369 35.7623 + 36.9816 37.1515 38.1219 38.7335 39.7337 40.4655 41.5788 41.7492 + + k = 0.0000-0.6044 0.5722 ( 2758 PWs) bands (ev): + + -48.9863 -48.9648 -25.5547 -25.4673 -25.3702 -25.3446 -25.2721 -25.2389 + -9.8643 -9.1842 -9.0811 -8.8753 2.3986 3.3243 3.3760 3.3814 + 4.1237 4.1388 4.8569 5.2302 5.8890 6.1858 6.2130 6.2769 + 10.2914 10.5742 10.6381 10.6649 11.3293 11.5753 12.4608 13.1866 + 13.3457 14.2419 17.6175 18.0347 19.1660 21.6287 22.8049 24.3189 + 24.3355 24.3872 25.3156 26.1008 26.5151 27.8030 29.0406 30.1684 + 30.2668 31.7004 31.9795 32.5875 33.7997 33.9604 34.1277 35.7929 + 37.0846 37.1780 38.1325 38.6629 39.6687 40.3776 41.6223 41.7678 + + k = 0.0000-0.6147 0.5722 ( 2762 PWs) bands (ev): + + -48.9866 -48.9645 -25.5566 -25.4680 -25.3699 -25.3446 -25.2724 -25.2379 + -9.8668 -9.1838 -9.0657 -8.8741 2.4104 3.3187 3.3315 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0.5531 ( 2758 PWs) bands (ev): + + -48.9868 -48.9642 -25.5580 -25.4688 -25.3697 -25.3444 -25.2725 -25.2372 + -9.8690 -9.1836 -9.0544 -8.8733 2.4202 3.2901 3.3203 3.3751 + 4.0817 4.2048 4.8665 5.2052 5.8914 6.1475 6.2135 6.2715 + 10.3179 10.5635 10.6555 10.6705 11.3643 11.5669 12.4713 13.1971 + 13.3702 14.2243 17.6808 18.0415 19.1408 21.5451 22.7727 24.3270 + 24.3386 24.3697 25.2920 26.1106 26.5314 27.8220 29.2390 30.2437 + 30.2861 31.6730 31.9474 32.6310 33.6951 33.9285 34.0123 35.8806 + 37.1510 37.3383 38.1664 38.5323 39.5580 40.2164 41.6805 41.7847 + + k = 0.0000-0.6259 0.5436 ( 2758 PWs) bands (ev): + + -48.9869 -48.9641 -25.5586 -25.4693 -25.3695 -25.3441 -25.2726 -25.2368 + -9.8704 -9.1837 -9.0487 -8.8729 2.4256 3.2703 3.3207 3.3749 + 4.0621 4.2307 4.8687 5.2002 5.8838 6.1412 6.2188 6.2704 + 10.3226 10.5625 10.6565 10.6736 11.3705 11.5653 12.4733 13.1991 + 13.3768 14.2194 17.6861 18.0466 19.1420 21.5248 22.7650 24.3167 + 24.3435 24.3765 25.2833 26.1115 26.5392 27.8263 29.2808 30.2622 + 30.2910 31.6644 31.9432 32.6395 33.6693 33.8811 34.0201 35.9071 + 37.1310 37.4118 38.1814 38.4988 39.5345 40.1801 41.6714 41.7816 + + k = 0.0000-0.6297 0.5340 ( 2760 PWs) bands (ev): + + -48.9871 -48.9639 -25.5592 -25.4699 -25.3694 -25.3437 -25.2727 -25.2365 + -9.8719 -9.1837 -9.0430 -8.8725 2.4314 3.2504 3.3215 3.3745 + 4.0421 4.2578 4.8711 5.1953 5.8723 6.1366 6.2256 6.2693 + 10.3266 10.5623 10.6566 10.6773 11.3762 11.5637 12.4752 13.2010 + 13.3841 14.2141 17.6882 18.0530 19.1463 21.5033 22.7570 24.3058 + 24.3491 24.3846 25.2733 26.1119 26.5488 27.8309 29.3224 30.2816 + 30.2963 31.6548 31.9401 32.6478 33.6419 33.8320 34.0265 35.9365 + 37.1127 37.4860 38.1997 38.4632 39.5110 40.1426 41.6523 41.7756 + + k = 0.0000-0.6334 0.5245 ( 2762 PWs) bands (ev): + + -48.9872 -48.9637 -25.5598 -25.4706 -25.3693 -25.3432 -25.2728 -25.2362 + -9.8734 -9.1838 -9.0373 -8.8720 2.4374 3.2305 3.3227 3.3742 + 4.0220 4.2854 4.8734 5.1906 5.8571 6.1337 6.2338 6.2681 + 10.3301 10.5627 10.6561 10.6811 11.3813 11.5623 12.4772 13.2028 + 13.3921 14.2082 17.6877 18.0600 19.1535 21.4805 22.7488 24.2950 + 24.3553 24.3932 25.2619 26.1116 26.5598 27.8355 29.3638 30.3017 + 30.3021 31.6445 31.9379 32.6558 33.6133 33.7818 34.0313 35.9688 + 37.0963 37.5605 38.2210 38.4259 39.4876 40.1037 41.6242 41.7668 + + k = 0.0000-0.6372 0.5150 ( 2760 PWs) bands (ev): + + -48.9874 -48.9636 -25.5604 -25.4714 -25.3692 -25.3427 -25.2730 -25.2359 + -9.8751 -9.1839 -9.0316 -8.8715 2.4438 3.2107 3.3242 3.3738 + 4.0019 4.3136 4.8758 5.1860 5.8387 6.1321 6.2431 6.2670 + 10.3330 10.5639 10.6553 10.6849 11.3858 11.5611 12.4790 13.2044 + 13.4007 14.2019 17.6852 18.0670 19.1639 21.4565 22.7403 24.2844 + 24.3622 24.4023 25.2495 26.1108 26.5722 27.8403 29.4050 30.3082 + 30.3223 31.6338 31.9365 32.6634 33.5835 33.7310 34.0343 36.0038 + 37.0815 37.6354 38.2445 38.3881 39.4644 40.0633 41.5885 41.7556 + + k = 0.0000-0.6409 0.5054 ( 2762 PWs) bands (ev): + + -48.9875 -48.9634 -25.5610 -25.4722 -25.3690 -25.3420 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36.9934 + 37.0794 37.6136 38.6496 38.8951 39.0538 39.6940 40.1182 41.8046 + + k = 0.0000-0.7197 0.3052 ( 2764 PWs) bands (ev): + + -48.9899 -48.9608 -25.5658 -25.4892 -25.3669 -25.3274 -25.2750 -25.2335 + -9.9055 -9.1884 -8.9508 -8.8641 2.6240 2.8624 3.3663 3.4111 + 3.6794 4.9115 5.0028 5.1307 5.1691 6.1554 6.2508 6.4443 + 10.3217 10.6303 10.6515 10.7156 11.3847 11.5745 12.5175 13.2030 + 13.6327 14.0169 17.5980 18.0444 19.6979 20.8848 22.6017 24.1581 + 24.5513 24.6050 24.9198 26.0449 26.8471 27.9183 30.0901 30.4483 + 30.5094 31.7011 31.8034 32.7076 33.0417 33.0886 33.7827 36.9933 + 37.1097 37.5961 38.6349 38.9271 39.0322 39.7577 40.0430 41.8094 + + k = 0.0000-0.7235 0.2956 ( 2764 PWs) bands (ev): + + -48.9899 -48.9608 -25.5658 -25.4893 -25.3669 -25.3272 -25.2750 -25.2335 + -9.9057 -9.1885 -8.9503 -8.8640 2.6268 2.8587 3.3662 3.4126 + 3.6766 4.9118 5.0279 5.1304 5.1438 6.1556 6.2507 6.4457 + 10.3215 10.6301 10.6523 10.7157 11.3844 11.5748 12.5179 13.2028 + 13.6353 14.0146 17.5976 18.0434 19.7045 20.8786 22.6008 24.1574 + 24.5523 24.6088 24.9155 26.0442 26.8492 27.9189 30.0964 30.4496 + 30.5077 31.7117 31.7932 32.7070 33.0391 33.0858 33.7785 36.9933 + 37.1292 37.5845 38.6255 38.9564 39.0090 39.8245 39.9695 41.8123 + + k = 0.0000-0.7272 0.2861 ( 2764 PWs) bands (ev): + + -48.9899 -48.9608 -25.5658 -25.4894 -25.3669 -25.3272 -25.2750 -25.2335 + -9.9058 -9.1885 -8.9501 -8.8640 2.6278 2.8574 3.3662 3.4130 + 3.6757 4.9118 5.0392 5.1304 5.1324 6.1557 6.2507 6.4462 + 10.3214 10.6300 10.6526 10.7157 11.3842 11.5749 12.5180 13.2028 + 13.6362 14.0138 17.5975 18.0431 19.7067 20.8766 22.6005 24.1572 + 24.5526 24.6102 24.9140 26.0440 26.8499 27.9190 30.0986 30.4500 + 30.5071 31.7160 31.7891 32.7067 33.0383 33.0848 33.7770 36.9933 + 37.1359 37.5804 38.6223 38.9807 38.9868 39.8825 39.9093 41.8133 + + k = 0.0102-0.7272 0.2861 ( 2762 PWs) bands (ev): + + -48.9899 -48.9608 -25.5658 -25.4894 -25.3670 -25.3272 -25.2750 -25.2335 + -9.9054 -9.1883 -8.9501 -8.8640 2.6278 2.8574 3.3650 3.4131 + 3.6756 4.9097 5.0399 5.1055 5.1580 6.1568 6.2494 6.4465 + 10.3211 10.6225 10.6597 10.7157 11.3840 11.5741 12.5192 13.2046 + 13.6363 14.0141 17.5980 18.0434 19.7066 20.8769 22.5980 24.1569 + 24.5412 24.6226 24.9143 26.0431 26.8518 27.9200 30.0909 30.4570 + 30.5071 31.7130 31.7866 32.7093 33.0387 33.0872 33.7797 36.9857 + 37.1405 37.5804 38.6234 38.9831 38.9852 39.8839 39.9062 41.8094 + + k = 0.0205-0.7272 0.2861 ( 2764 PWs) bands (ev): + + -48.9899 -48.9608 -25.5658 -25.4894 -25.3671 -25.3273 -25.2750 -25.2334 + -9.9045 -9.1877 -8.9499 -8.8639 2.6278 2.8575 3.3616 3.4133 + 3.6752 4.9036 5.0417 5.0803 5.1853 6.1601 6.2457 6.4475 + 10.3202 10.6087 10.6719 10.7160 11.3834 11.5719 12.5228 13.2099 + 13.6366 14.0150 17.5995 18.0444 19.7066 20.8779 22.5906 24.1559 + 24.5189 24.6479 24.9153 26.0407 26.8575 27.9228 30.0696 30.4765 + 30.5072 31.7040 31.7792 32.7167 33.0399 33.0944 33.7876 36.9656 + 37.1520 37.5805 38.6266 38.9804 38.9903 39.8880 39.8969 41.7977 + + k = 0.0307-0.7272 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30.5069 + 30.5392 31.6705 31.7510 32.7441 33.0454 33.1220 33.8190 36.9026 + 37.1814 37.5805 38.6376 38.9621 39.0202 39.8603 39.9038 41.7526 + + k = 0.0512-0.7272 0.2861 ( 2758 PWs) bands (ev): + + -48.9898 -48.9609 -25.5657 -25.4896 -25.3681 -25.3281 -25.2748 -25.2332 + -9.8977 -9.1835 -8.9490 -8.8634 2.6283 2.8577 3.3379 3.4148 + 3.6726 4.8653 5.0086 5.0513 5.2713 6.1807 6.2216 6.4540 + 10.3142 10.5607 10.7092 10.7177 11.3795 11.5577 12.5468 13.2466 + 13.6385 14.0216 17.6099 18.0513 19.7061 20.8848 22.5400 24.1490 + 24.4445 24.7422 24.9216 26.0233 26.8968 27.9425 29.9563 30.5064 + 30.5769 31.6474 31.7309 32.7623 33.0501 33.1419 33.8421 36.8645 + 37.1953 37.5804 38.6442 38.9491 39.0432 39.8335 39.9151 41.7202 + + k = 0.0615-0.7272 0.2861 ( 2758 PWs) bands (ev): + + -48.9898 -48.9609 -25.5657 -25.4898 -25.3687 -25.3285 -25.2747 -25.2330 + -9.8942 -9.1813 -8.9485 -8.8631 2.6285 2.8578 3.3258 3.4156 + 3.6712 4.8472 4.9859 5.0548 5.3012 6.1854 6.2146 6.4573 + 10.3113 10.5436 10.7185 10.7207 11.3777 11.5509 12.5587 13.2653 + 13.6394 14.0251 17.6154 18.0549 19.7059 20.8885 22.5144 24.1455 + 24.4197 24.7767 24.9249 26.0143 26.9172 27.9526 29.9100 30.5053 + 30.6166 31.6212 31.7075 32.7820 33.0564 33.1654 33.8700 36.8235 + 37.2079 37.5802 38.6509 38.9340 39.0718 39.8015 39.9282 41.6821 + + k = 0.0717-0.7272 0.2861 ( 2758 PWs) bands (ev): + + -48.9897 -48.9609 -25.5657 -25.4899 -25.3693 -25.3290 -25.2746 -25.2329 + -9.8901 -9.1788 -8.9479 -8.8628 2.6288 2.8580 3.3119 3.4165 + 3.6695 4.8271 4.9638 5.0582 5.3318 6.1780 6.2188 6.4610 + 10.3080 10.5262 10.7194 10.7316 11.3758 11.5436 12.5723 13.2870 + 13.6406 14.0291 17.6218 18.0591 19.7056 20.8928 22.4850 24.1414 + 24.3949 24.8123 24.9289 26.0037 26.9413 27.9644 29.8615 30.5035 + 30.6573 31.5930 31.6814 32.8021 33.0649 33.1920 33.9024 36.7803 + 37.2189 37.5798 38.6572 38.9170 39.1058 39.7645 39.9427 41.6391 + + k = 0.0819-0.7272 0.2861 ( 2760 PWs) bands (ev): + + -48.9896 -48.9610 -25.5657 -25.4901 -25.3700 -25.3296 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38.6678 38.8791 39.1894 39.6777 39.9751 41.5414 + + k = 0.1024-0.7272 0.2861 ( 2760 PWs) bands (ev): + + -48.9895 -48.9611 -25.5657 -25.4905 -25.3716 -25.3309 -25.2743 -25.2323 + -9.8739 -9.1690 -8.9454 -8.8615 2.6297 2.8585 3.2601 3.4202 + 3.6621 4.7565 4.9007 5.0670 5.4265 6.1168 6.2645 6.4745 + 10.2966 10.4724 10.7226 10.7602 11.3706 11.5199 12.6205 13.3677 + 13.6453 14.0446 17.6470 18.0755 19.7042 20.9100 22.3765 24.1258 + 24.3197 24.9237 24.9442 25.9624 27.0348 28.0088 29.7088 30.4903 + 30.7808 31.5045 31.5921 32.8540 33.1071 33.2882 34.0235 36.6431 + 37.2431 37.5771 38.6719 38.8590 39.2379 39.6286 39.9922 41.4880 + + k = 0.1127-0.7272 0.2861 ( 2760 PWs) bands (ev): + + -48.9894 -48.9611 -25.5657 -25.4908 -25.3726 -25.3316 -25.2741 -25.2321 + -9.8674 -9.1650 -8.9444 -8.8609 2.6301 2.8587 3.2399 3.4216 + 3.6589 4.7303 4.8806 5.0694 5.4589 6.0903 6.2832 6.4795 + 10.2925 10.4541 10.7237 10.7683 11.3694 11.5123 12.6384 13.3991 + 13.6474 14.0509 17.6572 18.0822 19.7037 20.9171 22.3347 24.1196 + 24.2942 24.9504 24.9618 25.9455 27.0728 28.0263 29.6566 30.4821 + 30.8213 31.4766 31.5606 32.8661 33.1274 33.3249 34.0707 36.5963 + 37.2485 37.5754 38.6755 38.8386 39.2900 39.5765 40.0093 41.4327 + + k = 0.1229-0.7272 0.2861 ( 2758 PWs) bands (ev): + + -48.9893 -48.9612 -25.5656 -25.4911 -25.3736 -25.3324 -25.2740 -25.2319 + -9.8602 -9.1608 -8.9433 -8.8604 2.6305 2.8590 3.2186 3.4233 + 3.6553 4.7029 4.8609 5.0717 5.4916 6.0613 6.3029 6.4846 + 10.2885 10.4359 10.7249 10.7756 11.3685 11.5052 12.6570 13.4323 + 13.6497 14.0577 17.6684 18.0894 19.7030 20.9250 22.2905 24.1130 + 24.2685 24.9573 25.0002 25.9272 27.1142 28.0448 29.6042 30.4713 + 30.8610 31.4507 31.5291 32.8752 33.1505 33.3635 34.1209 36.5495 + 37.2529 37.5733 38.6786 38.8182 39.3445 39.5224 40.0263 41.3760 + + k = 0.1332-0.7272 0.2861 ( 2764 PWs) bands (ev): + + -48.9892 -48.9612 -25.5656 -25.4914 -25.3746 -25.3333 -25.2738 -25.2317 + -9.8524 -9.1562 -8.9420 -8.8597 2.6309 2.8592 3.1962 3.4250 + 3.6512 4.6747 4.8417 5.0737 5.5245 6.0300 6.3234 6.4897 + 10.2846 10.4176 10.7260 10.7822 11.3681 11.4987 12.6759 13.4670 + 13.6523 14.0651 17.6805 18.0972 19.7022 20.9335 22.2444 24.1059 + 24.2424 24.9647 25.0385 25.9074 27.1587 28.0643 29.5518 30.4575 + 30.8996 31.4275 31.4983 32.8815 33.1757 33.4040 34.1735 36.5030 + 37.2562 37.5705 38.6815 38.7981 39.3957 39.4717 40.0424 41.3187 + + k = 0.1434-0.7272 0.2861 ( 2766 PWs) bands (ev): + + -48.9890 -48.9613 -25.5656 -25.4917 -25.3757 -25.3343 -25.2736 -25.2314 + -9.8441 -9.1514 -8.9406 -8.8591 2.6313 2.8595 3.1729 3.4268 + 3.6468 4.6456 4.8229 5.0755 5.5576 5.9964 6.3445 6.4948 + 10.2808 10.3995 10.7271 10.7879 11.3683 11.4931 12.6952 13.5027 + 13.6555 14.0729 17.6935 18.1055 19.7013 20.9429 22.1964 24.0985 + 24.2160 24.9726 25.0767 25.8861 27.2063 28.0845 29.4998 30.4404 + 30.9367 31.4075 31.4687 32.8854 33.2024 33.4462 34.2283 36.4571 + 37.2588 37.5671 38.6842 38.7785 39.3885 39.4795 40.0574 41.2615 + + k = 0.1536-0.7272 0.2861 ( 2772 PWs) bands (ev): + + 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32.8874 33.2579 33.5355 34.3426 36.3681 + 37.2617 37.5583 38.6896 38.7424 39.2684 39.6005 40.0816 41.1504 + + k = 0.1741-0.7272 0.2861 ( 2774 PWs) bands (ev): + + -48.9886 -48.9615 -25.5655 -25.4930 -25.3794 -25.3375 -25.2729 -25.2307 + -9.8158 -9.1356 -8.9356 -8.8567 2.6326 2.8603 3.0991 3.4331 + 3.6312 4.5550 4.7688 5.0798 5.6570 5.8830 6.4098 6.5090 + 10.2715 10.3471 10.7301 10.8004 11.3726 11.4822 12.7534 13.6079 + 13.6749 14.0988 17.7377 18.1336 19.6979 20.9754 22.0443 24.0742 + 24.1354 24.9998 25.1892 25.8141 27.3666 28.1472 29.3477 30.3673 + 31.0322 31.3703 31.3973 32.8862 33.2858 33.5824 34.4015 36.3252 + 37.2624 37.5528 38.6924 38.7261 39.2035 39.6659 40.0896 41.0981 + + k = 0.1844-0.7272 0.2861 ( 2776 PWs) bands (ev): + + -48.9885 -48.9616 -25.5655 -25.4935 -25.3807 -25.3386 -25.2727 -25.2304 + -9.8052 -9.1300 -8.9336 -8.8558 2.6329 2.8606 3.0736 3.4354 + 3.6252 4.5240 4.7516 5.0808 5.6900 5.8414 6.4318 6.5131 + 10.2692 10.3305 10.7309 10.8029 11.3755 11.4808 12.7727 13.6326 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-8.8539 2.6334 2.8612 3.0220 3.4402 + 3.6121 4.4615 4.7182 5.0823 5.7529 5.7551 6.4756 6.5198 + 10.2663 10.2994 10.7323 10.8058 11.3836 11.4818 12.8104 13.6544 + 13.7600 14.1279 17.7893 18.1659 19.6930 21.0148 21.8839 24.0477 + 24.0531 25.0316 25.2965 25.7303 27.5503 28.2059 29.2088 30.2620 + 31.0771 31.3681 31.3832 32.8761 33.3659 33.7316 34.5808 36.2051 + 37.2622 37.5326 38.6865 38.6972 39.0078 39.8665 40.0876 40.9658 + + k = 0.2151-0.7272 0.2861 ( 2780 PWs) bands (ev): + + -48.9879 -48.9619 -25.5654 -25.4951 -25.3848 -25.3425 -25.2718 -25.2297 + -9.7708 -9.1123 -8.9266 -8.8529 2.6336 2.8615 2.9962 3.4427 + 3.6050 4.4302 4.7021 5.0825 5.7063 5.7872 6.4972 6.5224 + 10.2657 10.2851 10.7328 10.8062 11.3889 11.4841 12.8288 13.6597 + 13.7993 14.1382 17.8080 18.1776 19.6910 21.0295 21.8295 24.0255 + 24.0385 25.0432 25.3307 25.7000 27.6160 28.2224 29.1674 30.2208 + 31.0761 31.3742 31.3969 32.8712 33.3908 33.7838 34.6401 36.1680 + 37.2618 37.5249 38.6767 38.6935 38.9477 39.9335 40.0758 40.9329 + + k = 0.2253-0.7272 0.2861 ( 2782 PWs) bands (ev): + + -48.9878 -48.9620 -25.5654 -25.4958 -25.3862 -25.3438 -25.2715 -25.2295 + -9.7583 -9.1063 -8.9238 -8.8518 2.6336 2.8618 2.9705 3.4452 + 3.5975 4.3989 4.6863 5.0824 5.6585 5.8187 6.5185 6.5243 + 10.2657 10.2717 10.7333 10.8059 11.3950 11.4877 12.8469 13.6640 + 13.8396 14.1486 17.8275 18.1896 19.6888 21.0449 21.7747 23.9980 + 24.0291 25.0552 25.3642 25.6686 27.6836 28.2364 29.1295 30.1772 + 31.0687 31.3830 31.4184 32.8658 33.4146 33.8373 34.6987 36.1324 + 37.2613 37.5168 38.6686 38.6814 38.8965 40.0001 40.0575 40.9066 + + k = 0.2356-0.7272 0.2861 ( 2782 PWs) bands (ev): + + -48.9876 -48.9621 -25.5654 -25.4964 -25.3876 -25.3452 -25.2711 -25.2293 + -9.7454 -9.1003 -8.9208 -8.8507 2.6334 2.8620 2.9451 3.4478 + 3.5897 4.3679 4.6709 5.0818 5.6097 5.8497 6.5255 6.5395 + 10.2594 10.2664 10.7336 10.8051 11.4018 11.4924 12.8646 13.6679 + 13.8802 14.1593 17.8477 18.2020 19.6864 21.0611 21.7200 23.9705 + 24.0196 25.0675 25.3968 25.6362 27.7528 28.2472 29.0957 30.1316 + 31.0571 31.3942 31.4459 32.8601 33.4373 33.8918 34.7561 36.0983 + 37.2610 37.5087 38.6548 38.6623 38.8606 40.0327 40.0659 40.8872 + + k = 0.2458-0.7272 0.2861 ( 2782 PWs) bands (ev): + + -48.9874 -48.9622 -25.5654 -25.4971 -25.3890 -25.3467 -25.2708 -25.2291 + -9.7321 -9.0943 -8.9176 -8.8496 2.6330 2.8623 2.9202 3.4504 + 3.5816 4.3371 4.6559 5.0805 5.5600 5.8800 6.5260 6.5600 + 10.2482 10.2677 10.7338 10.8037 11.4095 11.4982 12.8819 13.6715 + 13.9209 14.1700 17.8686 18.2148 19.6837 21.0778 21.6653 23.9433 + 24.0099 25.0800 25.4286 25.6030 27.8235 28.2541 29.0667 30.0843 + 31.0429 31.4072 31.4776 32.8543 33.4589 33.9474 34.8120 36.0655 + 37.2608 37.5005 38.6108 38.6577 38.8430 40.0015 40.1306 40.8746 + + k = 0.2561-0.7272 0.2861 ( 2780 PWs) bands (ev): + + -48.9871 -48.9623 -25.5654 -25.4979 -25.3904 -25.3481 -25.2704 -25.2289 + -9.7184 -9.0884 -8.9142 -8.8483 2.6324 2.8626 2.8959 3.4529 + 3.5732 4.3066 4.6413 5.0783 5.5100 5.9095 6.5257 6.5801 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35.9461 + 37.2635 37.4721 38.3499 38.6544 38.8700 39.8303 40.3737 40.8776 + + k = 0.2970-0.7272 0.2861 ( 2778 PWs) bands (ev): + + -48.9862 -48.9629 -25.5653 -25.5014 -25.3958 -25.3543 -25.2688 -25.2284 + -9.6599 -9.0660 -8.8976 -8.8430 2.6249 2.8079 2.8634 3.4619 + 3.5368 4.1901 4.5864 5.0477 5.3202 6.0178 6.5183 6.6550 + 10.2114 10.2845 10.7332 10.7909 11.4595 11.5420 12.9624 13.6883 + 14.1167 14.2242 17.9829 18.2833 19.6661 21.1603 21.4071 23.8113 + 23.9604 25.1373 25.4345 25.5754 28.1883 28.2103 29.0114 29.8374 + 30.9703 31.4840 31.6683 32.8308 33.5533 34.2384 35.0561 35.9184 + 37.2653 37.4668 38.2787 38.6569 38.8867 39.7807 40.4291 40.8873 + + k = 0.3073-0.7272 0.2861 ( 2772 PWs) bands (ev): + + -48.9860 -48.9630 -25.5653 -25.5024 -25.3971 -25.3559 -25.2684 -25.2283 + -9.6445 -9.0608 -8.8928 -8.8416 2.6210 2.7893 2.8635 3.4637 + 3.5272 4.1627 4.5735 5.0286 5.2819 6.0417 6.5152 6.6721 + 10.2083 10.2898 10.7328 10.7875 11.4717 11.5532 12.9775 13.6916 + 14.1534 14.2349 18.0075 18.2979 19.6616 21.1683 21.3673 23.7862 + 23.9503 25.1428 25.4054 25.6025 28.1856 28.2607 29.0183 29.7889 + 30.9591 31.4986 31.7099 32.8292 33.5702 34.2987 35.0956 35.8912 + 37.2677 37.4624 38.2074 38.6604 38.9054 39.7304 40.4820 40.8988 + + k = 0.3175-0.7272 0.2861 ( 2772 PWs) bands (ev): + + -48.9857 -48.9632 -25.5652 -25.5034 -25.3984 -25.3575 -25.2679 -25.2282 + -9.6288 -9.0560 -8.8877 -8.8401 2.6159 2.7727 2.8636 3.4652 + 3.5174 4.1363 4.5610 5.0016 5.2508 6.0639 6.5118 6.6887 + 10.2066 10.2957 10.7322 10.7839 11.4844 11.5650 12.9922 13.6948 + 14.1890 14.2455 18.0326 18.3127 19.6568 21.1642 21.3409 23.7616 + 23.9401 25.1425 25.3817 25.6289 28.1567 28.3316 29.0300 29.7421 + 30.9495 31.5119 31.7522 32.8293 33.5868 34.3594 35.1313 35.8643 + 37.2703 37.4588 38.1366 38.6648 38.9255 39.6803 40.5320 40.9114 + + k = 0.3278-0.7272 0.2861 ( 2770 PWs) bands (ev): + + -48.9855 -48.9633 -25.5652 -25.5044 -25.3996 -25.3592 -25.2675 -25.2282 + -9.6129 -9.0514 -8.8823 -8.8385 2.6096 2.7583 2.8637 3.4663 + 3.5074 4.1109 4.5489 4.9661 5.2276 6.0842 6.5085 6.7045 + 10.2064 10.3022 10.7316 10.7802 11.4978 11.5775 13.0066 13.6979 + 14.2234 14.2560 18.0583 18.3277 19.6516 21.1429 21.3329 23.7377 + 23.9299 25.1341 25.3660 25.6547 28.1242 28.4002 29.0458 29.6976 + 30.9418 31.5236 31.7953 32.8315 33.6031 34.4205 35.1631 35.8377 + 37.2733 37.4559 38.0669 38.6700 38.9468 39.6311 40.5789 40.9244 + + k = 0.3380-0.7272 0.2861 ( 2772 PWs) bands (ev): + + -48.9852 -48.9635 -25.5652 -25.5056 -25.4008 -25.3608 -25.2670 -25.2282 + -9.5967 -9.0470 -8.8767 -8.8369 2.6017 2.7461 2.8637 3.4669 + 3.4973 4.0866 4.5370 4.9230 5.2115 6.1023 6.5055 6.7197 + 10.2076 10.3092 10.7308 10.7764 11.5118 11.5905 13.0209 13.7010 + 14.2565 14.2662 18.0844 18.3430 19.6460 21.1071 21.3407 23.7144 + 23.9195 25.1159 25.3597 25.6799 28.0888 28.4654 29.0650 29.6565 + 30.9359 31.5332 31.8389 32.8361 33.6195 34.4818 35.1907 35.8112 + 37.2761 37.4535 37.9988 38.6759 38.9689 39.5837 40.6227 40.9370 + + k = 0.3482-0.7272 0.2861 ( 2770 PWs) bands (ev): + + -48.9849 -48.9637 -25.5652 -25.5067 -25.4019 -25.3625 -25.2665 -25.2282 + -9.5803 -9.0430 -8.8709 -8.8353 2.5925 2.7362 2.8637 3.4669 + 3.4871 4.0635 4.5254 4.8739 5.2011 6.1179 6.5030 6.7342 + 10.2102 10.3168 10.7300 10.7726 11.5262 11.6040 13.0349 13.7041 + 14.2763 14.2883 18.1110 18.3585 19.6400 21.0630 21.3582 23.6917 + 23.9091 25.0885 25.3624 25.7045 28.0512 28.5258 29.0870 29.6199 + 30.9321 31.5406 31.8831 32.8434 33.6359 34.5433 35.2142 35.7846 + 37.2784 37.4513 37.9330 38.6822 38.9916 39.5387 40.6632 40.9487 + + k = 0.3585-0.7272 0.2861 ( 2768 PWs) bands (ev): + + -48.9847 -48.9638 -25.5651 -25.5079 -25.4030 -25.3641 -25.2660 -25.2282 + -9.5638 -9.0392 -8.8649 -8.8336 2.5821 2.7285 2.8637 3.4664 + 3.4769 4.0418 4.5141 4.8205 5.1947 6.1307 6.5014 6.7480 + 10.2142 10.3248 10.7290 10.7687 11.5412 11.6178 13.0487 13.7070 + 14.2861 14.3188 18.1381 18.3742 19.6336 21.0149 21.3811 23.6699 + 23.8987 25.0539 25.3721 25.7286 28.0118 28.5799 29.1111 29.5895 + 30.9302 31.5455 31.9279 32.8536 33.6525 34.6047 35.2336 35.7578 + 37.2794 37.4489 37.8705 38.6890 39.0145 39.4970 40.7004 40.9587 + + k = 0.3687-0.7272 0.2861 ( 2766 PWs) bands (ev): + + -48.9844 -48.9640 -25.5651 -25.5091 -25.4041 -25.3658 -25.2655 -25.2282 + -9.5471 -9.0357 -8.8586 -8.8318 2.5708 2.7227 2.8635 3.4651 + 3.4666 4.0216 4.5031 4.7641 5.1911 6.1404 6.5012 6.7611 + 10.2196 10.3334 10.7280 10.7649 11.5565 11.6320 13.0624 13.7099 + 14.2957 14.3478 18.1656 18.3901 19.6267 20.9649 21.4073 23.6488 + 23.8881 25.0141 25.3870 25.7522 27.9712 28.6257 29.1368 29.5669 + 30.9304 31.5476 31.9733 32.8669 33.6696 34.6660 35.2490 35.7308 + 37.2781 37.4458 37.8123 38.6960 39.0374 39.4591 40.7343 40.9665 + + k = 0.3790-0.7272 0.2861 ( 2768 PWs) bands (ev): + + -48.9841 -48.9642 -25.5651 -25.5104 -25.4051 -25.3674 -25.2649 -25.2283 + -9.5303 -9.0325 -8.8523 -8.8300 2.5591 2.7184 2.8633 3.4563 + 3.4630 4.0030 4.4924 4.7057 5.1895 6.1467 6.5025 6.7735 + 10.2262 10.3423 10.7269 10.7610 11.5723 11.6466 13.0760 13.7127 + 14.3050 14.3752 18.1935 18.4062 19.6195 20.9139 21.4359 23.6285 + 23.8775 24.9705 25.4055 25.7753 27.9297 28.6611 29.1638 29.5541 + 30.9326 31.5471 32.0192 32.8834 33.6872 34.7269 35.2605 35.7036 + 37.2731 37.4415 37.7601 38.7030 39.0598 39.4258 40.7651 40.9712 + + k = 0.3892-0.7272 0.2861 ( 2774 PWs) bands (ev): + + -48.9838 -48.9644 -25.5651 -25.5117 -25.4060 -25.3691 -25.2644 -25.2284 + -9.5134 -9.0296 -8.8458 -8.8281 2.5471 2.7154 2.8631 3.4460 + 3.4600 3.9861 4.4818 4.6460 5.1893 6.1494 6.5055 6.7852 + 10.2341 10.3516 10.7257 10.7572 11.5884 11.6613 13.0895 13.7154 + 14.3141 14.4012 18.2217 18.4225 19.6117 20.8625 21.4664 23.6091 + 23.8668 24.9242 25.4268 25.7981 27.8876 28.6844 29.1917 29.5526 + 30.9368 31.5438 32.0656 32.9030 33.7054 34.7871 35.2685 35.6760 + 37.2625 37.4353 37.7158 38.7101 39.0816 39.3978 40.7928 40.9722 + + k = 0.3995-0.7272 0.2861 ( 2776 PWs) bands (ev): + + -48.9835 -48.9646 -25.5650 -25.5131 -25.4069 -25.3707 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37.6577 38.7235 39.1214 39.3593 40.8405 40.9604 + + k = 0.4199-0.7272 0.2861 ( 2776 PWs) bands (ev): + + -48.9829 -48.9650 -25.5649 -25.5158 -25.4085 -25.3740 -25.2627 -25.2288 + -9.4624 -9.0225 -8.8261 -8.8222 2.5131 2.7117 2.8619 3.4154 + 3.4447 3.9463 4.4514 4.4623 5.1944 6.1366 6.5256 6.8161 + 10.2641 10.3815 10.7216 10.7461 11.6382 11.7064 13.1301 13.7225 + 14.3397 14.4695 18.3088 18.4727 19.5858 20.7081 21.5665 23.5561 + 23.8339 24.7742 25.5022 25.8642 27.7603 28.6773 29.2786 29.6186 + 30.9613 31.5192 32.2079 32.9799 33.7653 34.9584 35.2773 35.5917 + 37.1829 37.3998 37.6453 38.7295 39.1387 39.3497 40.8612 40.9463 + + k = 0.4302-0.7272 0.2861 ( 2780 PWs) bands (ev): + + -48.9826 -48.9652 -25.5649 -25.5173 -25.4093 -25.3756 -25.2621 -25.2290 + -9.4454 -9.0207 -8.8201 -8.8195 2.5031 2.7117 2.8613 3.4055 + 3.4375 3.9369 4.4005 4.4416 5.1974 6.1261 6.5355 6.8251 + 10.2760 10.3920 10.7201 10.7426 11.6552 11.7216 13.1437 13.7245 + 14.3477 14.4890 18.3384 18.4899 19.5762 20.6570 21.6024 23.5404 + 23.8227 24.7215 25.5304 25.8857 27.7181 28.6526 29.3079 29.6599 + 30.9732 31.5070 32.2564 33.0108 33.7874 35.0089 35.2792 35.5634 + 37.1403 37.3809 37.6429 38.7347 39.1538 39.3468 40.8804 40.9260 + + k = 0.4404-0.7272 0.2861 ( 2784 PWs) bands (ev): + + -48.9823 -48.9654 -25.5648 -25.5187 -25.4100 -25.3772 -25.2615 -25.2292 + -9.4284 -9.0191 -8.8180 -8.8130 2.4940 2.7121 2.8606 3.3957 + 3.4291 3.9295 4.3387 4.4319 5.2010 6.1129 6.5465 6.8334 + 10.2886 10.4026 10.7185 10.7391 11.6722 11.7367 13.1575 13.7263 + 14.3554 14.5069 18.3684 18.5072 19.5661 20.6062 21.6395 23.5256 + 23.8114 24.6678 25.5598 25.9069 27.6762 28.6198 29.3373 29.7073 + 30.9869 31.4933 32.3053 33.0438 33.8107 35.0523 35.2845 35.5350 + 37.0921 37.3580 37.6486 38.7390 39.1663 39.3505 40.8984 40.8991 + + k = 0.4507-0.7272 0.2861 ( 2780 PWs) bands (ev): + + -48.9820 -48.9656 -25.5648 -25.5202 -25.4106 -25.3788 -25.2609 -25.2294 + -9.4116 -9.0177 -8.8158 -8.8066 2.4859 2.7128 2.8598 3.3860 + 3.4197 3.9239 4.2772 4.4224 5.2051 6.0975 6.5585 6.8410 + 10.3019 10.4135 10.7169 10.7357 11.6893 11.7518 13.1714 13.7279 + 14.3628 14.5232 18.3987 18.5248 19.5555 20.5557 21.6776 23.5118 + 23.8000 24.6131 25.5905 25.9279 27.6347 28.5807 29.3666 29.7589 + 31.0023 31.4787 32.3547 33.0787 33.8354 35.0846 35.2975 35.5069 + 37.0400 37.3310 37.6609 38.7423 39.1759 39.3606 40.8656 40.9158 + + k = 0.4609-0.7272 0.2861 ( 2780 PWs) bands (ev): + + -48.9817 -48.9658 -25.5647 -25.5216 -25.4111 -25.3803 -25.2603 -25.2297 + -9.3948 -9.0166 -8.8135 -8.8004 2.4790 2.7138 2.8589 3.3766 + 3.4093 3.9201 4.2160 4.4129 5.2096 6.0801 6.5711 6.8480 + 10.3158 10.4244 10.7151 10.7325 11.7063 11.7668 13.1854 13.7292 + 14.3700 14.5378 18.4293 18.5426 19.5445 20.5056 21.7168 23.4989 + 23.7884 24.5576 25.6224 25.9487 27.5937 28.5367 29.3958 29.8127 + 31.0192 31.4635 32.4045 33.1149 33.8615 35.1023 35.3216 35.4791 + 36.9855 37.3000 37.6782 38.7444 39.1823 39.3765 40.8256 40.9330 + + k = 0.4712-0.7272 0.2861 ( 2776 PWs) bands (ev): + + 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33.1901 33.9181 35.0992 35.3985 35.4257 + 36.8729 37.2272 37.7240 38.7446 39.1846 39.4229 40.7290 40.9680 + + k = 0.4916-0.7272 0.2861 ( 2774 PWs) bands (ev): + + -48.9807 -48.9665 -25.5644 -25.5261 -25.4125 -25.3848 -25.2584 -25.2306 + -9.3454 -9.0145 -8.8064 -8.7827 2.4654 2.7183 2.8556 3.3497 + 3.3728 3.9186 4.0358 4.3847 5.2258 6.0192 6.6109 6.8653 + 10.3600 10.4576 10.7095 10.7233 11.7567 11.8107 13.2287 13.7316 + 14.3900 14.5722 18.5226 18.5972 19.5084 20.3578 21.8403 23.4666 + 23.7528 24.3871 25.7242 26.0103 27.4747 28.3855 29.4819 29.9742 + 31.0782 31.4191 32.5563 33.2283 33.9486 35.0856 35.4006 35.4442 + 36.8163 37.1860 37.7513 38.7426 39.1803 39.4512 40.6744 40.9864 + + k = 0.5019-0.7272 0.2861 ( 2774 PWs) bands (ev): + + -48.9804 -48.9668 -25.5643 -25.5276 -25.4129 -25.3863 -25.2578 -25.2309 + -9.3293 -9.0142 -8.8039 -8.7773 2.4635 2.7201 2.8542 3.3413 + 3.3592 3.9208 3.9776 4.3754 5.2320 5.9967 6.6243 6.8698 + 10.3752 10.4687 10.7075 10.7204 11.7731 11.8248 13.2436 13.7317 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-8.7672 2.4639 2.7244 2.8510 3.3255 + 3.3301 3.8626 3.9305 4.3566 5.2456 5.9497 6.6510 6.8772 + 10.4057 10.4907 10.7032 10.7149 11.8050 11.8520 13.2740 13.7308 + 14.4082 14.5932 18.6179 18.6538 19.4682 20.2138 21.9721 23.4433 + 23.7159 24.2122 25.8344 26.0711 27.3628 28.2183 29.5656 30.1143 + 31.1467 31.3867 32.7108 33.3409 34.0475 35.0226 35.3359 35.5839 + 36.6503 37.0488 37.8453 38.7276 39.1452 39.5371 40.5076 41.0456 + + k = 0.5326-0.7272 0.2861 ( 2778 PWs) bands (ev): + + -48.9794 -48.9675 -25.5638 -25.5321 -25.4137 -25.3904 -25.2558 -25.2321 + -9.2828 -9.0148 -8.7960 -8.7627 2.4663 2.7267 2.8491 3.3146 + 3.3181 3.8078 3.9362 4.3471 5.2530 5.9254 6.6640 6.8801 + 10.4209 10.5015 10.7009 10.7123 11.8204 11.8650 13.2897 13.7297 + 14.4139 14.5974 18.6501 18.6731 19.4539 20.1667 22.0178 23.4375 + 23.7033 24.1532 25.8727 26.0913 27.3275 28.1607 29.5930 30.1528 + 31.1709 31.3806 32.7626 33.3769 34.0822 34.9974 35.3192 35.6280 + 36.5972 37.0001 37.8800 38.7197 39.1266 39.5587 40.4592 41.0663 + + k = 0.5429-0.7272 0.2861 ( 2778 PWs) bands (ev): + + -48.9791 -48.9678 -25.5636 -25.5335 -25.4138 -25.3917 -25.2551 -25.2325 + -9.2679 -9.0154 -8.7932 -8.7584 2.4701 2.7292 2.8471 3.2986 + 3.3111 3.7544 3.9429 4.3375 5.2609 5.9008 6.6767 6.8824 + 10.4360 10.5122 10.6986 10.7097 11.8353 11.8775 13.3055 13.7282 + 14.4195 14.6003 18.6825 18.6926 19.4392 20.1200 22.0642 23.4328 + 23.6905 24.0941 25.9117 26.1114 27.2932 28.1025 29.6201 30.1862 + 31.1956 31.3773 32.8145 33.4116 34.1171 34.9710 35.3060 35.6697 + 36.5456 36.9507 37.9160 38.7104 39.1049 39.5721 40.4197 41.0870 + + k = 0.5531-0.7272 0.2861 ( 2780 PWs) bands (ev): + + -48.9787 -48.9680 -25.5633 -25.5350 -25.4139 -25.3930 -25.2544 -25.2329 + -9.2533 -9.0162 -8.7904 -8.7546 2.4755 2.7319 2.8449 3.2819 + 3.3045 3.7028 3.9506 4.3279 5.2693 5.8760 6.6892 6.8842 + 10.4507 10.5227 10.6961 10.7072 11.8498 11.8895 13.3216 13.7261 + 14.4250 14.6020 18.7123 18.7151 19.4242 20.0739 22.1115 23.4290 + 23.6775 24.0349 25.9512 26.1314 27.2601 28.0439 29.6470 30.2142 + 31.2206 31.3771 32.8663 33.4449 34.1517 34.9436 35.2965 35.7087 + 36.4958 36.9011 37.9532 38.6997 39.0804 39.5744 40.3921 41.1073 + + k = 0.5633-0.7272 0.2861 ( 2780 PWs) bands (ev): + + -48.9784 -48.9683 -25.5631 -25.5364 -25.4140 -25.3943 -25.2537 -25.2334 + -9.2392 -9.0173 -8.7876 -8.7510 2.4824 2.7346 2.8426 3.2643 + 3.2983 3.6531 3.9589 4.3181 5.2780 5.8511 6.7013 6.8855 + 10.4652 10.5330 10.6936 10.7048 11.8637 11.9011 13.3378 13.7236 + 14.4304 14.6025 18.7321 18.7477 19.4088 20.0282 22.1595 23.4262 + 23.6643 23.9757 25.9911 26.1514 27.2282 27.9851 29.6738 30.2366 + 31.2457 31.3799 32.9180 33.4765 34.1854 34.9155 35.2916 35.7445 + 36.4481 36.8515 37.9915 38.6877 39.0535 39.5636 40.3788 41.1267 + + k = 0.5736-0.7272 0.2861 ( 2780 PWs) bands (ev): + + -48.9781 -48.9686 -25.5628 -25.5378 -25.4140 -25.3955 -25.2531 -25.2339 + -9.2254 -9.0187 -8.7847 -8.7478 2.4907 2.7375 2.8401 3.2458 + 3.2926 3.6059 3.9679 4.3082 5.2873 5.8261 6.7131 6.8863 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35.8486 + 36.2818 36.6610 38.1542 38.6313 38.9283 39.4034 40.4580 41.1859 + + k = 0.6146-0.7272 0.2861 ( 2784 PWs) bands (ev): + + -48.9767 -48.9697 -25.5614 -25.5431 -25.4136 -25.4000 -25.2503 -25.2360 + -9.1747 -9.0265 -8.7727 -8.7389 2.5397 2.7505 2.8283 3.1569 + 3.2743 3.4473 4.0091 4.2673 5.3293 5.7278 6.7567 6.8847 + 10.5313 10.5805 10.6792 10.6925 11.9243 11.9496 13.4214 13.7021 + 14.4570 14.5910 18.8337 18.9110 19.3298 19.8072 22.4102 23.4258 + 23.5845 23.6925 26.1901 26.2503 27.0942 27.6921 29.8049 30.2702 + 31.3667 31.4307 33.1704 33.6046 34.3222 34.7706 35.3491 35.8634 + 36.2478 36.6163 38.1968 38.6165 38.8946 39.3457 40.4998 41.1936 + + k = 0.6248-0.7272 0.2861 ( 2780 PWs) bands (ev): + + -48.9764 -48.9700 -25.5610 -25.5444 -25.4134 -25.4010 -25.2496 -25.2365 + -9.1631 -9.0292 -8.7697 -8.7376 2.5558 2.7542 2.8249 3.1298 + 3.2711 3.4169 4.0204 4.2566 5.3412 5.7040 6.7666 6.8831 + 10.5429 10.5890 10.6759 10.6899 11.9343 11.9572 13.4383 13.6959 + 14.4624 14.5865 18.8542 18.9428 19.3145 19.7646 22.4623 23.4284 + 23.5564 23.6483 26.2278 26.2695 27.0742 27.6346 29.8307 30.2638 + 31.3888 31.4448 33.2187 33.6227 34.3413 34.7417 35.3780 35.8735 + 36.2174 36.5730 38.2402 38.6022 38.8606 39.2855 40.5458 41.1977 + + k = 0.6350-0.7272 0.2861 ( 2778 PWs) bands (ev): + + -48.9760 -48.9703 -25.5606 -25.5456 -25.4132 -25.4020 -25.2489 -25.2371 + -9.1521 -9.0322 -8.7667 -8.7367 2.5734 2.7579 2.8214 3.1008 + 3.2684 3.3904 4.0319 4.2458 5.3536 5.6805 6.7762 6.8812 + 10.5541 10.5973 10.6724 10.6872 11.9435 11.9641 13.4551 13.6890 + 14.4679 14.5814 18.8748 18.9737 19.3000 19.7225 22.5150 23.4317 + 23.5167 23.6159 26.2638 26.2885 27.0575 27.5778 29.8564 30.2540 + 31.4098 31.4590 33.2658 33.6378 34.3579 34.7131 35.4118 35.8790 + 36.1910 36.5308 38.2841 38.5888 38.8268 39.2242 40.5945 41.1978 + + k = 0.6453-0.7272 0.2861 ( 2778 PWs) bands (ev): + + -48.9757 -48.9706 -25.5601 -25.5468 -25.4129 -25.4030 -25.2482 -25.2377 + -9.1415 -9.0354 -8.7637 -8.7361 2.5924 2.7618 2.8176 3.0701 + 3.2663 3.3676 4.0437 4.2348 5.3665 5.6574 6.7853 6.8787 + 10.5646 10.6051 10.6688 10.6845 11.9520 11.9702 13.4718 13.6814 + 14.4735 14.5758 18.8954 19.0032 19.2870 19.6809 22.5682 23.4358 + 23.4674 23.5934 26.2974 26.3070 27.0445 27.5219 29.8820 30.2414 + 31.4295 31.4726 33.3116 33.6496 34.3726 34.6849 35.4496 35.8800 + 36.1689 36.4897 38.3287 38.5770 38.7935 39.1630 40.6446 41.1938 + + k = 0.6555-0.7272 0.2861 ( 2778 PWs) bands (ev): + + -48.9754 -48.9709 -25.5596 -25.5479 -25.4126 -25.4039 -25.2475 -25.2383 + -9.1314 -9.0390 -8.7608 -8.7359 2.6129 2.7660 2.8137 3.0381 + 3.2649 3.3482 4.0556 4.2236 5.3801 5.6348 6.7941 6.8759 + 10.5746 10.6126 10.6650 10.6815 11.9596 11.9756 13.4884 13.6730 + 14.4793 14.5698 18.9159 19.0301 19.2765 19.6400 22.6220 23.4132 + 23.4407 23.5762 26.3250 26.3280 27.0359 27.4670 29.9075 30.2264 + 31.4478 31.4853 33.3558 33.6578 34.3860 34.6572 35.4905 35.8768 + 36.1516 36.4493 38.3739 38.5671 38.7612 39.1023 40.6952 41.1855 + + k = 0.6658-0.7272 0.2861 ( 2774 PWs) bands (ev): + + -48.9750 -48.9712 -25.5590 -25.5490 -25.4122 -25.4048 -25.2468 -25.2389 + -9.1219 -9.0430 -8.7579 -8.7360 2.6347 2.7703 2.8095 3.0053 + 3.2641 3.3317 4.0677 4.2123 5.3943 5.6127 6.8025 6.8726 + 10.5840 10.6196 10.6609 10.6785 11.9665 11.9801 13.5047 13.6640 + 14.4851 14.5636 18.9363 19.0531 19.2700 19.5996 22.6763 23.3568 + 23.4462 23.5615 26.3423 26.3549 27.0324 27.4134 29.9329 30.2094 + 31.4644 31.4966 33.3981 33.6620 34.3987 34.6303 35.5331 35.8699 + 36.1396 36.4097 38.4195 38.5597 38.7302 39.0428 40.7454 41.1729 + + k = 0.6760-0.7272 0.2861 ( 2772 PWs) bands (ev): + + -48.9747 -48.9715 -25.5584 -25.5501 -25.4118 -25.4056 -25.2461 -25.2395 + -9.1128 -9.0473 -8.7551 -8.7365 2.6578 2.7750 2.8051 2.9721 + 3.2640 3.3178 4.0799 4.2008 5.4090 5.5912 6.8105 6.8690 + 10.5929 10.6263 10.6567 10.6752 11.9724 11.9838 13.5207 13.6542 + 14.4912 14.5571 18.9564 19.0700 19.2696 19.5600 22.7311 23.2996 + 23.4525 23.5483 26.3587 26.3774 27.0346 27.3614 29.9581 30.1907 + 31.4792 31.5062 33.4384 33.6621 34.4114 34.6041 35.5764 35.8595 + 36.1332 36.3706 38.4657 38.5551 38.7010 38.9847 40.7948 41.1561 + + k = 0.6862-0.7272 0.2861 ( 2770 PWs) bands (ev): + + -48.9744 -48.9718 -25.5577 -25.5511 -25.4114 -25.4064 -25.2454 -25.2401 + -9.1042 -9.0519 -8.7524 -8.7373 2.6818 2.7802 2.8003 2.9391 + 3.2647 3.3061 4.0921 4.1891 5.4244 5.5702 6.8181 6.8649 + 10.6012 10.6324 10.6522 10.6717 11.9775 11.9866 13.5364 13.6437 + 14.4973 14.5504 18.9763 19.0791 19.2773 19.5210 22.7864 23.2419 + 23.4594 23.5360 26.3738 26.3950 27.0431 27.3113 29.9832 30.1706 + 31.4921 31.5139 33.4762 33.6579 34.4247 34.5789 35.6189 35.8459 + 36.1330 36.3321 38.5120 38.5537 38.6742 38.9280 40.8428 41.1351 + + k = 0.6965-0.7272 0.2861 ( 2776 PWs) bands (ev): + + -48.9740 -48.9721 -25.5571 -25.5521 -25.4109 -25.4072 -25.2447 -25.2408 + -9.0961 -9.0570 -8.7499 -8.7384 2.7065 2.7862 2.7951 2.9067 + 3.2662 3.2964 4.1044 4.1773 5.4404 5.5498 6.8253 6.8604 + 10.6090 10.6377 10.6480 10.6680 11.9818 11.9885 13.5517 13.6324 + 14.5036 14.5436 18.9956 19.0798 19.2933 19.4830 22.8422 23.1842 + 23.4670 23.5245 26.3874 26.4072 27.0580 27.2635 30.0081 30.1494 + 31.5029 31.5194 33.5114 33.6493 34.4390 34.5547 35.6594 35.8294 + 36.1392 36.2947 38.5558 38.5574 38.6513 38.8727 40.8891 41.1101 + + k = 0.7067-0.7272 0.2861 ( 2776 PWs) bands (ev): + + -48.9737 -48.9724 -25.5563 -25.5530 -25.4104 -25.4079 -25.2441 -25.2414 + -9.0884 -9.0624 -8.7475 -8.7397 2.7308 2.7890 2.7939 2.8756 + 3.2685 3.2882 4.1167 4.1654 5.4571 5.5300 6.8321 6.8556 + 10.6163 10.6393 10.6469 10.6640 11.9851 11.9896 13.5666 13.6205 + 14.5100 14.5368 19.0144 19.0737 19.3164 19.4460 22.8984 23.1265 + 23.4752 23.5135 26.3990 26.4143 27.0793 27.2185 30.0327 30.1273 + 31.5115 31.5226 33.5436 33.6364 34.4545 34.5318 35.6969 35.8098 + 36.1520 36.2589 38.5614 38.5942 38.6406 38.8189 40.9331 41.0814 + + k = 0.7170-0.7272 0.2861 ( 2778 PWs) bands (ev): + + -48.9734 -48.9728 -25.5556 -25.5539 -25.4098 -25.4086 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38.5822 38.5822 38.7163 38.7163 41.0133 41.0133 + + k = 0.7237-0.7237 0.2950 ( 2777 PWs) bands (ev): + + -48.9732 -48.9729 -25.5551 -25.5544 -25.4095 -25.4089 -25.2430 -25.2424 + -9.0777 -9.0715 -8.7441 -8.7423 2.7608 2.7768 2.8121 2.8355 + 3.2739 3.2787 4.1357 4.1478 5.4827 5.5001 6.8424 6.8480 + 10.6222 10.6271 10.6574 10.6625 11.9885 11.9896 13.5882 13.6012 + 14.5201 14.5264 19.0397 19.0557 19.3620 19.3920 22.9841 23.0397 + 23.4887 23.4993 26.4067 26.4082 27.1262 27.1666 30.0690 30.0921 + 31.5208 31.5220 33.5838 33.6077 34.4819 34.4987 35.7476 35.7749 + 36.1840 36.2120 38.5659 38.5720 38.7048 38.7574 40.9932 41.0284 + + k = 0.7202-0.7202 0.3040 ( 2774 PWs) bands (ev): + + -48.9734 -48.9728 -25.5555 -25.5540 -25.4098 -25.4086 -25.2433 -25.2421 + -9.0807 -9.0688 -8.7450 -8.7415 2.7495 2.7840 2.8008 2.8509 + 3.2719 3.2818 4.1310 4.1556 5.4715 5.5059 6.8412 6.8522 + 10.6105 10.6193 10.6639 10.6746 11.9878 11.9897 13.5818 13.6072 + 14.5170 14.5293 19.0283 19.0623 19.3514 19.4071 22.9567 23.0677 + 23.4848 23.5078 26.3822 26.3946 27.1206 27.2117 30.0558 30.1024 + 31.5198 31.5202 33.5647 33.6149 34.4759 34.5056 35.7353 35.7895 + 36.1750 36.2333 38.5345 38.5438 38.7133 38.8172 40.9689 41.0369 + + k = 0.7167-0.7167 0.3129 ( 2772 PWs) bands (ev): + + -48.9735 -48.9726 -25.5558 -25.5536 -25.4101 -25.4083 -25.2436 -25.2419 + -9.0837 -9.0663 -8.7460 -8.7408 2.7373 2.7883 2.7921 2.8674 + 3.2703 3.2854 4.1271 4.1647 5.4588 5.5097 6.8412 6.8575 + 10.5975 10.6100 10.6717 10.6878 11.9870 11.9895 13.5755 13.6129 + 14.5141 14.5319 19.0146 19.0683 19.3443 19.4217 22.9300 23.0955 + 23.4818 23.5184 26.3447 26.3737 27.1224 27.2709 30.0415 30.1119 + 31.5156 31.5200 33.5407 33.6192 34.4720 34.5108 35.7241 35.8044 + 36.1689 36.2600 38.4979 38.5095 38.7322 38.8836 40.9409 41.0387 + + k = 0.7131-0.7131 0.3218 ( 2778 PWs) bands (ev): + + -48.9736 -48.9725 -25.5561 -25.5533 -25.4103 -25.4080 -25.2439 -25.2416 + -9.0866 -9.0641 -8.7469 -8.7403 2.7250 2.7763 2.7995 2.8843 + 3.2690 3.2894 4.1241 4.1751 5.4447 5.5114 6.8423 6.8636 + 10.5842 10.5999 10.6799 10.7011 11.9861 11.9891 13.5693 13.6182 + 14.5113 14.5343 18.9988 19.0735 19.3404 19.4357 22.9043 23.1224 + 23.4803 23.5309 26.2978 26.3463 27.1308 27.3400 30.0259 30.1205 + 31.5094 31.5202 33.5122 33.6204 34.4699 34.5143 35.7142 35.8196 + 36.1658 36.2920 38.4615 38.4724 38.7561 38.9526 40.9092 41.0333 + + k = 0.7096-0.7096 0.3308 ( 2776 PWs) bands (ev): + + -48.9738 -48.9724 -25.5563 -25.5529 -25.4105 -25.4076 -25.2441 -25.2414 + -9.0894 -9.0622 -8.7478 -8.7399 2.7128 2.7636 2.8077 2.9014 + 3.2680 3.2936 4.1219 4.1866 5.4292 5.5113 6.8445 6.8705 + 10.5708 10.5895 10.6882 10.7142 11.9850 11.9884 13.5632 13.6231 + 14.5087 14.5365 18.9813 19.0778 19.3393 19.4492 22.8799 23.1480 + 23.4808 23.5450 26.2447 26.3134 27.1448 27.4160 30.0091 30.1285 + 31.5015 31.5208 33.4797 33.6186 34.4690 34.5161 35.7056 35.8350 + 36.1655 36.3294 38.4280 38.4336 38.7829 39.0229 40.8740 41.0210 + + k = 0.7061-0.7061 0.3397 ( 2781 PWs) bands (ev): + + -48.9739 -48.9723 -25.5565 -25.5526 -25.4108 -25.4073 -25.2443 -25.2412 + -9.0921 -9.0606 -8.7487 -8.7396 2.7007 2.7506 2.8162 2.9185 + 3.2673 3.2982 4.1205 4.1992 5.4123 5.5093 6.8476 6.8782 + 10.5574 10.5789 10.6965 10.7270 11.9838 11.9875 13.5573 13.6274 + 14.5064 14.5385 18.9627 19.0812 19.3406 19.4622 22.8570 23.1714 + 23.4842 23.5606 26.1875 26.2761 27.1634 27.4966 29.9911 30.1358 + 31.4922 31.5216 33.4438 33.6137 34.4689 34.5164 35.6983 35.8506 + 36.1678 36.3722 38.3935 38.3983 38.8116 39.0937 40.8356 41.0019 + + k = 0.7026-0.7026 0.3487 ( 2785 PWs) bands (ev): + + -48.9740 -48.9722 -25.5567 -25.5523 -25.4110 -25.4070 -25.2445 -25.2411 + -9.0947 -9.0593 -8.7496 -8.7394 2.6887 2.7374 2.8250 2.9355 + 3.2671 3.3029 4.1201 4.2128 5.3943 5.5056 6.8516 6.8866 + 10.5441 10.5682 10.7048 10.7394 11.9825 11.9863 13.5514 13.6312 + 14.5042 14.5403 18.9433 19.0836 19.3439 19.4747 22.8356 23.1918 + 23.4914 23.5774 26.1277 26.2353 27.1858 27.5801 29.9718 30.1424 + 31.4816 31.5227 33.4053 33.6055 34.4692 34.5151 35.6924 35.8667 + 36.1721 36.4201 38.3523 38.3732 38.8417 39.1645 40.7941 40.9766 + + k = 0.6991-0.6991 0.3576 ( 2787 PWs) bands (ev): + + -48.9741 -48.9721 -25.5568 -25.5520 -25.4111 -25.4067 -25.2447 -25.2409 + -9.0973 -9.0583 -8.7504 -8.7393 2.6771 2.7241 2.8342 2.9523 + 3.2672 3.3079 4.1204 4.2274 5.3751 5.5002 6.8565 6.8956 + 10.5311 10.5573 10.7129 10.7513 11.9810 11.9849 13.5458 13.6345 + 14.5024 14.5419 18.9235 19.0850 19.3488 19.4866 22.8161 23.2082 + 23.5030 23.5954 26.0663 26.1920 27.2110 27.6653 29.9513 30.1483 + 31.4699 31.5238 33.3648 33.5942 34.4694 34.5123 35.6879 35.8835 + 36.1780 36.4730 38.3098 38.3531 38.8729 39.2348 40.7497 40.9457 + + k = 0.6956-0.6956 0.3665 ( 2793 PWs) bands (ev): + + -48.9742 -48.9720 -25.5569 -25.5518 -25.4113 -25.4064 -25.2448 -25.2408 + -9.0997 -9.0576 -8.7514 -8.7394 2.6657 2.7107 2.8436 2.9688 + 3.2678 3.3130 4.1217 4.2429 5.3550 5.4932 6.8621 6.9050 + 10.5183 10.5465 10.7208 10.7627 11.9794 11.9832 13.5402 13.6372 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-8.7399 2.6437 2.6841 2.8636 3.0005 + 3.2707 3.3236 4.1269 4.2759 5.3125 5.4752 6.8753 6.9247 + 10.4935 10.5249 10.7361 10.7837 11.9756 11.9791 13.5296 13.6405 + 14.4985 14.5459 18.8652 19.0819 19.3706 19.5196 22.7686 23.2304 + 23.5680 23.6558 25.8796 26.0526 27.2982 27.9214 29.8843 30.1628 + 31.4307 31.5277 33.2372 33.5410 34.4667 34.4965 35.6829 35.9397 + 36.2002 36.6596 38.1754 38.3259 38.9698 39.4393 40.6022 40.8256 + + k = 0.6850-0.6850 0.3934 ( 2797 PWs) bands (ev): + + -48.9744 -48.9719 -25.5569 -25.5510 -25.4116 -25.4056 -25.2452 -25.2406 + -9.1063 -9.0571 -8.7541 -8.7403 2.6332 2.6710 2.8740 3.0155 + 3.2730 3.3290 4.1307 4.2932 5.2904 5.4644 6.8826 6.9348 + 10.4816 10.5142 10.7434 10.7933 11.9734 11.9767 13.5246 13.6411 + 14.4979 14.5470 18.8469 19.0784 19.3796 19.5296 22.7568 23.2297 + 23.5986 23.6779 25.8180 26.0046 27.3298 28.0041 29.8611 30.1665 + 31.4170 31.5288 33.1943 33.5169 34.4641 34.4891 35.6840 35.9607 + 36.2079 36.7301 38.1283 38.3284 39.0022 39.5040 40.5495 40.7788 + + k = 0.6815-0.6815 0.4023 ( 2797 PWs) bands (ev): + + -48.9744 -48.9718 -25.5568 -25.5508 -25.4116 -25.4053 -25.2453 -25.2406 + -9.1083 -9.0575 -8.7550 -8.7408 2.6230 2.6581 2.8848 3.0298 + 3.2760 3.3346 4.1355 4.3109 5.2681 5.4526 6.8903 6.9449 + 10.4701 10.5037 10.7505 10.8023 11.9710 11.9740 13.5198 13.6409 + 14.4977 14.5480 18.8293 19.0735 19.3891 19.5391 22.7469 23.2259 + 23.6325 23.7008 25.7573 25.9565 27.3621 28.0840 29.8381 30.1698 + 31.4033 31.5298 33.1518 33.4898 34.4604 34.4810 35.6866 35.9827 + 36.2155 36.8040 38.0801 38.3366 39.0342 39.5662 40.4959 40.7296 + + k = 0.6780-0.6780 0.4112 ( 2801 PWs) bands (ev): + + -48.9744 -48.9718 -25.5567 -25.5506 -25.4116 -25.4051 -25.2453 -25.2406 + -9.1101 -9.0582 -8.7560 -8.7415 2.6131 2.6454 2.8959 3.0434 + 3.2798 3.3404 4.1411 4.3286 5.2457 5.4399 6.8983 6.9548 + 10.4590 10.4933 10.7573 10.8105 11.9685 11.9712 13.5152 13.6400 + 14.4978 14.5489 18.8128 19.0673 19.3991 19.5482 22.7391 23.2196 + 23.6690 23.7245 25.6978 25.9083 27.3950 28.1601 29.8161 30.1726 + 31.3898 31.5305 33.1101 33.4598 34.4558 34.4722 35.6906 36.0050 + 36.2235 36.8809 38.0310 38.3505 39.0654 39.6254 40.4419 40.6785 + + k = 0.6745-0.6745 0.4202 ( 2800 PWs) bands (ev): + + -48.9745 -48.9718 -25.5565 -25.5504 -25.4116 -25.4049 -25.2454 -25.2406 + -9.1118 -9.0592 -8.7569 -8.7423 2.6035 2.6330 2.9073 3.0560 + 3.2845 3.3462 4.1475 4.3463 5.2236 5.4264 6.9065 6.9645 + 10.4484 10.4831 10.7638 10.8180 11.9657 11.9681 13.5109 13.6382 + 14.4983 14.5497 18.7973 19.0597 19.4096 19.5567 22.7333 23.2113 + 23.7075 23.7489 25.6398 25.8604 27.4283 28.2313 29.7958 30.1750 + 31.3767 31.5309 33.0694 33.4269 34.4502 34.4630 35.6961 36.0269 + 36.2324 36.9602 37.9812 38.3698 39.0953 39.6810 40.3881 40.6263 + + k = 0.6709-0.6709 0.4291 ( 2798 PWs) bands (ev): + + -48.9745 -48.9718 -25.5564 -25.5502 -25.4115 -25.4047 -25.2454 -25.2407 + -9.1134 -9.0605 -8.7579 -8.7432 2.5942 2.6209 2.9191 3.0677 + 3.2900 3.3521 4.1548 4.3636 5.2019 5.4123 6.9149 6.9738 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36.0832 + 36.3039 37.2799 37.7938 38.4927 39.1904 39.8497 40.1927 40.4207 + + k = 0.6569-0.6569 0.4649 ( 2790 PWs) bands (ev): + + -48.9745 -48.9719 -25.5553 -25.5496 -25.4109 -25.4041 -25.2454 -25.2411 + -9.1186 -9.0686 -8.7619 -8.7482 2.5603 2.5761 2.9696 3.1043 + 3.3211 3.3770 4.1914 4.4230 5.1274 5.3521 6.9477 7.0056 + 10.4032 10.4360 10.7918 10.8441 11.9487 11.9495 13.4932 13.6170 + 14.5066 14.5529 18.7383 19.0014 19.4662 19.5921 22.7335 23.1485 + 23.8814 23.9133 25.3822 25.6308 27.5977 28.4668 29.7590 30.1814 + 31.3248 31.5257 32.8864 33.2261 34.4107 34.4148 35.7443 36.0847 + 36.3355 37.3457 37.7636 38.5320 39.2047 39.8714 40.1538 40.3760 + + k = 0.6534-0.6534 0.4738 ( 2788 PWs) bands (ev): + + -48.9744 -48.9720 -25.5549 -25.5494 -25.4106 -25.4040 -25.2454 -25.2413 + -9.1195 -9.0713 -8.7630 -8.7497 2.5526 2.5659 2.9830 3.1110 + 3.3310 3.3836 4.2022 4.4335 5.1139 5.3366 6.9555 7.0117 + 10.3960 10.4276 10.7964 10.8468 11.9447 11.9452 13.4906 13.6102 + 14.5093 14.5534 18.7306 18.9858 19.4781 19.5976 22.7391 23.1326 + 23.9095 23.9543 25.3394 25.5879 27.6317 28.4806 29.7719 30.1817 + 31.3185 31.5225 32.8547 33.1802 34.4013 34.4054 35.7579 36.0818 + 36.3720 37.3899 37.7558 38.5731 39.2140 39.8808 40.1211 40.3377 + + k = 0.6498-0.6498 0.4828 ( 2788 PWs) bands (ev): + + -48.9744 -48.9720 -25.5545 -25.5493 -25.4103 -25.4040 -25.2454 -25.2414 + -9.1204 -9.0744 -8.7640 -8.7514 2.5452 2.5562 2.9968 3.1169 + 3.3417 3.3903 4.2136 4.4413 5.1033 5.3213 6.9630 7.0169 + 10.3893 10.4195 10.8006 10.8487 11.9404 11.9406 13.4884 13.6026 + 14.5124 14.5538 18.7243 18.9689 19.4903 19.6026 22.7464 23.1158 + 23.9382 23.9943 25.3006 25.5462 27.6657 28.4818 29.7926 30.1816 + 31.3140 31.5185 32.8248 33.1329 34.3915 34.3961 35.7726 36.0754 + 36.4126 37.4015 37.7814 38.6152 39.2178 39.8757 40.0955 40.3077 + + k = 0.6463-0.6463 0.4917 ( 2790 PWs) bands (ev): + + -48.9743 -48.9721 -25.5541 -25.5492 -25.4100 -25.4040 -25.2453 -25.2416 + -9.1211 -9.0777 -8.7651 -8.7531 2.5381 2.5470 3.0109 3.1221 + 3.3529 3.3972 4.2255 4.4461 5.0961 5.3062 6.9700 7.0212 + 10.3833 10.4118 10.8044 10.8498 11.9358 11.9359 13.4865 13.5942 + 14.5158 14.5542 18.7194 18.9508 19.5026 19.6070 22.7554 23.0980 + 23.9672 24.0327 25.2660 25.5059 27.6995 28.4708 29.8204 30.1812 + 31.3116 31.5134 32.7968 33.0846 34.3817 34.3869 35.7883 36.0663 + 36.4565 37.3824 37.8386 38.6568 39.2165 39.8553 40.0776 40.2867 + + k = 0.6428-0.6428 0.5007 ( 2790 PWs) bands (ev): + + -48.9743 -48.9722 -25.5536 -25.5491 -25.4096 -25.4040 -25.2453 -25.2419 + -9.1216 -9.0814 -8.7662 -8.7550 2.5313 2.5382 3.0254 3.1266 + 3.3646 3.4043 4.2378 4.4476 5.0926 5.2914 6.9767 7.0244 + 10.3780 10.4045 10.8079 10.8501 11.9310 11.9311 13.4850 13.5850 + 14.5195 14.5545 18.7160 18.9315 19.5152 19.6109 22.7658 23.0792 + 23.9964 24.0690 25.2364 25.4672 27.7333 28.4482 29.8542 30.1805 + 31.3115 31.5072 32.7708 33.0355 34.3718 34.3780 35.8049 36.0553 + 36.5032 37.3443 37.9157 38.6965 39.2110 39.8207 40.0676 40.2735 + + k = 0.6393-0.6393 0.5096 ( 2792 PWs) bands (ev): + + -48.9742 -48.9723 -25.5531 -25.5490 -25.4092 -25.4040 -25.2452 -25.2421 + -9.1221 -9.0853 -8.7672 -8.7571 2.5247 2.5299 3.0402 3.1307 + 3.3767 3.4115 4.2505 4.4454 5.0931 5.2771 6.9829 7.0267 + 10.3734 10.3976 10.8110 10.8494 11.9258 11.9260 13.4839 13.5751 + 14.5234 14.5548 18.7141 18.9110 19.5279 19.6143 22.7777 23.0594 + 24.0259 24.1028 25.2123 25.4302 27.7669 28.4154 29.8924 30.1795 + 31.3138 31.4998 32.7469 32.9859 34.3619 34.3691 35.8223 36.0427 + 36.5520 37.2964 38.0038 38.7322 39.2033 39.7742 40.0654 40.2655 + + k = 0.6358-0.6358 0.5185 ( 2790 PWs) bands (ev): + + -48.9741 -48.9724 -25.5526 -25.5489 -25.4087 -25.4041 -25.2451 -25.2424 + -9.1224 -9.0896 -8.7683 -8.7592 2.5184 2.5221 3.0553 3.1343 + 3.3892 3.4189 4.2634 4.4397 5.0976 5.2633 6.9886 7.0278 + 10.3695 10.3910 10.8138 10.8480 11.9205 11.9208 13.4832 13.5644 + 14.5275 14.5550 18.7135 18.8895 19.5408 19.6172 22.7909 23.0386 + 24.0556 24.1333 25.1943 25.3951 27.8004 28.3737 29.9336 30.1782 + 31.3187 31.4910 32.7253 32.9363 34.3523 34.3603 35.8402 36.0290 + 36.6026 37.2435 38.0979 38.7611 39.1964 39.7189 40.0702 40.2601 + + k = 0.6323-0.6323 0.5275 ( 2790 PWs) bands (ev): + + -48.9740 -48.9725 -25.5520 -25.5488 -25.4082 -25.4041 -25.2450 -25.2426 + -9.1226 -9.0941 -8.7694 -8.7614 2.5124 2.5148 3.0707 3.1376 + 3.4019 3.4264 4.2765 4.4304 5.1060 5.2501 6.9938 7.0279 + 10.3662 10.3850 10.8161 10.8457 11.9150 11.9153 13.4829 13.5531 + 14.5318 14.5551 18.7144 18.8669 19.5540 19.6196 22.8054 23.0168 + 24.0852 24.1601 25.1828 25.3620 27.8337 28.3243 29.9759 30.1765 + 31.3262 31.4806 32.7061 32.8869 34.3429 34.3514 35.8584 36.0146 + 36.6547 37.1885 38.1956 38.7805 39.1936 39.6569 40.0811 40.2549 + + k = 0.6287-0.6287 0.5364 ( 2790 PWs) bands (ev): + + -48.9739 -48.9727 -25.5514 -25.5488 -25.4076 -25.4043 -25.2449 -25.2429 + -9.1226 -9.0990 -8.7704 -8.7638 2.5066 2.5080 3.0864 3.1406 + 3.4148 3.4342 4.2897 4.4177 5.1182 5.2377 6.9984 7.0268 + 10.3637 10.3793 10.8181 10.8426 11.9093 11.9096 13.4831 13.5412 + 14.5362 14.5551 18.7168 18.8432 19.5673 19.6214 22.8211 22.9940 + 24.1147 24.1827 25.1784 25.3311 27.8669 28.2683 30.0181 30.1746 + 31.3366 31.4687 32.6895 32.8380 34.3338 34.3425 35.8764 35.9997 + 36.7080 37.1330 38.2956 38.7875 39.1983 39.5900 40.0973 40.2484 + + k = 0.6252-0.6252 0.5454 ( 2796 PWs) bands (ev): + + -48.9738 -48.9728 -25.5507 -25.5487 -25.4070 -25.4044 -25.2447 -25.2432 + -9.1225 -9.1042 -8.7714 -8.7663 2.5011 2.5017 3.1024 3.1435 + 3.4279 3.4422 4.3028 4.4021 5.1338 5.2262 7.0025 7.0246 + 10.3619 10.3740 10.8197 10.8386 11.9034 11.9036 13.4836 13.5286 + 14.5407 14.5551 18.7204 18.8186 19.5810 19.6227 22.8377 22.9702 + 24.1439 24.2008 25.1814 25.3026 27.8999 28.2068 30.0589 30.1723 + 31.3496 31.4549 32.6757 32.7900 34.3253 34.3333 35.8940 35.9845 + 36.7622 37.0782 38.3970 38.7815 39.2119 39.5193 40.1176 40.2396 + + k = 0.6217-0.6217 0.5543 ( 2800 PWs) bands (ev): + + -48.9736 -48.9730 -25.5501 -25.5487 -25.4064 -25.4046 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38.6019 38.7372 39.2614 39.3701 40.1676 40.2134 + + k = 0.6147-0.6147 0.5722 ( 2810 PWs) bands (ev): + + -48.9733 -48.9733 -25.5486 -25.5486 -25.4050 -25.4050 -25.2443 -25.2443 + -9.1216 -9.1216 -8.7743 -8.7743 2.4859 2.4859 3.1520 3.1520 + 3.4674 3.4674 4.3409 4.3409 5.1977 5.1977 7.0109 7.0109 + 10.3606 10.3606 10.8221 10.8221 11.8844 11.8844 13.4879 13.4879 + 14.5543 14.5544 18.7394 18.7394 19.6238 19.6238 22.8928 22.8928 + 24.2282 24.2282 25.2338 25.2338 27.9976 27.9976 30.1631 30.1631 + 31.4019 31.4019 32.6545 32.6545 34.3037 34.3037 35.9385 35.9385 + 36.9278 36.9278 38.7044 38.7044 39.2927 39.2927 40.1957 40.1957 + + k = 0.6074-0.6074 0.5722 ( 2802 PWs) bands (ev): + + -48.9734 -48.9734 -25.5478 -25.5478 -25.4044 -25.4044 -25.2445 -25.2445 + -9.1277 -9.1277 -8.7783 -8.7783 2.4766 2.4766 3.1722 3.1722 + 3.4909 3.4909 4.3295 4.3296 5.2154 5.2154 7.0062 7.0062 + 10.3572 10.3572 10.8153 10.8153 11.8703 11.8703 13.4753 13.4753 + 14.5584 14.5584 18.7188 18.7188 19.6393 19.6393 22.8851 22.8851 + 24.2590 24.2590 25.2440 25.2440 27.9538 27.9538 30.1878 30.1878 + 31.4010 31.4010 32.6100 32.6100 34.2862 34.2862 35.9330 35.9330 + 36.9417 36.9417 38.7703 38.7703 39.2472 39.2472 40.2070 40.2070 + + k = 0.6002-0.6002 0.5722 ( 2802 PWs) bands (ev): + + -48.9734 -48.9734 -25.5470 -25.5470 -25.4038 -25.4038 -25.2447 -25.2447 + -9.1341 -9.1341 -8.7825 -8.7825 2.4679 2.4679 3.1920 3.1920 + 3.5160 3.5160 4.3181 4.3181 5.2335 5.2335 7.0012 7.0012 + 10.3535 10.3535 10.8083 10.8083 11.8554 11.8554 13.4623 13.4623 + 14.5621 14.5621 18.6970 18.6970 19.6556 19.6556 22.8783 22.8783 + 24.2898 24.2898 25.2551 25.2552 27.9097 27.9097 30.2092 30.2092 + 31.4006 31.4006 32.5668 32.5668 34.2679 34.2679 35.9241 35.9241 + 36.9608 36.9608 38.8257 38.8257 39.2086 39.2086 40.2210 40.2210 + + k = 0.5930-0.5930 0.5722 ( 2798 PWs) bands (ev): + + -48.9735 -48.9735 -25.5461 -25.5461 -25.4032 -25.4032 -25.2449 -25.2449 + -9.1409 -9.1409 -8.7869 -8.7869 2.4600 2.4600 3.2115 3.2115 + 3.5428 3.5428 4.3067 4.3067 5.2521 5.2521 6.9960 6.9960 + 10.3496 10.3496 10.8010 10.8010 11.8397 11.8397 13.4491 13.4491 + 14.5655 14.5655 18.6741 18.6741 19.6728 19.6728 22.8726 22.8726 + 24.3205 24.3205 25.2673 25.2673 27.8652 27.8652 30.2269 30.2269 + 31.4008 31.4008 32.5255 32.5255 34.2491 34.2491 35.9122 35.9122 + 36.9847 36.9847 38.8602 38.8602 39.1874 39.1874 40.2377 40.2377 + + k = 0.5857-0.5857 0.5722 ( 2794 PWs) bands (ev): + + -48.9735 -48.9735 -25.5452 -25.5452 -25.4026 -25.4026 -25.2452 -25.2452 + -9.1480 -9.1480 -8.7915 -8.7915 2.4527 2.4527 3.2306 3.2306 + 3.5710 3.5710 4.2954 4.2954 5.2709 5.2709 6.9905 6.9905 + 10.3456 10.3456 10.7934 10.7934 11.8233 11.8233 13.4358 13.4358 + 14.5683 14.5683 18.6500 18.6500 19.6910 19.6910 22.8679 22.8679 + 24.3508 24.3508 25.2804 25.2804 27.8206 27.8206 30.2403 30.2403 + 31.4017 31.4017 32.4866 32.4866 34.2297 34.2297 35.8974 35.8974 + 37.0128 37.0128 38.8621 38.8621 39.1959 39.1959 40.2572 40.2572 + + k = 0.5785-0.5785 0.5722 ( 2794 PWs) bands (ev): + + 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32.4175 34.1898 34.1898 35.8605 35.8605 + 37.0794 37.0794 38.7820 38.7820 39.2887 39.2887 40.3049 40.3049 + + k = 0.5641-0.5641 0.5722 ( 2798 PWs) bands (ev): + + -48.9736 -48.9736 -25.5421 -25.5421 -25.4005 -25.4005 -25.2460 -25.2460 + -9.1714 -9.1714 -8.8064 -8.8064 2.4350 2.4350 3.2861 3.2861 + 3.6637 3.6637 4.2622 4.2622 5.3292 5.3292 6.9723 6.9723 + 10.3323 10.3323 10.7697 10.7697 11.7697 11.7697 13.3950 13.3950 + 14.5736 14.5736 18.5711 18.5711 19.7509 19.7509 22.8608 22.8608 + 24.4389 24.4389 25.3259 25.3259 27.6866 27.6866 30.2504 30.2504 + 31.4082 31.4082 32.3881 32.3881 34.1696 34.1696 35.8388 35.8388 + 37.1171 37.1171 38.7215 38.7215 39.3519 39.3519 40.3334 40.3334 + + k = 0.5568-0.5568 0.5722 ( 2794 PWs) bands (ev): + + -48.9737 -48.9737 -25.5409 -25.5409 -25.3998 -25.3998 -25.2462 -25.2462 + -9.1798 -9.1798 -8.8118 -8.8118 2.4306 2.4306 3.3042 3.3042 + 3.6970 3.6970 4.2516 4.2516 5.3490 5.3490 6.9658 6.9658 + 10.3275 10.3275 10.7614 10.7615 11.7505 11.7505 13.3813 13.3813 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40.4827 + + k = 0.5279-0.5279 0.5722 ( 2796 PWs) bands (ev): + + -48.9739 -48.9739 -25.5360 -25.5360 -25.3966 -25.3966 -25.2475 -25.2475 + -9.2163 -9.2163 -8.8345 -8.8345 2.4200 2.4200 3.3746 3.3746 + 3.8394 3.8394 4.2130 4.2130 5.4295 5.4295 6.9369 6.9369 + 10.3067 10.3067 10.7280 10.7280 11.6677 11.6677 13.3264 13.3264 + 14.5686 14.5686 18.4194 18.4194 19.8688 19.8688 22.8738 22.8738 + 24.5713 24.5713 25.4206 25.4206 27.4668 27.4668 30.1560 30.1560 + 31.4266 31.4266 32.3010 32.3010 34.0730 34.0730 35.7028 35.7028 + 37.3309 37.3309 38.3820 38.3820 39.6789 39.6789 40.5297 40.5297 + + k = 0.5207-0.5207 0.5722 ( 2800 PWs) bands (ev): + + -48.9739 -48.9739 -25.5347 -25.5347 -25.3957 -25.3957 -25.2478 -25.2478 + -9.2262 -9.2262 -8.8406 -8.8406 2.4191 2.4191 3.3918 3.3918 + 3.8768 3.8768 4.2047 4.2047 5.4498 5.4498 6.9291 6.9291 + 10.3012 10.3012 10.7197 10.7197 11.6456 11.6456 13.3128 13.3128 + 14.5651 14.5651 18.3863 18.3863 19.8950 19.8950 22.8803 22.8803 + 24.5953 24.5953 25.4418 25.4418 27.4238 27.4238 30.1215 30.1215 + 31.4295 31.4295 32.2953 32.2953 34.0560 34.0560 35.6704 35.6704 + 37.3763 37.3763 38.3159 38.3159 39.7387 39.7387 40.5809 40.5809 + + k = 0.5134-0.5134 0.5722 ( 2796 PWs) bands (ev): + + -48.9740 -48.9740 -25.5333 -25.5333 -25.3949 -25.3949 -25.2482 -25.2482 + -9.2362 -9.2362 -8.8467 -8.8467 2.4190 2.4190 3.4088 3.4088 + 3.9147 3.9147 4.1971 4.1971 5.4701 5.4701 6.9209 6.9209 + 10.2955 10.2955 10.7114 10.7114 11.6230 11.6230 13.2992 13.2992 + 14.5608 14.5608 18.3525 18.3525 19.9221 19.9221 22.8879 22.8879 + 24.6186 24.6186 25.4635 25.4635 27.3811 27.3811 30.0826 30.0826 + 31.4317 31.4317 32.2930 32.2930 34.0402 34.0402 35.6362 35.6362 + 37.4217 37.4217 38.2523 38.2523 39.7957 39.7957 40.6362 40.6362 + + k = 0.5062-0.5062 0.5722 ( 2792 PWs) bands (ev): + + -48.9741 -48.9741 -25.5319 -25.5319 -25.3940 -25.3940 -25.2485 -25.2485 + -9.2465 -9.2465 -8.8530 -8.8530 2.4195 2.4195 3.4256 3.4256 + 3.9529 3.9529 4.1903 4.1903 5.4904 5.4904 6.9126 6.9126 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35.4821 + 37.5926 37.5926 38.0373 38.0373 39.9970 39.9970 40.8937 40.8937 + + k = 0.4773-0.4773 0.5722 ( 2798 PWs) bands (ev): + + -48.9743 -48.9743 -25.5259 -25.5259 -25.3903 -25.3903 -25.2501 -25.2501 + -9.2900 -9.2900 -8.8791 -8.8791 2.4288 2.4288 3.4899 3.4899 + 4.0978 4.0978 4.1830 4.1830 5.5714 5.5714 6.8765 6.8765 + 10.2658 10.2658 10.6721 10.6721 11.5035 11.5035 13.2324 13.2324 + 14.5249 14.5250 18.1723 18.1723 20.0704 20.0704 22.9446 22.9446 + 24.7255 24.7255 25.5743 25.5743 27.1738 27.1738 29.8393 29.8393 + 31.4278 31.4278 32.3132 32.3132 33.9877 33.9877 35.4397 35.4397 + 37.6267 37.6267 37.9999 37.9999 40.0418 40.0418 40.9653 40.9653 + + k = 0.4700-0.4700 0.5722 ( 2798 PWs) bands (ev): + + -48.9744 -48.9744 -25.5243 -25.5243 -25.3894 -25.3894 -25.2505 -25.2505 + -9.3014 -9.3014 -8.8858 -8.8858 2.4329 2.4329 3.5049 3.5049 + 4.1212 4.1212 4.1971 4.1971 5.5915 5.5915 6.8669 6.8669 + 10.2596 10.2596 10.6649 10.6649 11.4786 11.4786 13.2192 13.2192 + 14.5148 14.5148 18.1345 18.1345 20.1025 20.1025 22.9594 22.9594 + 24.7454 24.7454 25.5958 25.5958 27.1335 27.1335 29.7842 29.7842 + 31.4237 31.4237 32.3194 32.3194 33.9836 33.9836 35.3959 35.3959 + 37.6525 37.6525 37.9740 37.9740 40.0850 40.0850 41.0389 41.0389 + + k = 0.4628-0.4628 0.5722 ( 2796 PWs) bands (ev): + + -48.9744 -48.9744 -25.5227 -25.5227 -25.3885 -25.3885 -25.2509 -25.2509 + -9.3130 -9.3130 -8.8926 -8.8926 2.4376 2.4376 3.5194 3.5194 + 4.1330 4.1330 4.2241 4.2241 5.6115 5.6115 6.8569 6.8569 + 10.2535 10.2535 10.6579 10.6579 11.4534 11.4534 13.2061 13.2061 + 14.5037 14.5037 18.0962 18.0962 20.1355 20.1355 22.9752 22.9752 + 24.7650 24.7650 25.6168 25.6168 27.0936 27.0936 29.7280 29.7280 + 31.4184 31.4184 32.3252 32.3252 33.9818 33.9818 35.3512 35.3512 + 37.6663 37.6663 37.9632 37.9632 40.1268 40.1268 41.1140 41.1140 + + k = 0.4556-0.4556 0.5722 ( 2800 PWs) bands (ev): + + -48.9745 -48.9745 -25.5210 -25.5210 -25.3875 -25.3875 -25.2513 -25.2513 + -9.3247 -9.3247 -8.8995 -8.8995 2.4430 2.4430 3.5332 3.5332 + 4.1382 4.1382 4.2590 4.2590 5.6314 5.6314 6.8467 6.8467 + 10.2474 10.2474 10.6512 10.6512 11.4279 11.4279 13.1930 13.1930 + 14.4915 14.4915 18.0575 18.0575 20.1692 20.1692 22.9921 22.9921 + 24.7844 24.7844 25.6370 25.6370 27.0540 27.0540 29.6712 29.6712 + 31.4121 31.4121 32.3299 32.3299 33.9823 33.9823 35.3058 35.3058 + 37.6663 37.6663 37.9692 37.9692 40.1676 40.1676 41.1900 41.1900 + + k = 0.4483-0.4483 0.5722 ( 2796 PWs) bands (ev): + + -48.9746 -48.9746 -25.5193 -25.5193 -25.3865 -25.3865 -25.2517 -25.2517 + -9.3366 -9.3366 -8.9064 -8.9064 2.4490 2.4490 3.5463 3.5463 + 4.1411 4.1411 4.2975 4.2975 5.6513 5.6513 6.8362 6.8362 + 10.2413 10.2413 10.6448 10.6448 11.4023 11.4023 13.1800 13.1800 + 14.4783 14.4783 18.0184 18.0184 20.2037 20.2037 23.0101 23.0101 + 24.8036 24.8036 25.6564 25.6564 27.0148 27.0148 29.6140 29.6140 + 31.4046 31.4046 32.3331 32.3331 33.9849 33.9849 35.2602 35.2602 + 37.6547 37.6547 37.9898 37.9898 40.2077 40.2077 41.2665 41.2665 + + k = 0.4411-0.4411 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29.5001 + 31.3862 31.3862 32.3342 32.3342 33.9951 33.9951 35.1705 35.1705 + 37.6131 37.6131 38.0575 38.0575 40.2863 40.2863 41.4177 41.4177 + + k = 0.4267-0.4267 0.5722 ( 2792 PWs) bands (ev): + + -48.9748 -48.9748 -25.5140 -25.5140 -25.3837 -25.3837 -25.2530 -25.2530 + -9.3729 -9.3729 -8.9274 -8.9274 2.4708 2.4708 3.5803 3.5803 + 4.1514 4.1514 4.4201 4.4201 5.7103 5.7103 6.8031 6.8031 + 10.2233 10.2233 10.6277 10.6277 11.3246 11.3246 13.1411 13.1411 + 14.4323 14.4323 17.8992 17.8992 20.3117 20.3117 23.0695 23.0695 + 24.8606 24.8606 25.7079 25.7079 26.8986 26.8986 29.4440 29.4440 + 31.3751 31.3751 32.3317 32.3317 34.0017 34.0017 35.1279 35.1279 + 37.5893 37.5893 38.0981 38.0981 40.3252 40.3252 41.4905 41.4905 + + k = 0.4194-0.4194 0.5722 ( 2784 PWs) bands (ev): + + -48.9749 -48.9748 -25.5122 -25.5122 -25.3827 -25.3827 -25.2534 -25.2534 + -9.3853 -9.3853 -8.9344 -8.9344 2.4794 2.4794 3.5897 3.5897 + 4.1568 4.1568 4.4617 4.4617 5.7298 5.7298 6.7915 6.7915 + 10.2174 10.2174 10.6227 10.6227 11.2987 11.2987 13.1281 13.1281 + 14.4149 14.4149 17.8591 17.8591 20.3491 20.3491 23.0910 23.0910 + 24.8796 24.8796 25.7226 25.7226 26.8602 26.8602 29.3889 29.3889 + 31.3628 31.3628 32.3269 32.3269 34.0085 34.0085 35.0878 35.0878 + 37.5655 37.5655 38.1409 38.1409 40.3640 40.3640 41.5594 41.5594 + + k = 0.4122-0.4122 0.5722 ( 2784 PWs) bands (ev): + + -48.9749 -48.9749 -25.5104 -25.5104 -25.3818 -25.3818 -25.2539 -25.2539 + -9.3977 -9.3977 -8.9415 -8.9415 2.4885 2.4885 3.5980 3.5980 + 4.1636 4.1636 4.5035 4.5035 5.7492 5.7492 6.7796 6.7796 + 10.2117 10.2117 10.6180 10.6180 11.2727 11.2727 13.1152 13.1152 + 14.3965 14.3965 17.8188 17.8188 20.3872 20.3873 23.1134 23.1134 + 24.8986 24.8986 25.7359 25.7359 26.8218 26.8218 29.3349 29.3349 + 31.3490 31.3490 32.3199 32.3199 34.0147 34.0147 35.0513 35.0513 + 37.5424 37.5424 38.1849 38.1849 40.4028 40.4028 41.6217 41.6217 + + k = 0.4050-0.4050 0.5722 ( 2784 PWs) bands (ev): + + -48.9750 -48.9750 -25.5085 -25.5085 -25.3808 -25.3808 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38.2747 38.2747 40.4804 40.4804 41.7107 41.7107 + + k = 0.3905-0.3905 0.5722 ( 2780 PWs) bands (ev): + + -48.9751 -48.9751 -25.5047 -25.5047 -25.3790 -25.3790 -25.2552 -25.2552 + -9.4355 -9.4355 -8.9628 -8.9628 2.5192 2.5192 3.6164 3.6164 + 4.1919 4.1919 4.6286 4.6286 5.8071 5.8071 6.7421 6.7421 + 10.1952 10.1952 10.6065 10.6065 11.1957 11.1957 13.0760 13.0760 + 14.3350 14.3350 17.6978 17.6978 20.5057 20.5057 23.1849 23.1849 + 24.9559 24.9559 25.7670 25.7670 26.7067 26.7067 29.1825 29.1825 + 31.2988 31.2988 32.2862 32.2862 34.0200 34.0200 34.9726 34.9726 + 37.4793 37.4793 38.3198 38.3198 40.5193 40.5193 41.7308 41.7308 + + k = 0.3833-0.3833 0.5722 ( 2776 PWs) bands (ev): + + -48.9752 -48.9752 -25.5027 -25.5027 -25.3781 -25.3781 -25.2557 -25.2557 + -9.4481 -9.4481 -8.9700 -8.9699 2.5305 2.5305 3.6204 3.6204 + 4.2041 4.2041 4.6699 4.6699 5.8264 5.8264 6.7290 6.7290 + 10.1899 10.1899 10.6034 10.6034 11.1705 11.1705 13.0628 13.0628 + 14.3125 14.3125 17.6575 17.6575 20.5464 20.5464 23.2100 23.2100 + 24.9750 24.9750 25.7745 25.7745 26.6680 26.6680 29.1354 29.1354 + 31.2788 31.2788 32.2710 32.2710 34.0147 34.0147 34.9598 34.9598 + 37.4604 37.4604 38.3650 38.3650 40.5582 40.5582 41.7363 41.7363 + + k = 0.3760-0.3760 0.5722 ( 2776 PWs) bands (ev): + + -48.9753 -48.9753 -25.5007 -25.5007 -25.3772 -25.3772 -25.2561 -25.2561 + -9.4608 -9.4608 -8.9770 -8.9770 2.5424 2.5424 3.6234 3.6234 + 4.2175 4.2175 4.7110 4.7110 5.8456 5.8456 6.7157 6.7157 + 10.1847 10.1848 10.6008 10.6008 11.1456 11.1456 13.0496 13.0496 + 14.2890 14.2890 17.6173 17.6173 20.5878 20.5878 23.2358 23.2358 + 24.9940 24.9940 25.7805 25.7805 26.6292 26.6292 29.0904 29.0904 + 31.2570 31.2570 32.2540 32.2540 34.0049 34.0049 34.9547 34.9547 + 37.4424 37.4424 38.4100 38.4100 40.5970 40.5970 41.7317 41.7317 + + k = 0.3688-0.3688 0.5722 ( 2772 PWs) bands (ev): + + -48.9754 -48.9754 -25.4987 -25.4987 -25.3763 -25.3763 -25.2566 -25.2566 + -9.4735 -9.4735 -8.9841 -8.9841 2.5547 2.5547 3.6253 3.6254 + 4.2321 4.2321 4.7518 4.7518 5.8648 5.8648 6.7020 6.7020 + 10.1797 10.1797 10.5985 10.5985 11.1212 11.1212 13.0362 13.0362 + 14.2645 14.2645 17.5773 17.5773 20.6297 20.6297 23.2621 23.2621 + 25.0129 25.0129 25.7852 25.7852 26.5901 26.5901 29.0477 29.0477 + 31.2333 31.2333 32.2353 32.2353 33.9908 33.9908 34.9574 34.9574 + 37.4252 37.4252 38.4547 38.4547 40.6357 40.6357 41.7210 41.7210 + + k = 0.3616-0.3616 0.5722 ( 2776 PWs) bands (ev): + + -48.9754 -48.9754 -25.4967 -25.4967 -25.3755 -25.3755 -25.2570 -25.2570 + -9.4862 -9.4862 -8.9911 -8.9911 2.5676 2.5676 3.6265 3.6265 + 4.2478 4.2478 4.7922 4.7922 5.8840 5.8840 6.6880 6.6880 + 10.1747 10.1747 10.5966 10.5966 11.0974 11.0974 13.0227 13.0227 + 14.2391 14.2391 17.5375 17.5375 20.6722 20.6722 23.2890 23.2890 + 25.0315 25.0315 25.7887 25.7887 26.5508 26.5508 29.0073 29.0073 + 31.2076 31.2076 32.2150 32.2150 33.9725 33.9725 34.9676 34.9676 + 37.4086 37.4086 38.4991 38.4991 40.6740 40.6740 41.7067 41.7067 + + k = 0.3543-0.3543 0.5722 ( 2776 PWs) bands (ev): + + -48.9755 -48.9755 -25.4947 -25.4947 -25.3746 -25.3746 -25.2575 -25.2575 + -9.4989 -9.4989 -8.9982 -8.9982 2.5809 2.5809 3.6267 3.6267 + 4.2646 4.2646 4.8321 4.8321 5.9033 5.9033 6.6738 6.6738 + 10.1697 10.1697 10.5951 10.5951 11.0741 11.0741 13.0091 13.0091 + 14.2128 14.2128 17.4979 17.4979 20.7152 20.7152 23.3164 23.3164 + 25.0498 25.0498 25.7910 25.7910 26.5113 26.5113 28.9692 28.9692 + 31.1799 31.1799 32.1931 32.1931 33.9507 33.9507 34.9848 34.9848 + 37.3925 37.3925 38.5432 38.5432 40.7119 40.7119 41.6904 41.6904 + + k = 0.3471-0.3471 0.5722 ( 2772 PWs) bands (ev): + + -48.9756 -48.9756 -25.4926 -25.4926 -25.3738 -25.3738 -25.2579 -25.2579 + -9.5116 -9.5116 -9.0051 -9.0051 2.5947 2.5947 3.6263 3.6263 + 4.2823 4.2823 4.8716 4.8716 5.9225 5.9225 6.6594 6.6594 + 10.1647 10.1647 10.5939 10.5939 11.0516 11.0516 12.9954 12.9954 + 14.1855 14.1855 17.4587 17.4587 20.7588 20.7588 23.3442 23.3442 + 25.0675 25.0675 25.7924 25.7924 26.4715 26.4715 28.9334 28.9334 + 31.1502 31.1502 32.1699 32.1699 33.9262 33.9262 35.0082 35.0082 + 37.3767 37.3767 38.5868 38.5868 40.7491 40.7491 41.6731 41.6731 + + k = 0.3399-0.3399 0.5722 ( 2772 PWs) bands (ev): + + -48.9756 -48.9756 -25.4906 -25.4906 -25.3730 -25.3730 -25.2583 -25.2583 + -9.5242 -9.5242 -9.0121 -9.0121 2.6089 2.6089 3.6251 3.6251 + 4.3007 4.3007 4.9105 4.9105 5.9419 5.9419 6.6447 6.6447 + 10.1596 10.1596 10.5931 10.5931 11.0299 11.0299 12.9814 12.9814 + 14.1574 14.1574 17.4197 17.4197 20.8028 20.8028 23.3724 23.3724 + 25.0845 25.0845 25.7929 25.7929 26.4316 26.4316 28.9001 28.9001 + 31.1183 31.1183 32.1451 32.1451 33.9000 33.9000 35.0370 35.0370 + 37.3610 37.3610 38.6300 38.6300 40.7854 40.7854 41.6553 41.6553 + + k = 0.3326-0.3326 0.5722 ( 2776 PWs) bands (ev): + + -48.9757 -48.9757 -25.4885 -25.4885 -25.3723 -25.3723 -25.2588 -25.2588 + -9.5368 -9.5368 -9.0189 -9.0189 2.6235 2.6235 3.6234 3.6234 + 4.3200 4.3200 4.9488 4.9488 5.9612 5.9612 6.6298 6.6298 + 10.1545 10.1545 10.5926 10.5926 11.0093 11.0093 12.9673 12.9673 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-9.0325 2.6540 2.6540 3.6184 3.6184 + 4.3602 4.3602 5.0235 5.0235 6.0000 6.0000 6.5997 6.5997 + 10.1434 10.1434 10.5926 10.5926 10.9713 10.9713 12.9385 12.9385 + 14.0682 14.0682 17.3051 17.3051 20.9378 20.9378 23.4593 23.4593 + 25.1286 25.1286 25.7914 25.7914 26.3128 26.3128 28.8137 28.8137 + 31.0101 31.0101 32.0628 32.0628 33.8192 33.8192 35.1476 35.1476 + 37.3139 37.3139 38.7567 38.7567 40.8850 40.8850 41.6048 41.6048 + + k = 0.3110-0.3110 0.5722 ( 2772 PWs) bands (ev): + + -48.9759 -48.9759 -25.4821 -25.4821 -25.3702 -25.3702 -25.2600 -25.2600 + -9.5741 -9.5741 -9.0392 -9.0392 2.6698 2.6698 3.6153 3.6153 + 4.3810 4.3810 5.0598 5.0598 6.0193 6.0193 6.5846 6.5846 + 10.1374 10.1374 10.5930 10.5930 10.9544 10.9544 12.9237 12.9237 + 14.0370 14.0370 17.2678 17.2678 20.9837 20.9837 23.4889 23.4889 + 25.1400 25.1400 25.7904 25.7904 26.2743 26.2743 28.7893 28.7893 + 30.9699 30.9699 32.0327 32.0327 33.7940 33.7940 35.1902 35.1902 + 37.2977 37.2977 38.7979 38.7979 40.9136 40.9136 41.5904 41.5904 + + k = 0.3037-0.3037 0.5722 ( 2772 PWs) bands (ev): + + -48.9760 -48.9760 -25.4800 -25.4800 -25.3695 -25.3695 -25.2604 -25.2604 + -9.5863 -9.5863 -9.0459 -9.0459 2.6859 2.6859 3.6118 3.6118 + 4.4021 4.4021 5.0953 5.0953 6.0385 6.0385 6.5696 6.5696 + 10.1309 10.1309 10.5937 10.5937 10.9389 10.9389 12.9087 12.9087 + 14.0051 14.0051 17.2310 17.2310 21.0299 21.0299 23.5188 23.5188 + 25.1491 25.1491 25.7892 25.7892 26.2370 26.2370 28.7668 28.7668 + 30.9277 30.9277 32.0014 32.0014 33.7705 33.7705 35.2348 35.2348 + 37.2812 37.2812 38.8384 38.8384 40.9390 40.9390 41.5778 41.5778 + + k = 0.2965-0.2965 0.5722 ( 2774 PWs) bands (ev): + + -48.9761 -48.9761 -25.4778 -25.4778 -25.3690 -25.3690 -25.2608 -25.2608 + -9.5984 -9.5984 -9.0524 -9.0524 2.7023 2.7023 3.6080 3.6080 + 4.4236 4.4236 5.1300 5.1300 6.0575 6.0575 6.5548 6.5548 + 10.1239 10.1239 10.5947 10.5947 10.9251 10.9251 12.8934 12.8934 + 13.9725 13.9725 17.1948 17.1948 21.0765 21.0765 23.5488 23.5488 + 25.1555 25.1555 25.7880 25.7880 26.2014 26.2014 28.7461 28.7461 + 30.8835 30.8835 31.9688 31.9688 33.7491 33.7491 35.2808 35.2808 + 37.2642 37.2642 38.8784 38.8784 40.9606 40.9606 41.5674 41.5674 + + k = 0.2893-0.2893 0.5722 ( 2766 PWs) bands (ev): + + -48.9761 -48.9761 -25.4757 -25.4757 -25.3684 -25.3684 -25.2612 -25.2612 + -9.6104 -9.6104 -9.0589 -9.0589 2.7191 2.7191 3.6039 3.6039 + 4.4453 4.4453 5.1638 5.1638 6.0761 6.0761 6.5404 6.5404 + 10.1162 10.1162 10.5959 10.5959 10.9131 10.9131 12.8778 12.8778 + 13.9393 13.9393 17.1591 17.1591 21.1235 21.1235 23.5791 23.5791 + 25.1590 25.1590 25.7863 25.7863 26.1683 26.1683 28.7272 28.7272 + 30.8375 30.8375 31.9350 31.9350 33.7302 33.7302 35.3280 35.3280 + 37.2467 37.2467 38.9178 38.9178 40.9778 40.9778 41.5593 41.5593 + + k = 0.2820-0.2820 0.5722 ( 2766 PWs) bands (ev): + + -48.9762 -48.9762 -25.4735 -25.4735 -25.3679 -25.3679 -25.2616 -25.2616 + -9.6223 -9.6223 -9.0652 -9.0652 2.7361 2.7361 3.5996 3.5996 + 4.4671 4.4671 5.1967 5.1967 6.0942 6.0942 6.5267 6.5267 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35.5216 + 37.1706 37.1706 39.0681 39.0681 40.9984 40.9984 41.5388 41.5388 + + k = 0.2531-0.2531 0.5722 ( 2762 PWs) bands (ev): + + -48.9765 -48.9765 -25.4648 -25.4648 -25.3663 -25.3663 -25.2630 -25.2630 + -9.6681 -9.6681 -9.0898 -9.0898 2.8064 2.8064 3.5808 3.5808 + 4.5545 4.5545 5.3195 5.3195 6.1543 6.1543 6.4845 6.4845 + 10.0648 10.0648 10.6062 10.6062 10.8828 10.8828 12.7949 12.7949 + 13.7666 13.7666 16.9899 16.9899 21.3627 21.3627 23.7321 23.7321 + 25.1208 25.1208 25.7502 25.7502 26.0781 26.0781 28.6522 28.6522 + 30.5837 30.5837 31.7511 31.7511 33.6772 33.6772 35.5701 35.5701 + 37.1499 37.1499 39.1037 39.1037 40.9923 40.9923 41.5302 41.5302 + + k = 0.2459-0.2459 0.5722 ( 2762 PWs) bands (ev): + + -48.9765 -48.9765 -25.4626 -25.4626 -25.3660 -25.3660 -25.2633 -25.2633 + -9.6791 -9.6791 -9.0956 -9.0956 2.8245 2.8245 3.5758 3.5758 + 4.5761 4.5761 5.3479 5.3479 6.1638 6.1638 6.4797 6.4797 + 10.0515 10.0515 10.6094 10.6094 10.8829 10.8829 12.7772 12.7772 + 13.7311 13.7311 16.9581 16.9581 21.4112 21.4112 23.7627 23.7627 + 25.1014 25.1014 25.7330 25.7330 26.0813 26.0813 28.6400 28.6400 + 30.5292 30.5292 31.7120 31.7120 33.6750 33.6750 35.6182 35.6182 + 37.1286 37.1286 39.1385 39.1385 40.9828 40.9828 41.5169 41.5169 + + k = 0.2386-0.2386 0.5722 ( 2764 PWs) bands (ev): + + -48.9766 -48.9766 -25.4604 -25.4604 -25.3658 -25.3658 -25.2636 -25.2636 + -9.6899 -9.6899 -9.1014 -9.1014 2.8426 2.8426 3.5707 3.5707 + 4.5976 4.5976 5.3754 5.3754 6.1700 6.1700 6.4784 6.4784 + 10.0372 10.0372 10.6131 10.6131 10.8849 10.8849 12.7591 12.7591 + 13.6954 13.6954 16.9270 16.9270 21.4600 21.4600 23.7933 23.7933 + 25.0782 25.0782 25.7128 25.7128 26.0914 26.0914 28.6284 28.6284 + 30.4738 30.4738 31.6725 31.6725 33.6754 33.6754 35.6660 35.6660 + 37.1067 37.1067 39.1724 39.1724 40.9705 40.9705 41.4974 41.4974 + + k = 0.2314-0.2314 0.5722 ( 2762 PWs) bands (ev): + + -48.9767 -48.9767 -25.4582 -25.4582 -25.3656 -25.3656 -25.2639 -25.2639 + -9.7005 -9.7005 -9.1070 -9.1070 2.8609 2.8609 3.5656 3.5656 + 4.6188 4.6188 5.4019 5.4019 6.1724 6.1724 6.4808 6.4808 + 10.0219 10.0219 10.6174 10.6174 10.8888 10.8888 12.7405 12.7405 + 13.6597 13.6597 16.8967 16.8967 21.5089 21.5089 23.8237 23.8237 + 25.0515 25.0515 25.6904 25.6904 26.1076 26.1076 28.6171 28.6171 + 30.4177 30.4177 31.6326 31.6326 33.6782 33.6782 35.7132 35.7132 + 37.0842 37.0842 39.2053 39.2053 40.9560 40.9560 41.4711 41.4711 + + k = 0.2242-0.2242 0.5722 ( 2758 PWs) bands (ev): + + -48.9767 -48.9767 -25.4560 -25.4560 -25.3655 -25.3655 -25.2641 -25.2641 + -9.7109 -9.7109 -9.1125 -9.1125 2.8793 2.8793 3.5604 3.5604 + 4.6398 4.6398 5.4276 5.4276 6.1710 6.1710 6.4872 6.4872 + 10.0057 10.0057 10.6223 10.6223 10.8946 10.8946 12.7215 12.7215 + 13.6239 13.6239 16.8672 16.8672 21.5580 21.5580 23.8539 23.8539 + 25.0216 25.0216 25.6666 25.6666 26.1289 26.1289 28.6060 28.6060 + 30.3612 30.3612 31.5926 31.5926 33.6834 33.6834 35.7597 35.7597 + 37.0611 37.0611 39.2372 39.2372 40.9398 40.9398 41.4384 41.4384 + + k = 0.2169-0.2169 0.5722 ( 2758 PWs) bands (ev): + + -48.9768 -48.9768 -25.4539 -25.4539 -25.3654 -25.3654 -25.2644 -25.2644 + -9.7211 -9.7211 -9.1178 -9.1178 2.8977 2.8977 3.5552 3.5552 + 4.6605 4.6605 5.4523 5.4523 6.1658 6.1658 6.4974 6.4974 + 9.9885 9.9885 10.6278 10.6278 10.9020 10.9020 12.7020 12.7020 + 13.5882 13.5882 16.8384 16.8384 21.6072 21.6072 23.8837 23.8837 + 24.9889 24.9889 25.6421 25.6421 26.1544 26.1544 28.5949 28.5949 + 30.3044 30.3044 31.5525 31.5525 33.6908 33.6908 35.8055 35.8055 + 37.0374 37.0374 39.2680 39.2680 40.9225 40.9225 41.3997 41.3997 + + k = 0.2097-0.2097 0.5722 ( 2754 PWs) bands (ev): + + -48.9768 -48.9768 -25.4517 -25.4517 -25.3654 -25.3654 -25.2646 -25.2646 + -9.7310 -9.7310 -9.1230 -9.1230 2.9162 2.9162 3.5499 3.5499 + 4.6809 4.6809 5.4762 5.4762 6.1573 6.1573 6.5109 6.5109 + 9.9706 9.9706 10.6339 10.6339 10.9110 10.9110 12.6821 12.6821 + 13.5526 13.5526 16.8104 16.8104 21.6564 21.6564 23.9131 23.9131 + 24.9538 24.9538 25.6173 25.6173 26.1834 26.1834 28.5837 28.5837 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10.9334 12.6406 12.6406 + 13.4823 13.4823 16.7569 16.7569 21.7552 21.7552 23.9699 23.9699 + 24.8783 24.8783 25.5681 25.5681 26.2496 26.2496 28.5602 28.5602 + 30.1343 30.1343 31.4330 31.4330 33.7239 33.7239 35.9375 35.9375 + 36.9641 36.9641 39.3531 39.3531 40.8675 40.8675 41.2591 41.2591 + + k = 0.1880-0.1880 0.5722 ( 2764 PWs) bands (ev): + + -48.9770 -48.9770 -25.4452 -25.4452 -25.3657 -25.3657 -25.2652 -25.2652 + -9.7592 -9.7592 -9.1379 -9.1379 2.9714 2.9714 3.5340 3.5340 + 4.7400 4.7400 5.5430 5.5430 6.1171 6.1171 6.5659 6.5659 + 9.9127 9.9127 10.6561 10.6561 10.9466 10.9466 12.6190 12.6190 + 13.4477 13.4477 16.7315 16.7315 21.8047 21.8047 23.9968 23.9968 + 24.8389 24.8389 25.5440 25.5440 26.2861 26.2861 28.5475 28.5475 + 30.0785 30.0785 31.3938 31.3938 33.7380 33.7380 35.9796 35.9796 + 36.9391 36.9391 39.3788 39.3788 40.8491 40.8491 41.2073 41.2073 + + k = 0.1808-0.1808 0.5722 ( 2760 PWs) bands (ev): + + -48.9771 -48.9771 -25.4430 -25.4430 -25.3660 -25.3660 -25.2654 -25.2654 + -9.7680 -9.7680 -9.1425 -9.1425 2.9897 2.9897 3.5287 3.5287 + 4.7589 4.7589 5.5636 5.5636 6.1004 6.1004 6.5874 6.5874 + 9.8924 9.8924 10.6646 10.6646 10.9609 10.9609 12.5970 12.5970 + 13.4136 13.4136 16.7068 16.7069 21.8541 21.8541 24.0225 24.0225 + 24.7992 24.7992 25.5203 25.5203 26.3244 26.3244 28.5341 28.5341 + 30.0234 30.0234 31.3551 31.3551 33.7534 33.7534 36.0206 36.0206 + 36.9139 36.9139 39.4031 39.4031 40.8311 40.8311 41.1544 41.1544 + + k = 0.1736-0.1736 0.5722 ( 2760 PWs) bands (ev): + + -48.9771 -48.9771 -25.4409 -25.4409 -25.3662 -25.3662 -25.2655 -25.2655 + -9.7766 -9.7766 -9.1470 -9.1470 3.0078 3.0078 3.5233 3.5233 + 4.7774 4.7774 5.5834 5.5834 6.0826 6.0826 6.6099 6.6099 + 9.8719 9.8719 10.6736 10.6736 10.9764 10.9764 12.5744 12.5744 + 13.3801 13.3801 16.6831 16.6831 21.9035 21.9035 24.0463 24.0463 + 24.7598 24.7598 25.4971 25.4971 26.3642 26.3642 28.5197 28.5197 + 29.9694 29.9694 31.3171 31.3171 33.7698 33.7698 36.0605 36.0605 + 36.8887 36.8887 39.4259 39.4259 40.8135 40.8135 41.1012 41.1012 + + k = 0.1663-0.1663 0.5722 ( 2760 PWs) bands (ev): + + -48.9772 -48.9772 -25.4388 -25.4388 -25.3666 -25.3666 -25.2657 -25.2657 + -9.7849 -9.7849 -9.1513 -9.1513 3.0259 3.0259 3.5179 3.5179 + 4.7955 4.7955 5.6025 5.6025 6.0640 6.0640 6.6329 6.6329 + 9.8511 9.8511 10.6830 10.6830 10.9929 10.9929 12.5513 12.5513 + 13.3473 13.3473 16.6602 16.6602 21.9529 21.9529 24.0678 24.0678 + 24.7216 24.7216 25.4743 25.4743 26.4054 26.4054 28.5042 28.5042 + 29.9167 29.9167 31.2798 31.2798 33.7871 33.7871 36.0992 36.0992 + 36.8634 36.8634 39.4470 39.4470 40.7966 40.7966 41.0480 41.0480 + + k = 0.1591-0.1591 0.5722 ( 2756 PWs) bands (ev): + + -48.9772 -48.9772 -25.4367 -25.4367 -25.3670 -25.3669 -25.2658 -25.2658 + -9.7928 -9.7928 -9.1555 -9.1555 3.0437 3.0437 3.5125 3.5125 + 4.8131 4.8131 5.6209 5.6209 6.0449 6.0449 6.6563 6.6563 + 9.8302 9.8303 10.6929 10.6929 11.0103 11.0103 12.5276 12.5276 + 13.3153 13.3153 16.6383 16.6383 22.0022 22.0022 24.0863 24.0863 + 24.6854 24.6854 25.4518 25.4518 26.4477 26.4477 28.4874 28.4874 + 29.8655 29.8655 31.2432 31.2432 33.8052 33.8052 36.1368 36.1368 + 36.8383 36.8383 39.4664 39.4664 40.7804 40.7804 40.9954 40.9954 + + k = 0.1519-0.1519 0.5722 ( 2758 PWs) bands (ev): + + -48.9773 -48.9773 -25.4346 -25.4346 -25.3674 -25.3674 -25.2659 -25.2659 + -9.8005 -9.8005 -9.1595 -9.1595 3.0614 3.0614 3.5071 3.5071 + 4.8303 4.8303 5.6384 5.6384 6.0254 6.0254 6.6799 6.6799 + 9.8094 9.8094 10.7031 10.7031 11.0285 11.0285 12.5034 12.5034 + 13.2840 13.2840 16.6172 16.6172 22.0514 22.0514 24.1007 24.1007 + 24.6524 24.6524 25.4298 25.4298 26.4911 26.4911 28.4692 28.4692 + 29.8159 29.8159 31.2076 31.2076 33.8238 33.8238 36.1731 36.1731 + 36.8133 36.8133 39.4841 39.4841 40.7651 40.7651 40.9438 40.9438 + + k = 0.1446-0.1446 0.5722 ( 2760 PWs) bands (ev): + + -48.9773 -48.9773 -25.4325 -25.4325 -25.3679 -25.3679 -25.2660 -25.2660 + -9.8079 -9.8079 -9.1634 -9.1634 3.0788 3.0788 3.5016 3.5016 + 4.8471 4.8471 5.6553 5.6553 6.0057 6.0057 6.7034 6.7034 + 9.7887 9.7887 10.7135 10.7135 11.0475 11.0475 12.4788 12.4788 + 13.2538 13.2538 16.5970 16.5970 22.1005 22.1005 24.1100 24.1100 + 24.6240 24.6240 25.4080 25.4080 26.5353 26.5353 28.4495 28.4495 + 29.7683 29.7683 31.1730 31.1730 33.8427 33.8427 36.2081 36.2081 + 36.7887 36.7887 39.4999 39.4999 40.7508 40.7508 40.8936 40.8936 + + k = 0.1374-0.1374 0.5722 ( 2764 PWs) bands (ev): + + -48.9773 -48.9773 -25.4305 -25.4305 -25.3684 -25.3684 -25.2661 -25.2661 + -9.8149 -9.8149 -9.1671 -9.1671 3.0960 3.0960 3.4961 3.4961 + 4.8633 4.8633 5.6713 5.6713 5.9860 5.9860 6.7267 6.7267 + 9.7682 9.7682 10.7241 10.7241 11.0672 11.0672 12.4537 12.4537 + 13.2245 13.2245 16.5778 16.5778 22.1493 22.1493 24.1130 24.1130 + 24.6013 24.6013 25.3865 25.3865 26.5803 26.5803 28.4281 28.4281 + 29.7228 29.7228 31.1394 31.1394 33.8619 33.8619 36.2419 36.2419 + 36.7644 36.7644 39.5139 39.5139 40.7374 40.7374 40.8450 40.8450 + + k = 0.1302-0.1302 0.5722 ( 2760 PWs) bands (ev): + + -48.9774 -48.9774 -25.4285 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36.3053 + 36.7176 36.7176 39.5361 39.5361 40.7134 40.7134 40.7543 40.7543 + + k = 0.1157-0.1157 0.5722 ( 2756 PWs) bands (ev): + + -48.9775 -48.9775 -25.4245 -25.4245 -25.3704 -25.3704 -25.2663 -25.2663 + -9.8341 -9.8341 -9.1770 -9.1770 3.1458 3.1458 3.4792 3.4792 + 4.9092 4.9092 5.7149 5.7149 5.9277 5.9277 6.7940 6.7940 + 9.7091 9.7091 10.7562 10.7562 11.1294 11.1294 12.3762 12.3762 + 13.1436 13.1436 16.5257 16.5257 22.2943 22.2943 24.0773 24.0773 + 24.5762 24.5762 25.3234 25.3234 26.7184 26.7184 28.3533 28.3533 + 29.6006 29.6006 31.0459 31.0459 33.9194 33.9194 36.3349 36.3349 + 36.6951 36.6951 39.5444 39.5444 40.7009 40.7009 40.7145 40.7145 + + k = 0.1085-0.1085 0.5722 ( 2760 PWs) bands (ev): + + -48.9775 -48.9775 -25.4226 -25.4226 -25.3711 -25.3711 -25.2663 -25.2663 + -9.8398 -9.8398 -9.1800 -9.1800 3.1617 3.1617 3.4734 3.4734 + 4.9234 4.9234 5.7278 5.7278 5.9090 5.9090 6.8152 6.8152 + 9.6905 9.6905 10.7668 10.7668 11.1509 11.1509 12.3499 12.3499 + 13.1191 13.1191 16.5103 16.5103 22.3420 22.3420 24.0514 24.0514 + 24.5816 24.5816 25.3027 25.3027 26.7651 26.7651 28.3247 28.3247 + 29.5650 29.5650 31.0174 31.0174 33.9380 33.9380 36.3629 36.3629 + 36.6735 36.6735 39.5507 39.5507 40.6702 40.6702 40.6964 40.6964 + + k = 0.1012-0.1012 0.5722 ( 2760 PWs) bands (ev): + + -48.9775 -48.9775 -25.4207 -25.4207 -25.3719 -25.3719 -25.2664 -25.2664 + -9.8452 -9.8452 -9.1828 -9.1828 3.1772 3.1772 3.4676 3.4676 + 4.9371 4.9371 5.7398 5.7398 5.8910 5.8910 6.8355 6.8355 + 9.6726 9.6726 10.7771 10.7771 11.1726 11.1726 12.3236 12.3236 + 13.0960 13.0960 16.4958 16.4958 22.3891 22.3891 24.0205 24.0205 + 24.5921 24.5921 25.2822 25.2822 26.8119 26.8119 28.2945 28.2945 + 29.5321 29.5321 30.9903 30.9903 33.9561 33.9561 36.3894 36.3894 + 36.6529 36.6529 39.5553 39.5553 40.6339 40.6339 40.6877 40.6877 + + k = 0.0940-0.0940 0.5722 ( 2756 PWs) bands (ev): + + -48.9776 -48.9776 -25.4189 -25.4189 -25.3727 -25.3727 -25.2664 -25.2664 + -9.8502 -9.8502 -9.1854 -9.1854 3.1924 3.1924 3.4616 3.4616 + 4.9502 4.9502 5.7507 5.7507 5.8737 5.8737 6.8549 6.8549 + 9.6555 9.6555 10.7872 10.7872 11.1943 11.1943 12.2973 12.2973 + 13.0743 13.0743 16.4823 16.4823 22.4356 22.4356 23.9858 23.9858 + 24.6066 24.6066 25.2618 25.2618 26.8587 26.8587 28.2626 28.2626 + 29.5020 29.5020 30.9647 30.9647 33.9736 33.9736 36.4143 36.4143 + 36.6333 36.6333 39.5582 39.5582 40.5998 40.5998 40.6805 40.6805 + + k = 0.0868-0.0868 0.5722 ( 2756 PWs) bands (ev): + + -48.9776 -48.9776 -25.4171 -25.4171 -25.3735 -25.3735 -25.2664 -25.2664 + -9.8549 -9.8549 -9.1878 -9.1878 3.2071 3.2071 3.4556 3.4556 + 4.9627 4.9627 5.7606 5.7606 5.8575 5.8575 6.8733 6.8733 + 9.6393 9.6393 10.7969 10.7969 11.2160 11.2160 12.2713 12.2713 + 13.0540 13.0540 16.4697 16.4697 22.4813 22.4813 23.9485 23.9485 + 24.6241 24.6241 25.2415 25.2415 26.9054 26.9054 28.2292 28.2292 + 29.4746 29.4746 30.9407 30.9407 33.9904 33.9904 36.4374 36.4374 + 36.6150 36.6150 39.5595 39.5595 40.5683 40.5683 40.6743 40.6743 + + k = 0.0795-0.0795 0.5722 ( 2760 PWs) bands (ev): + + -48.9776 -48.9776 -25.4153 -25.4153 -25.3744 -25.3744 -25.2665 -25.2665 + -9.8592 -9.8592 -9.1901 -9.1901 3.2213 3.2213 3.4494 3.4494 + 4.9745 4.9745 5.7689 5.7689 5.8428 5.8428 6.8906 6.8906 + 9.6240 9.6240 10.8062 10.8062 11.2375 11.2375 12.2457 12.2457 + 13.0352 13.0352 16.4581 16.4581 22.5262 22.5262 23.9096 23.9096 + 24.6435 24.6435 25.2213 25.2213 26.9517 26.9517 28.1947 28.1947 + 29.4498 29.4498 30.9184 30.9184 34.0062 34.0062 36.4586 36.4586 + 36.5980 36.5980 39.5595 39.5595 40.5396 40.5396 40.6691 40.6691 + + k = 0.0723-0.0723 0.5722 ( 2756 PWs) bands (ev): + + -48.9776 -48.9776 -25.4136 -25.4136 -25.3753 -25.3753 -25.2665 -25.2665 + -9.8632 -9.8632 -9.1921 -9.1921 3.2351 3.2351 3.4431 3.4431 + 4.9856 4.9856 5.7750 5.7750 5.8305 5.8305 6.9067 6.9067 + 9.6097 9.6097 10.8150 10.8150 11.2586 11.2586 12.2207 12.2207 + 13.0180 13.0180 16.4476 16.4476 22.5700 22.5700 23.8700 23.8700 + 24.6642 24.6642 25.2014 25.2014 26.9975 26.9975 28.1591 28.1592 + 29.4276 29.4276 30.8978 30.8978 34.0212 34.0212 36.4777 36.4777 + 36.5828 36.5828 39.5584 39.5584 40.5137 40.5137 40.6648 40.6648 + + k = 0.0651-0.0651 0.5722 ( 2754 PWs) bands (ev): + + -48.9777 -48.9777 -25.4120 -25.4120 -25.3762 -25.3762 -25.2665 -25.2665 + -9.8667 -9.8667 -9.1940 -9.1940 3.2484 3.2484 3.4367 3.4367 + 4.9959 4.9960 5.7775 5.7775 5.8219 5.8219 6.9215 6.9215 + 9.5966 9.5966 10.8232 10.8232 11.2790 11.2790 12.1965 12.1965 + 13.0022 13.0022 16.4380 16.4380 22.6123 22.6123 23.8305 23.8305 + 24.6857 24.6857 25.1816 25.1816 27.0425 27.0425 28.1230 28.1230 + 29.4080 29.4080 30.8789 30.8789 34.0350 34.0350 36.4941 36.4941 + 36.5698 36.5698 39.5563 39.5563 40.4906 40.4906 40.6612 40.6612 + + k = 0.0579-0.0579 0.5722 ( 2750 PWs) bands (ev): + + -48.9777 -48.9777 -25.4104 -25.4104 -25.3771 -25.3771 -25.2665 -25.2665 + -9.8700 -9.8700 -9.1956 -9.1956 3.2611 3.2611 3.4302 3.4302 + 5.0055 5.0055 5.7750 5.7750 5.8185 5.8185 6.9350 6.9350 + 9.5846 9.5846 10.8308 10.8308 11.2986 11.2986 12.1735 12.1735 + 12.9881 12.9881 16.4294 16.4294 22.6530 22.6530 23.7917 23.7917 + 24.7074 24.7074 25.1622 25.1622 27.0863 27.0863 28.0868 28.0868 + 29.3908 29.3908 30.8618 30.8618 34.0477 34.0477 36.5064 36.5064 + 36.5605 36.5605 39.5535 39.5535 40.4703 40.4703 40.6582 40.6582 + + k = 0.0506-0.0506 0.5722 ( 2750 PWs) bands (ev): + + -48.9777 -48.9777 -25.4090 -25.4090 -25.3780 -25.3780 -25.2665 -25.2665 + -9.8728 -9.8728 -9.1971 -9.1971 3.2733 3.2733 3.4236 3.4236 + 5.0141 5.0141 5.7686 5.7686 5.8195 5.8195 6.9470 6.9470 + 9.5739 9.5739 10.8376 10.8376 11.3171 11.3171 12.1519 12.1519 + 12.9756 12.9756 16.4218 16.4218 22.6916 22.6916 23.7543 23.7543 + 24.7290 24.7290 25.1431 25.1431 27.1285 27.1285 28.0509 28.0509 + 29.3759 29.3759 30.8467 30.8467 34.0591 34.0591 36.5124 36.5124 + 36.5571 36.5571 39.5503 39.5503 40.4525 40.4525 40.6559 40.6559 + + k = 0.0434-0.0434 0.5722 ( 2754 PWs) bands (ev): + + -48.9777 -48.9777 -25.4076 -25.4076 -25.3788 -25.3788 -25.2665 -25.2665 + -9.8753 -9.8753 -9.1984 -9.1984 3.2848 3.2848 3.4169 3.4169 + 5.0217 5.0217 5.7608 5.7608 5.8224 5.8224 6.9576 6.9576 + 9.5644 9.5644 10.8437 10.8437 11.3342 11.3342 12.1321 12.1321 + 12.9647 12.9647 16.4152 16.4152 22.7275 22.7275 23.7192 23.7192 + 24.7499 24.7499 25.1248 25.1248 27.1686 27.1686 28.0161 28.0161 + 29.3632 29.3632 30.8334 30.8334 34.0691 34.0691 36.5113 36.5113 + 36.5605 36.5605 39.5469 39.5469 40.4374 40.4374 40.6540 40.6540 + + k = 0.0362-0.0362 0.5722 ( 2754 PWs) bands (ev): + + -48.9777 -48.9777 -25.4064 -25.4064 -25.3796 -25.3796 -25.2665 -25.2665 + -9.8774 -9.8774 -9.1995 -9.1995 3.2956 3.2956 3.4103 3.4103 + 5.0283 5.0283 5.7530 5.7530 5.8257 5.8257 6.9667 6.9667 + 9.5563 9.5563 10.8489 10.8489 11.3495 11.3495 12.1144 12.1144 + 12.9554 12.9554 16.4096 16.4096 22.7601 22.7601 23.6869 23.6869 + 24.7698 24.7698 25.1074 25.1074 27.2058 27.2058 27.9832 27.9832 + 29.3527 29.3527 30.8222 30.8222 34.0777 34.0777 36.5064 36.5064 + 36.5672 36.5672 39.5436 39.5436 40.4247 40.4247 40.6526 40.6526 + + k = 0.0289-0.0289 0.5722 ( 2752 PWs) bands (ev): + + -48.9777 -48.9777 -25.4053 -25.4053 -25.3803 -25.3803 -25.2665 -25.2665 + -9.8791 -9.8791 -9.2004 -9.2004 3.3055 3.3055 3.4039 3.4039 + 5.0339 5.0339 5.7462 5.7462 5.8289 5.8289 6.9741 6.9741 + 9.5497 9.5497 10.8532 10.8532 11.3626 11.3626 12.0992 12.0992 + 12.9478 12.9478 16.4051 16.4051 22.7887 22.7887 23.6586 23.6586 + 24.7879 24.7879 25.0914 25.0914 27.2391 27.2391 27.9532 27.9532 + 29.3442 29.3442 30.8129 30.8129 34.0849 34.0849 36.5010 36.5010 + 36.5742 36.5742 39.5405 39.5405 40.4145 40.4145 40.6516 40.6516 + + k = 0.0217-0.0217 0.5722 ( 2754 PWs) bands (ev): + + -48.9777 -48.9777 -25.4045 -25.4045 -25.3809 -25.3809 -25.2665 -25.2665 + -9.8804 -9.8804 -9.2010 -9.2010 3.3142 3.3142 3.3978 3.3978 + 5.0382 5.0383 5.7406 5.7406 5.8315 5.8315 6.9800 6.9800 + 9.5444 9.5444 10.8567 10.8567 11.3734 11.3734 12.0869 12.0869 + 12.9419 12.9419 16.4015 16.4015 22.8123 22.8123 23.6350 23.6350 + 24.8037 24.8037 25.0774 25.0774 27.2673 27.2673 27.9275 27.9275 + 29.3377 29.3377 30.8056 30.8057 34.0905 34.0905 36.4961 36.4961 + 36.5803 36.5803 39.5380 39.5380 40.4066 40.4066 40.6508 40.6508 + + k = 0.0145-0.0145 0.5722 ( 2752 PWs) bands (ev): + + -48.9777 -48.9777 -25.4038 -25.4038 -25.3814 -25.3814 -25.2665 -25.2665 + -9.8814 -9.8814 -9.2015 -9.2015 3.3213 3.3213 3.3926 3.3926 + 5.0414 5.0414 5.7365 5.7365 5.8334 5.8334 6.9842 6.9842 + 9.5407 9.5407 10.8591 10.8591 11.3813 11.3813 12.0778 12.0778 + 12.9377 12.9377 16.3990 16.3990 22.8301 22.8301 23.6172 23.6172 + 24.8161 24.8161 25.0664 25.0664 27.2890 27.2890 27.9075 27.9075 + 29.3331 29.3331 30.8005 30.8005 34.0945 34.0945 36.4924 36.4924 + 36.5848 36.5848 39.5360 39.5360 40.4010 40.4010 40.6503 40.6503 + + k = 0.0072-0.0072 0.5722 ( 2764 PWs) bands (ev): + + -48.9777 -48.9777 -25.4034 -25.4034 -25.3817 -25.3817 -25.2665 -25.2665 + -9.8819 -9.8819 -9.2018 -9.2018 3.3261 3.3261 3.3890 3.3890 + 5.0433 5.0433 5.7339 5.7339 5.8346 5.8346 6.9867 6.9867 + 9.5384 9.5384 10.8606 10.8606 11.3862 11.3862 12.0723 12.0723 + 12.9351 12.9351 16.3975 16.3975 22.8412 22.8412 23.6062 23.6062 + 24.8241 24.8241 25.0592 25.0592 27.3028 27.3028 27.8947 27.8947 + 29.3303 29.3303 30.7972 30.7972 34.0969 34.0969 36.4901 36.4901 + 36.5875 36.5875 39.5348 39.5348 40.3977 40.3977 40.6500 40.6500 + + k = 0.0000 0.0000 0.5722 ( 2756 PWs) bands (ev): + + -48.9777 -48.9777 -25.4033 -25.4033 -25.3818 -25.3818 -25.2665 -25.2665 + -9.8821 -9.8821 -9.2019 -9.2019 3.3279 3.3279 3.3876 3.3876 + 5.0440 5.0440 5.7331 5.7331 5.8350 5.8350 6.9876 6.9876 + 9.5377 9.5377 10.8611 10.8611 11.3878 11.3878 12.0704 12.0704 + 12.9343 12.9343 16.3970 16.3970 22.8449 22.8449 23.6024 23.6024 + 24.8269 24.8269 25.0567 25.0567 27.3076 27.3076 27.8904 27.8904 + 29.3294 29.3294 30.7962 30.7962 34.0977 34.0977 36.4894 36.4894 + 36.5885 36.5885 39.5344 39.5344 40.3966 40.3966 40.6499 40.6499 + + k = 0.7272-0.7272 0.0000 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 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37.1890 37.1890 37.8079 37.8079 39.6152 39.6152 40.2268 40.2268 + + k = 0.7272-0.7272 0.0204 ( 2804 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4093 -25.4093 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6427 2.6427 2.8938 2.8938 + 3.3041 3.3041 4.4493 4.4493 5.0427 5.0427 7.0446 7.0446 + 10.3888 10.3888 10.8755 10.8755 11.9935 11.9935 13.6032 13.6032 + 14.5020 14.5020 18.8993 18.8993 19.5048 19.5048 23.0180 23.0180 + 23.9054 23.9054 25.1811 25.1811 28.4298 28.4299 29.8011 29.8011 + 31.4228 31.4228 33.1430 33.1430 34.4456 34.4456 35.8099 35.8099 + 37.1742 37.1742 37.8144 37.8144 39.6192 39.6192 40.2261 40.2261 + + k = 0.7272-0.7272 0.0307 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4093 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6440 2.6440 2.8933 2.8933 + 3.3037 3.3037 4.4416 4.4416 5.0522 5.0522 7.0419 7.0419 + 10.3909 10.3909 10.8738 10.8738 11.9934 11.9934 13.6031 13.6031 + 14.5024 14.5024 18.9011 18.9011 19.5033 19.5033 23.0179 23.0179 + 23.8957 23.8957 25.1979 25.1979 28.4123 28.4123 29.8085 29.8085 + 31.4246 31.4246 33.1486 33.1486 34.4465 34.4465 35.8108 35.8108 + 37.1505 37.1505 37.8247 37.8247 39.6249 39.6249 40.2256 40.2256 + + k = 0.7272-0.7272 0.0409 ( 2796 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4093 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6458 2.6458 2.8926 2.8926 + 3.3032 3.3032 4.4312 4.4312 5.0651 5.0651 7.0380 7.0380 + 10.3939 10.3939 10.8713 10.8713 11.9933 11.9933 13.6029 13.6029 + 14.5029 14.5029 18.9036 18.9036 19.5012 19.5012 23.0178 23.0178 + 23.8826 23.8826 25.2210 25.2210 28.3881 28.3881 29.8185 29.8185 + 31.4270 31.4270 33.1563 33.1563 34.4478 34.4478 35.8120 35.8120 + 37.1189 37.1189 37.8382 37.8382 39.6310 39.6310 40.2266 40.2266 + + k = 0.7272-0.7272 0.0511 ( 2796 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6481 2.6481 2.8918 2.8918 + 3.3025 3.3025 4.4187 4.4187 5.0809 5.0809 7.0332 7.0332 + 10.3976 10.3976 10.8681 10.8681 11.9932 11.9932 13.6026 13.6026 + 14.5035 14.5035 18.9069 18.9069 19.4985 19.4985 23.0176 23.0176 + 23.8666 23.8666 25.2498 25.2498 28.3579 28.3579 29.8307 29.8307 + 31.4301 31.4301 33.1661 33.1661 34.4493 34.4493 35.8135 35.8135 + 37.0806 37.0806 37.8541 37.8541 39.6357 39.6357 40.2306 40.2306 + + k = 0.7272-0.7272 0.0613 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6509 2.6509 2.8907 2.8907 + 3.3017 3.3017 4.4043 4.4043 5.0991 5.0991 7.0274 7.0274 + 10.4022 10.4022 10.8642 10.8642 11.9931 11.9931 13.6023 13.6023 + 14.5042 14.5042 18.9108 18.9108 19.4953 19.4953 23.0174 23.0174 + 23.8481 23.8481 25.2839 25.2839 28.3220 28.3220 29.8446 29.8446 + 31.4338 31.4338 33.1780 33.1780 34.4512 34.4512 35.8152 35.8152 + 37.0368 37.0368 37.8721 37.8721 39.6371 39.6371 40.2392 40.2392 + + k = 0.7272-0.7272 0.0715 ( 2794 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6542 2.6542 2.8894 2.8894 + 3.3008 3.3008 4.3886 4.3886 5.1193 5.1193 7.0206 7.0206 + 10.4076 10.4076 10.8597 10.8597 11.9929 11.9929 13.6020 13.6020 + 14.5050 14.5050 18.9154 18.9154 19.4915 19.4915 23.0173 23.0173 + 23.8277 23.8277 25.3228 25.3228 28.2811 28.2811 29.8598 29.8598 + 31.4380 31.4380 33.1920 33.1920 34.4533 34.4533 35.8170 35.8170 + 36.9886 36.9886 37.8917 37.8917 39.6333 39.6333 40.2539 40.2539 + + k = 0.7272-0.7272 0.0817 ( 2798 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6580 2.6580 2.8879 2.8879 + 3.2998 3.2998 4.3720 4.3720 5.1411 5.1411 7.0129 7.0129 + 10.4137 10.4137 10.8544 10.8544 11.9927 11.9927 13.6016 13.6016 + 14.5059 14.5059 18.9205 18.9205 19.4872 19.4872 23.0170 23.0170 + 23.8058 23.8058 25.3659 25.3659 28.2355 28.2355 29.8760 29.8760 + 31.4426 31.4426 33.2079 33.2079 34.4557 34.4557 35.8188 35.8188 + 36.9369 36.9369 37.9126 37.9126 39.6228 39.6228 40.2758 40.2758 + + k = 0.7272-0.7272 0.0920 ( 2798 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6622 2.6622 2.8862 2.8862 + 3.2986 3.2986 4.3547 4.3547 5.1641 5.1641 7.0045 7.0045 + 10.4205 10.4205 10.8486 10.8486 11.9925 11.9925 13.6012 13.6012 + 14.5069 14.5069 18.9263 18.9263 19.4824 19.4824 23.0168 23.0168 + 23.7829 23.7829 25.4128 25.4128 28.1860 28.1860 29.8927 29.8927 + 31.4477 31.4477 33.2256 33.2256 34.4582 34.4582 35.8206 35.8206 + 36.8828 36.8828 37.9348 37.9348 39.6051 39.6051 40.3052 40.3052 + + k = 0.7272-0.7272 0.1022 ( 2798 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6668 2.6668 2.8843 2.8843 + 3.2974 3.2974 4.3370 4.3370 5.1880 5.1880 6.9953 6.9953 + 10.4280 10.4280 10.8420 10.8420 11.9923 11.9923 13.6008 13.6008 + 14.5080 14.5080 18.9326 18.9326 19.4771 19.4771 23.0165 23.0165 + 23.7593 23.7593 25.4631 25.4631 28.1329 28.1329 29.9096 29.9096 + 31.4530 31.4530 33.2451 33.2451 34.4609 34.4609 35.8223 35.8223 + 36.8271 36.8271 37.9583 37.9583 39.5803 39.5803 40.3415 40.3415 + + k = 0.7272-0.7272 0.1124 ( 2798 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.6718 2.6718 2.8821 2.8821 + 3.2960 3.2960 4.3193 4.3193 5.2124 5.2124 6.9854 6.9854 + 10.4363 10.4363 10.8349 10.8349 11.9920 11.9920 13.6003 13.6003 + 14.5091 14.5091 18.9395 18.9395 19.4713 19.4713 23.0162 23.0162 + 23.7356 23.7356 25.5162 25.5162 28.0766 28.0766 29.9264 29.9264 + 31.4585 31.4585 33.2661 33.2662 34.4638 34.4638 35.8238 35.8238 + 36.7704 36.7704 37.9829 37.9829 39.5488 39.5488 40.3839 40.3839 + + k = 0.7272-0.7272 0.1226 ( 2798 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.6772 2.6772 2.8797 2.8797 + 3.2946 3.2946 4.3017 4.3017 5.2371 5.2371 6.9751 6.9751 + 10.4451 10.4451 10.8272 10.8272 11.9918 11.9918 13.5999 13.5999 + 14.5103 14.5103 18.9467 18.9467 19.4652 19.4652 23.0159 23.0159 + 23.7119 23.7119 25.5719 25.5719 28.0177 28.0177 29.9429 29.9429 + 31.4641 31.4641 33.2886 33.2886 34.4666 34.4666 35.8248 35.8248 + 36.7135 36.7135 38.0089 38.0089 39.5117 39.5117 40.4311 40.4311 + + k = 0.7272-0.7272 0.1328 ( 2804 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.6829 2.6829 2.8771 2.8771 + 3.2931 3.2931 4.2845 4.2845 5.2618 5.2618 6.9643 6.9643 + 10.4546 10.4546 10.8189 10.8189 11.9916 11.9916 13.5994 13.5994 + 14.5115 14.5115 18.9544 18.9544 19.4587 19.4587 23.0156 23.0156 + 23.6886 23.6886 25.6298 25.6298 27.9565 27.9565 29.9588 29.9588 + 31.4698 31.4698 33.3123 33.3123 34.4695 34.4695 35.8254 35.8254 + 36.6572 36.6572 38.0362 38.0362 39.4696 39.4696 40.4816 40.4816 + + k = 0.7272-0.7272 0.1430 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.6890 2.6890 2.8742 2.8742 + 3.2915 3.2915 4.2678 4.2678 5.2863 5.2863 6.9532 6.9532 + 10.4646 10.4646 10.8100 10.8100 11.9913 11.9913 13.5989 13.5989 + 14.5127 14.5127 18.9623 18.9623 19.4519 19.4519 23.0152 23.0152 + 23.6659 23.6659 25.6895 25.6895 27.8934 27.8934 29.9741 29.9741 + 31.4755 31.4755 33.3370 33.3370 34.4723 34.4723 35.8253 35.8253 + 36.6019 36.6019 38.0650 38.0650 39.4237 39.4237 40.5344 40.5344 + + k = 0.7272-0.7272 0.1533 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.6953 2.6953 2.8710 2.8710 + 3.2899 3.2899 4.2517 4.2517 5.3104 5.3104 6.9419 6.9419 + 10.4752 10.4752 10.8006 10.8006 11.9911 11.9911 13.5984 13.5984 + 14.5139 14.5139 18.9706 18.9706 19.4448 19.4448 23.0149 23.0149 + 23.6440 23.6440 25.7507 25.7507 27.8288 27.8288 29.9885 29.9885 + 31.4811 31.4811 33.3624 33.3624 34.4751 34.4751 35.8244 35.8244 + 36.5485 36.5485 38.0953 38.0953 39.3746 39.3746 40.5881 40.5881 + + k = 0.7272-0.7272 0.1635 ( 2794 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.7019 2.7019 2.8676 2.8676 + 3.2883 3.2883 4.2364 4.2364 5.3337 5.3337 6.9306 6.9306 + 10.4862 10.4862 10.7907 10.7907 11.9908 11.9908 13.5980 13.5980 + 14.5151 14.5151 18.9789 18.9789 19.4376 19.4376 23.0146 23.0146 + 23.6232 23.6232 25.8132 25.8132 27.7631 27.7631 30.0021 30.0021 + 31.4865 31.4865 33.3883 33.3883 34.4776 34.4776 35.8227 35.8227 + 36.4974 36.4974 38.1271 38.1271 39.3229 39.3229 40.6417 40.6417 + + k = 0.7272-0.7272 0.1737 ( 2798 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.7086 2.7086 2.8640 2.8640 + 3.2867 3.2867 4.2220 4.2220 5.3562 5.3562 6.9193 6.9193 + 10.4977 10.4977 10.7803 10.7803 11.9906 11.9906 13.5975 13.5975 + 14.5162 14.5162 18.9874 18.9874 19.4303 19.4303 23.0142 23.0142 + 23.6035 23.6035 25.8764 25.8764 27.6966 27.6966 30.0146 30.0146 + 31.4917 31.4917 33.4143 33.4143 34.4800 34.4800 35.8199 35.8199 + 36.4491 36.4491 38.1606 38.1606 39.2694 39.2694 40.6942 40.6942 + + k = 0.7272-0.7272 0.1839 ( 2798 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.7155 2.7155 2.8601 2.8601 + 3.2852 3.2852 4.2086 4.2086 5.3776 5.3776 6.9084 6.9084 + 10.5095 10.5095 10.7695 10.7695 11.9904 11.9904 13.5971 13.5971 + 14.5173 14.5173 18.9958 18.9958 19.4230 19.4230 23.0139 23.0139 + 23.5852 23.5852 25.9402 25.9402 27.6298 27.6298 30.0261 30.0261 + 31.4966 31.4966 33.4401 33.4401 34.4822 34.4822 35.8160 35.8160 + 36.4044 36.4044 38.1957 38.1957 39.2145 39.2145 40.7446 40.7446 + + k = 0.7272-0.7272 0.1941 ( 2794 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.7225 2.7225 2.8560 2.8560 + 3.2837 3.2837 4.1962 4.1962 5.3977 5.3977 6.8978 6.8978 + 10.5217 10.5218 10.7583 10.7583 11.9902 11.9902 13.5967 13.5967 + 14.5184 14.5184 19.0040 19.0040 19.4158 19.4158 23.0135 23.0135 + 23.5683 23.5683 26.0041 26.0041 27.5630 27.5630 30.0366 30.0366 + 31.5011 31.5011 33.4653 33.4653 34.4841 34.4841 35.8110 35.8110 + 36.3636 36.3636 38.2325 38.2325 39.1587 39.1587 40.7923 40.7923 + + k = 0.7272-0.7272 0.2043 ( 2794 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.7295 2.7295 2.8517 2.8517 + 3.2822 3.2822 4.1849 4.1849 5.4163 5.4163 6.8878 6.8878 + 10.5343 10.5343 10.7467 10.7467 11.9900 11.9900 13.5963 13.5963 + 14.5193 14.5193 19.0120 19.0120 19.4088 19.4088 23.0132 23.0132 + 23.5529 23.5529 26.0675 26.0675 27.4970 27.4970 30.0459 30.0459 + 31.5053 31.5053 33.4895 33.4895 34.4857 34.4857 35.8051 35.8051 + 36.3270 36.3270 38.2709 38.2709 39.1023 39.1023 40.8364 40.8364 + + k = 0.7272-0.7272 0.2146 ( 2786 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.7365 2.7365 2.8472 2.8472 + 3.2809 3.2809 4.1749 4.1749 5.4332 5.4332 6.8784 6.8784 + 10.5471 10.5471 10.7347 10.7347 11.9898 11.9898 13.5959 13.5959 + 14.5202 14.5202 19.0195 19.0195 19.4021 19.4021 23.0129 23.0129 + 23.5392 23.5392 26.1298 26.1298 27.4322 27.4322 30.0542 30.0542 + 31.5091 31.5091 33.5123 33.5123 34.4870 34.4870 35.7982 35.7982 + 36.2950 36.2950 38.3110 38.3110 39.0457 39.0457 40.8765 40.8765 + + k = 0.7272-0.7272 0.2248 ( 2786 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7431 -8.7431 2.7433 2.7433 2.8427 2.8427 + 3.2797 3.2797 4.1661 4.1661 5.4483 5.4483 6.8700 6.8700 + 10.5600 10.5600 10.7225 10.7225 11.9896 11.9896 13.5956 13.5956 + 14.5210 14.5210 19.0265 19.0265 19.3959 19.3959 23.0127 23.0127 + 23.5272 23.5272 26.1902 26.1902 27.3697 27.3697 30.0613 30.0613 + 31.5124 31.5124 33.5332 33.5332 34.4880 34.4880 35.7908 35.7908 + 36.2677 36.2677 38.3526 38.3526 38.9893 38.9893 40.9120 40.9120 + + k = 0.7272-0.7272 0.2350 ( 2782 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0746 -9.0746 -8.7432 -8.7432 2.7499 2.7499 2.8381 2.8381 + 3.2786 3.2786 4.1585 4.1585 5.4614 5.4614 6.8626 6.8626 + 10.5732 10.5732 10.7100 10.7100 11.9895 11.9895 13.5954 13.5954 + 14.5217 14.5217 19.0328 19.0328 19.3903 19.3903 23.0124 23.0124 + 23.5169 23.5169 26.2475 26.2475 27.3105 27.3105 30.0673 30.0673 + 31.5152 31.5152 33.5518 33.5518 34.4888 34.4888 35.7833 35.7833 + 36.2450 36.2450 38.3955 38.3955 38.9335 38.9335 40.9425 40.9425 + + k = 0.7272-0.7272 0.2452 ( 2774 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0745 -9.0745 -8.7432 -8.7432 2.7560 2.7560 2.8336 2.8336 + 3.2777 3.2777 4.1523 4.1523 5.4723 5.4723 6.8563 6.8563 + 10.5863 10.5863 10.6974 10.6974 11.9894 11.9894 13.5951 13.5951 + 14.5222 14.5222 19.0382 19.0382 19.3855 19.3855 23.0122 23.0122 + 23.5084 23.5084 26.3001 26.3001 27.2563 27.2563 30.0723 30.0723 + 31.5176 31.5176 33.5678 33.5678 34.4894 34.4894 35.7762 35.7762 + 36.2269 36.2269 38.4395 38.4395 38.8788 38.8788 40.9678 40.9678 + + k = 0.7272-0.7272 0.2554 ( 2774 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0745 -9.0745 -8.7432 -8.7432 2.7614 2.7614 2.8294 2.8294 + 3.2770 3.2770 4.1475 4.1475 5.4810 5.4810 6.8513 6.8513 + 10.5994 10.5994 10.6847 10.6847 11.9893 11.9893 13.5950 13.5950 + 14.5227 14.5227 19.0425 19.0425 19.3815 19.3815 23.0121 23.0121 + 23.5018 23.5018 26.3460 26.3460 27.2092 27.2092 30.0761 30.0761 + 31.5195 31.5195 33.5806 33.5806 34.4898 34.4898 35.7699 35.7699 + 36.2132 36.2132 38.4838 38.4838 38.8259 38.8259 40.9877 40.9877 + + k = 0.7272-0.7272 0.2657 ( 2774 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0745 -9.0745 -8.7432 -8.7432 2.7659 2.7659 2.8260 2.8260 + 3.2765 3.2765 4.1440 4.1440 5.4872 5.4872 6.8476 6.8476 + 10.6121 10.6121 10.6723 10.6723 11.9892 11.9892 13.5948 13.5948 + 14.5230 14.5230 19.0458 19.0458 19.3786 19.3786 23.0119 23.0119 + 23.4970 23.4970 26.3823 26.3823 27.1720 27.1720 30.0788 30.0788 + 31.5208 31.5208 33.5900 33.5900 34.4900 34.4900 35.7651 35.7651 + 36.2036 36.2036 38.5271 38.5271 38.7764 38.7764 41.0019 41.0019 + + k = 0.7272-0.7272 0.2759 ( 2774 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0745 -9.0745 -8.7432 -8.7432 2.7688 2.7688 2.8236 2.8236 + 3.2762 3.2762 4.1419 4.1419 5.4910 5.4910 6.8454 6.8454 + 10.6235 10.6235 10.6611 10.6611 11.9892 11.9892 13.5948 13.5948 + 14.5232 14.5232 19.0478 19.0478 19.3768 19.3768 23.0119 23.0119 + 23.4942 23.4942 26.4059 26.4059 27.1479 27.1479 30.0805 30.0805 + 31.5216 31.5216 33.5958 33.5958 34.4901 34.4901 35.7620 35.7620 + 36.1979 36.1979 38.5647 38.5647 38.7351 38.7351 41.0105 41.0105 + + k = 0.7272-0.7272 0.2861 ( 2784 PWs) bands (ev): + + -48.9731 -48.9731 -25.5548 -25.5548 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0745 -9.0745 -8.7432 -8.7432 2.7699 2.7699 2.8227 2.8227 + 3.2761 3.2761 4.1412 4.1412 5.4923 5.4923 6.8446 6.8446 + 10.6293 10.6293 10.6554 10.6554 11.9891 11.9891 13.5947 13.5947 + 14.5233 14.5233 19.0484 19.0484 19.3762 19.3762 23.0118 23.0118 + 23.4932 23.4932 26.4141 26.4141 27.1394 27.1394 30.0810 30.0810 + 31.5218 31.5218 33.5977 33.5977 34.4901 34.4901 35.7609 35.7609 + 36.1960 36.1960 38.5822 38.5822 38.7163 38.7163 41.0133 41.0133 + + Writing all to output data dir ./out/TiO2.save/ : + XML data file, pseudopotentials, collected wavefunctions + + init_run : 0.79s CPU 0.81s WALL ( 1 calls) + electrons : 220.38s CPU 227.21s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.05s CPU 0.06s WALL ( 156 calls) + wfcinit:wfcr : 9.41s CPU 9.75s WALL ( 156 calls) + potinit : 0.28s CPU 0.29s WALL ( 1 calls) + hinit0 : 0.43s CPU 0.43s WALL ( 1 calls) + + Called by electrons: + c_bands : 220.35s CPU 227.16s WALL ( 1 calls) + v_of_rho : 0.08s CPU 0.09s WALL ( 1 calls) + v_h : 0.00s CPU 0.01s WALL ( 1 calls) + v_xc : 0.08s CPU 0.08s WALL ( 1 calls) + newd : 0.04s CPU 0.04s WALL ( 1 calls) + PAW_pot : 0.04s CPU 0.04s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.08s CPU 0.09s WALL ( 156 calls) + cegterg : 205.94s CPU 212.25s WALL ( 317 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 25.01s CPU 25.20s WALL ( 5457 calls) + cegterg:over : 9.00s CPU 9.28s WALL ( 5301 calls) + cegterg:upda : 5.56s CPU 5.59s WALL ( 5301 calls) + cegterg:last : 11.74s CPU 11.76s WALL ( 2637 calls) + h_psi : 158.10s CPU 164.13s WALL ( 5774 calls) + s_psi : 2.42s CPU 2.49s WALL ( 5774 calls) + g_psi : 0.79s CPU 0.80s WALL ( 5301 calls) + + Called by h_psi: + h_psi:calbec : 3.54s CPU 3.69s WALL ( 5774 calls) + vloc_psi : 151.43s CPU 157.21s WALL ( 5774 calls) + add_vuspsi : 2.58s CPU 2.68s WALL ( 5774 calls) + + General routines + calbec : 3.52s CPU 3.67s WALL ( 5774 calls) + fft : 0.26s CPU 0.27s WALL ( 13 calls) + ffts : 0.14s CPU 0.14s WALL ( 1 calls) + fftw : 120.26s CPU 124.84s WALL ( 366580 calls) + interpolate : 0.15s CPU 0.15s WALL ( 1 calls) + davcio : 0.12s CPU 0.19s WALL ( 312 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.04s CPU 0.04s WALL ( 1 calls) + + PWSCF : 3m41.92s CPU 3m49.25s WALL + + + This run was terminated on: 15:19: 1 13May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/datasets/TiO2/outputs/cond/TiO2.chk b/datasets/TiO2/outputs/cond/TiO2.chk new file mode 100644 index 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a/datasets/TiO2/outputs/cond/TiO2_band.kpt b/datasets/TiO2/outputs/cond/TiO2_band.kpt new file mode 100644 index 0000000000000000000000000000000000000000..53e01ee1a7c6a59ebd9a86e2eda9d3a7c0ce0f21 --- /dev/null +++ b/datasets/TiO2/outputs/cond/TiO2_band.kpt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bab54773872f811578f6a54eb04aa0f3500efb055eef4b661769211db31dd5a9 +size 26716 diff --git a/datasets/TiO2/outputs/cond/TiO2_band.labelinfo.dat b/datasets/TiO2/outputs/cond/TiO2_band.labelinfo.dat new file mode 100644 index 0000000000000000000000000000000000000000..b0407431bb63e0c8c87db06f59a33540d2779403 --- /dev/null +++ b/datasets/TiO2/outputs/cond/TiO2_band.labelinfo.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9fdb9db6ea489125b9d42fde6e6de3bdc41923b15bcafa3ebb4ad64993933eb +size 1417 diff --git a/datasets/TiO2/outputs/cond/TiO2_tb.dat b/datasets/TiO2/outputs/cond/TiO2_tb.dat new file mode 100644 index 0000000000000000000000000000000000000000..34c376bfe809dd8b51d662d1c5dab6d76a33018c --- /dev/null +++ b/datasets/TiO2/outputs/cond/TiO2_tb.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6884d4f7cc159486032eb17bf1b378d68cfe85c4164be2abec61d732798a53e +size 4926183 diff --git a/datasets/TiO2/outputs/cond/TiO2_wsvec.dat b/datasets/TiO2/outputs/cond/TiO2_wsvec.dat new file mode 100644 index 0000000000000000000000000000000000000000..96b4e8fe966202da9ff96fb6a0412f456e9b8ca9 --- /dev/null +++ b/datasets/TiO2/outputs/cond/TiO2_wsvec.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f092474f661bb81c13c1a8f26576f7a0718d65d3299ee8b03eacc1ea099aba1a +size 1531905 diff --git a/datasets/TiO2/outputs/nscf.out b/datasets/TiO2/outputs/nscf.out new file mode 100644 index 0000000000000000000000000000000000000000..70d4edb4416509bb04883e253e4358d161085a48 --- /dev/null +++ b/datasets/TiO2/outputs/nscf.out @@ -0,0 +1,3535 @@ + + Program PWSCF v.7.4 starts on 13May2025 at 16:15:33 + Git branch: HEAD + Last git commit: a546703a761ccaf2e961f281526947e5269d4e69 + Last git commit date: Mon Oct 21 12:38:43 2024 +0000 + Last git commit subject: Merge branch 'master-qe-v7.4' into 'master' + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 8824 MiB available memory on the printing compute node when the environment starts + + Reading input from nscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + Atomic positions and unit cell read from directory: + ./out/TiO2.save/ + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 4 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1466 731 312 31346 11078 3145 + Max 1467 732 313 31347 11079 3146 + Sum 2933 1463 625 62693 22157 6291 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 10.3962 a.u. + unit-cell volume = 464.1772 (a.u.)^3 + number of atoms/cell = 6 + number of atomic types = 2 + number of electrons = 48.00 + number of Kohn-Sham states= 34 + kinetic-energy cutoff = 50.0000 Ry + charge density cutoff = 400.0000 Ry + Exchange-correlation= SLA PW PSX PSC + ( 1 4 10 8 0 0 0) + + celldm(1)= 10.396236 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.343777 0.343777 0.873862 ) + a(2) = ( 0.343777 -0.343777 0.873862 ) + a(3) = ( 0.343777 0.343777 -0.873862 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.000000 1.454433 0.572173 ) + b(2) = ( 1.454433 0.000000 0.572173 ) + b(3) = ( 1.454433 1.454433 0.000000 ) + + + PseudoPot. # 1 for Ti read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/ti_pbesol_v1.4.uspp.F.UPF + MD5 check sum: 193cf2c0c3c6a4da613d69453fa7e3e9 + Pseudo is Ultrasoft + core correction, Zval = 12.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 851 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 + 1.000 1.000 + + PseudoPot. # 2 for O read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/O.pbesol-n-kjpaw_psl.0.1.UPF + MD5 check sum: 81d73d1479e654e5638b0319f0d6c2c7 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Ti 12.00 47.86700 Ti( 1.00) + O 6.00 15.99900 O ( 1.00) + + 16 Sym. Ops., with inversion, found ( 8 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 0 ) + ( 1 0 0 ) + ( -1 -1 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 0 1 ) f =( 0.2500000 ) + ( -1 -1 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( 0.5000000 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 -1 -1 ) f =( 0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 1 0 ) ( 0.5000000 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 0 ) + ( 0 -1 0 ) + ( 1 1 1 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) + ( -1 0 0 ) + ( 0 0 -1 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 1 1 1 ) f =( 0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( 0.5000000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 0 0 -1 ) f =( 0.2500000 ) + ( 1 1 1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( 0.5000000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 9 inversion + + cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( 0.5000000 ) + + cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(10) = ( 0 -1 0 ) f =( 0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 1 1 1 ) ( 0.5000000 ) + + cart. s(10) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 -1 ) + ( 1 1 1 ) + ( -1 0 0 ) + + cart. s(11) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(12) = ( 1 1 1 ) + ( 0 0 -1 ) + ( 0 -1 0 ) + + cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(13) = ( 1 0 0 ) f =( 0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 -1 -1 ) ( 0.5000000 ) + + cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(14) = ( 0 1 0 ) f =( 0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 0 0 1 ) ( 0.5000000 ) + + cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(15) = ( -1 -1 -1 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(16) = ( 0 0 1 ) + ( -1 -1 -1 ) + ( 0 1 0 ) + + cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Ti tau( 1) = ( 0.3437765 0.3437765 0.8738623 ) + 2 Ti tau( 2) = ( 0.0000000 0.3437765 0.4369312 ) + 3 O tau( 3) = ( 0.0000000 0.3437765 0.7989760 ) + 4 O tau( 4) = ( 0.0000000 0.0000000 0.3620449 ) + 5 O tau( 5) = ( 0.0000000 0.3437765 0.0748863 ) + 6 O tau( 6) = ( 0.0000000 0.0000000 1.3856798 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Ti tau( 1) = ( 1.0000000 1.0000000 1.0000000 ) + 2 Ti tau( 2) = ( 0.7500000 0.2500000 0.5000000 ) + 3 O tau( 3) = ( 0.9571521 0.4571521 0.5000000 ) + 4 O tau( 4) = ( 0.2071521 0.2071521 0.0000000 ) + 5 O tau( 5) = ( 0.5428479 0.0428479 0.5000000 ) + 6 O tau( 6) = ( 0.7928479 0.7928479 0.0000000 ) + + number of k points= 288 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 + k( 2) = ( 0.1818041 0.1818041 0.0000000), wk = 0.0069444 + k( 3) = ( 0.3636083 0.3636083 0.0000000), wk = 0.0069444 + k( 4) = ( 0.5454124 0.5454124 0.0000000), wk = 0.0069444 + k( 5) = ( 0.7272166 0.7272166 0.0000000), wk = 0.0069444 + k( 6) = ( 0.9090207 0.9090207 0.0000000), wk = 0.0069444 + k( 7) = ( 1.0908249 1.0908249 0.0000000), wk = 0.0069444 + k( 8) = ( 1.2726290 1.2726290 0.0000000), wk = 0.0069444 + k( 9) = ( 0.2424055 0.0000000 0.0953621), wk = 0.0069444 + k( 10) = ( 0.4242097 0.1818041 0.0953621), wk = 0.0069444 + k( 11) = ( 0.6060138 0.3636083 0.0953621), wk = 0.0069444 + k( 12) = ( 0.7878180 0.5454124 0.0953621), wk = 0.0069444 + k( 13) = ( 0.9696221 0.7272166 0.0953621), wk = 0.0069444 + k( 14) = ( 1.1514262 0.9090207 0.0953621), wk = 0.0069444 + k( 15) = ( 1.3332304 1.0908249 0.0953621), wk = 0.0069444 + k( 16) = ( 1.5150345 1.2726290 0.0953621), wk = 0.0069444 + k( 17) = ( 0.4848110 0.0000000 0.1907242), wk = 0.0069444 + k( 18) = ( 0.6666152 0.1818041 0.1907242), wk = 0.0069444 + k( 19) = ( 0.8484193 0.3636083 0.1907242), wk = 0.0069444 + k( 20) = ( 1.0302235 0.5454124 0.1907242), wk = 0.0069444 + k( 21) = ( 1.2120276 0.7272166 0.1907242), wk = 0.0069444 + k( 22) = ( 1.3938318 0.9090207 0.1907242), wk = 0.0069444 + k( 23) = ( 1.5756359 1.0908249 0.1907242), wk = 0.0069444 + k( 24) = ( 1.7574401 1.2726290 0.1907242), wk = 0.0069444 + k( 25) = ( 0.7272166 0.0000000 0.2860863), wk = 0.0069444 + k( 26) = ( 0.9090207 0.1818041 0.2860863), wk = 0.0069444 + k( 27) = ( 1.0908249 0.3636083 0.2860863), wk = 0.0069444 + k( 28) = ( 1.2726290 0.5454124 0.2860863), wk = 0.0069444 + k( 29) = ( 1.4544332 0.7272166 0.2860863), wk = 0.0069444 + k( 30) = ( 1.6362373 0.9090207 0.2860863), wk = 0.0069444 + k( 31) = ( 1.8180414 1.0908249 0.2860863), wk = 0.0069444 + k( 32) = ( 1.9998456 1.2726290 0.2860863), wk = 0.0069444 + k( 33) = ( 0.9696221 0.0000000 0.3814483), wk = 0.0069444 + k( 34) = ( 1.1514262 0.1818041 0.3814483), wk = 0.0069444 + k( 35) = ( 1.3332304 0.3636083 0.3814483), wk = 0.0069444 + k( 36) = ( 1.5150345 0.5454124 0.3814483), wk = 0.0069444 + k( 37) = ( 1.6968387 0.7272166 0.3814483), wk = 0.0069444 + k( 38) = ( 1.8786428 0.9090207 0.3814483), wk = 0.0069444 + k( 39) = ( 2.0604470 1.0908249 0.3814483), wk = 0.0069444 + k( 40) = ( 2.2422511 1.2726290 0.3814483), wk = 0.0069444 + k( 41) = ( 1.2120276 0.0000000 0.4768104), wk = 0.0069444 + k( 42) = ( 1.3938318 0.1818041 0.4768104), wk = 0.0069444 + k( 43) = ( 1.5756359 0.3636083 0.4768104), wk = 0.0069444 + k( 44) = ( 1.7574401 0.5454124 0.4768104), wk = 0.0069444 + k( 45) = ( 1.9392442 0.7272166 0.4768104), wk = 0.0069444 + k( 46) = ( 2.1210483 0.9090207 0.4768104), wk = 0.0069444 + k( 47) = ( 2.3028525 1.0908249 0.4768104), wk = 0.0069444 + k( 48) = ( 2.4846566 1.2726290 0.4768104), wk = 0.0069444 + k( 49) = ( 0.0000000 0.2424055 0.0953621), wk = 0.0069444 + k( 50) = ( 0.1818041 0.4242097 0.0953621), wk = 0.0069444 + k( 51) = ( 0.3636083 0.6060138 0.0953621), wk = 0.0069444 + k( 52) = ( 0.5454124 0.7878180 0.0953621), wk = 0.0069444 + k( 53) = ( 0.7272166 0.9696221 0.0953621), wk = 0.0069444 + k( 54) = ( 0.9090207 1.1514262 0.0953621), wk = 0.0069444 + k( 55) = ( 1.0908249 1.3332304 0.0953621), wk = 0.0069444 + k( 56) = ( 1.2726290 1.5150345 0.0953621), wk = 0.0069444 + k( 57) = ( 0.2424055 0.2424055 0.1907242), wk = 0.0069444 + k( 58) = ( 0.4242097 0.4242097 0.1907242), wk = 0.0069444 + k( 59) = ( 0.6060138 0.6060138 0.1907242), wk = 0.0069444 + k( 60) = ( 0.7878180 0.7878180 0.1907242), wk = 0.0069444 + k( 61) = ( 0.9696221 0.9696221 0.1907242), wk = 0.0069444 + k( 62) = ( 1.1514262 1.1514262 0.1907242), wk = 0.0069444 + k( 63) = ( 1.3332304 1.3332304 0.1907242), wk = 0.0069444 + k( 64) = ( 1.5150345 1.5150345 0.1907242), wk = 0.0069444 + k( 65) = ( 0.4848110 0.2424055 0.2860863), wk = 0.0069444 + k( 66) = ( 0.6666152 0.4242097 0.2860863), wk = 0.0069444 + k( 67) = ( 0.8484193 0.6060138 0.2860863), wk = 0.0069444 + k( 68) = ( 1.0302235 0.7878180 0.2860863), wk = 0.0069444 + k( 69) = ( 1.2120276 0.9696221 0.2860863), wk = 0.0069444 + k( 70) = ( 1.3938318 1.1514262 0.2860863), wk = 0.0069444 + k( 71) = ( 1.5756359 1.3332304 0.2860863), wk = 0.0069444 + k( 72) = ( 1.7574401 1.5150345 0.2860863), wk = 0.0069444 + k( 73) = ( 0.7272166 0.2424055 0.3814483), wk = 0.0069444 + k( 74) = ( 0.9090207 0.4242097 0.3814483), wk = 0.0069444 + k( 75) = ( 1.0908249 0.6060138 0.3814483), wk = 0.0069444 + k( 76) = ( 1.2726290 0.7878180 0.3814483), wk = 0.0069444 + k( 77) = ( 1.4544332 0.9696221 0.3814483), wk = 0.0069444 + k( 78) = ( 1.6362373 1.1514262 0.3814483), wk = 0.0069444 + k( 79) = ( 1.8180414 1.3332304 0.3814483), wk = 0.0069444 + k( 80) = ( 1.9998456 1.5150345 0.3814483), wk = 0.0069444 + k( 81) = ( 0.9696221 0.2424055 0.4768104), wk = 0.0069444 + k( 82) = ( 1.1514262 0.4242097 0.4768104), wk = 0.0069444 + k( 83) = ( 1.3332304 0.6060138 0.4768104), wk = 0.0069444 + k( 84) = ( 1.5150345 0.7878180 0.4768104), wk = 0.0069444 + k( 85) = ( 1.6968387 0.9696221 0.4768104), wk = 0.0069444 + k( 86) = ( 1.8786428 1.1514262 0.4768104), wk = 0.0069444 + k( 87) = ( 2.0604470 1.3332304 0.4768104), wk = 0.0069444 + k( 88) = ( 2.2422511 1.5150345 0.4768104), wk = 0.0069444 + k( 89) = ( 1.2120276 0.2424055 0.5721725), wk = 0.0069444 + k( 90) = ( 1.3938318 0.4242097 0.5721725), wk = 0.0069444 + k( 91) = ( 1.5756359 0.6060138 0.5721725), wk = 0.0069444 + k( 92) = ( 1.7574401 0.7878180 0.5721725), wk = 0.0069444 + k( 93) = ( 1.9392442 0.9696221 0.5721725), wk = 0.0069444 + k( 94) = ( 2.1210483 1.1514262 0.5721725), wk = 0.0069444 + k( 95) = ( 2.3028525 1.3332304 0.5721725), wk = 0.0069444 + k( 96) = ( 2.4846566 1.5150345 0.5721725), wk = 0.0069444 + k( 97) = ( 0.0000000 0.4848110 0.1907242), wk = 0.0069444 + k( 98) = ( 0.1818041 0.6666152 0.1907242), wk = 0.0069444 + k( 99) = ( 0.3636083 0.8484193 0.1907242), wk = 0.0069444 + k( 100) = ( 0.5454124 1.0302235 0.1907242), wk = 0.0069444 + k( 101) = ( 0.7272166 1.2120276 0.1907242), wk = 0.0069444 + k( 102) = ( 0.9090207 1.3938318 0.1907242), wk = 0.0069444 + k( 103) = ( 1.0908249 1.5756359 0.1907242), wk = 0.0069444 + k( 104) = ( 1.2726290 1.7574401 0.1907242), wk = 0.0069444 + k( 105) = ( 0.2424055 0.4848110 0.2860863), wk = 0.0069444 + k( 106) = ( 0.4242097 0.6666152 0.2860863), wk = 0.0069444 + k( 107) = ( 0.6060138 0.8484193 0.2860863), wk = 0.0069444 + k( 108) = ( 0.7878180 1.0302235 0.2860863), wk = 0.0069444 + k( 109) = ( 0.9696221 1.2120276 0.2860863), wk = 0.0069444 + k( 110) = ( 1.1514262 1.3938318 0.2860863), wk = 0.0069444 + k( 111) = ( 1.3332304 1.5756359 0.2860863), wk = 0.0069444 + k( 112) = ( 1.5150345 1.7574401 0.2860863), wk = 0.0069444 + k( 113) = ( 0.4848110 0.4848110 0.3814483), wk = 0.0069444 + k( 114) = ( 0.6666152 0.6666152 0.3814483), wk = 0.0069444 + k( 115) = ( 0.8484193 0.8484193 0.3814483), wk = 0.0069444 + k( 116) = ( 1.0302235 1.0302235 0.3814483), wk = 0.0069444 + k( 117) = ( 1.2120276 1.2120276 0.3814483), wk = 0.0069444 + k( 118) = ( 1.3938318 1.3938318 0.3814483), wk = 0.0069444 + k( 119) = ( 1.5756359 1.5756359 0.3814483), wk = 0.0069444 + k( 120) = ( 1.7574401 1.7574401 0.3814483), wk = 0.0069444 + k( 121) = ( 0.7272166 0.4848110 0.4768104), wk = 0.0069444 + k( 122) = ( 0.9090207 0.6666152 0.4768104), wk = 0.0069444 + k( 123) = ( 1.0908249 0.8484193 0.4768104), wk = 0.0069444 + k( 124) = ( 1.2726290 1.0302235 0.4768104), wk = 0.0069444 + k( 125) = ( 1.4544332 1.2120276 0.4768104), wk = 0.0069444 + k( 126) = ( 1.6362373 1.3938318 0.4768104), wk = 0.0069444 + k( 127) = ( 1.8180414 1.5756359 0.4768104), wk = 0.0069444 + k( 128) = ( 1.9998456 1.7574401 0.4768104), wk = 0.0069444 + k( 129) = ( 0.9696221 0.4848110 0.5721725), wk = 0.0069444 + k( 130) = ( 1.1514262 0.6666152 0.5721725), wk = 0.0069444 + k( 131) = ( 1.3332304 0.8484193 0.5721725), wk = 0.0069444 + k( 132) = ( 1.5150345 1.0302235 0.5721725), wk = 0.0069444 + k( 133) = ( 1.6968387 1.2120276 0.5721725), wk = 0.0069444 + k( 134) = ( 1.8786428 1.3938318 0.5721725), wk = 0.0069444 + k( 135) = ( 2.0604470 1.5756359 0.5721725), wk = 0.0069444 + k( 136) = ( 2.2422511 1.7574401 0.5721725), wk = 0.0069444 + k( 137) = ( 1.2120276 0.4848110 0.6675346), wk = 0.0069444 + k( 138) = ( 1.3938318 0.6666152 0.6675346), wk = 0.0069444 + k( 139) = ( 1.5756359 0.8484193 0.6675346), wk = 0.0069444 + k( 140) = ( 1.7574401 1.0302235 0.6675346), wk = 0.0069444 + k( 141) = ( 1.9392442 1.2120276 0.6675346), wk = 0.0069444 + k( 142) = ( 2.1210483 1.3938318 0.6675346), wk = 0.0069444 + k( 143) = ( 2.3028525 1.5756359 0.6675346), wk = 0.0069444 + k( 144) = ( 2.4846566 1.7574401 0.6675346), wk = 0.0069444 + k( 145) = ( 0.0000000 0.7272166 0.2860863), wk = 0.0069444 + k( 146) = ( 0.1818041 0.9090207 0.2860863), wk = 0.0069444 + k( 147) = ( 0.3636083 1.0908249 0.2860863), wk = 0.0069444 + k( 148) = ( 0.5454124 1.2726290 0.2860863), wk = 0.0069444 + k( 149) = ( 0.7272166 1.4544332 0.2860863), wk = 0.0069444 + k( 150) = ( 0.9090207 1.6362373 0.2860863), wk = 0.0069444 + k( 151) = ( 1.0908249 1.8180414 0.2860863), wk = 0.0069444 + k( 152) = ( 1.2726290 1.9998456 0.2860863), wk = 0.0069444 + k( 153) = ( 0.2424055 0.7272166 0.3814483), wk = 0.0069444 + k( 154) = ( 0.4242097 0.9090207 0.3814483), wk = 0.0069444 + k( 155) = ( 0.6060138 1.0908249 0.3814483), wk = 0.0069444 + k( 156) = ( 0.7878180 1.2726290 0.3814483), wk = 0.0069444 + k( 157) = ( 0.9696221 1.4544332 0.3814483), wk = 0.0069444 + k( 158) = ( 1.1514262 1.6362373 0.3814483), wk = 0.0069444 + k( 159) = ( 1.3332304 1.8180414 0.3814483), wk = 0.0069444 + k( 160) = ( 1.5150345 1.9998456 0.3814483), wk = 0.0069444 + k( 161) = ( 0.4848110 0.7272166 0.4768104), wk = 0.0069444 + k( 162) = ( 0.6666152 0.9090207 0.4768104), wk = 0.0069444 + k( 163) = ( 0.8484193 1.0908249 0.4768104), wk = 0.0069444 + k( 164) = ( 1.0302235 1.2726290 0.4768104), wk = 0.0069444 + k( 165) = ( 1.2120276 1.4544332 0.4768104), wk = 0.0069444 + k( 166) = ( 1.3938318 1.6362373 0.4768104), wk = 0.0069444 + k( 167) = ( 1.5756359 1.8180414 0.4768104), wk = 0.0069444 + k( 168) = ( 1.7574401 1.9998456 0.4768104), wk = 0.0069444 + k( 169) = ( 0.7272166 0.7272166 0.5721725), wk = 0.0069444 + k( 170) = ( 0.9090207 0.9090207 0.5721725), wk = 0.0069444 + k( 171) = ( 1.0908249 1.0908249 0.5721725), wk = 0.0069444 + k( 172) = ( 1.2726290 1.2726290 0.5721725), wk = 0.0069444 + k( 173) = ( 1.4544332 1.4544332 0.5721725), wk = 0.0069444 + k( 174) = ( 1.6362373 1.6362373 0.5721725), wk = 0.0069444 + k( 175) = ( 1.8180414 1.8180414 0.5721725), wk = 0.0069444 + k( 176) = ( 1.9998456 1.9998456 0.5721725), wk = 0.0069444 + k( 177) = ( 0.9696221 0.7272166 0.6675346), wk = 0.0069444 + k( 178) = ( 1.1514262 0.9090207 0.6675346), wk = 0.0069444 + k( 179) = ( 1.3332304 1.0908249 0.6675346), wk = 0.0069444 + k( 180) = ( 1.5150345 1.2726290 0.6675346), wk = 0.0069444 + k( 181) = ( 1.6968387 1.4544332 0.6675346), wk = 0.0069444 + k( 182) = ( 1.8786428 1.6362373 0.6675346), wk = 0.0069444 + k( 183) = ( 2.0604470 1.8180414 0.6675346), wk = 0.0069444 + k( 184) = ( 2.2422511 1.9998456 0.6675346), wk = 0.0069444 + k( 185) = ( 1.2120276 0.7272166 0.7628967), wk = 0.0069444 + k( 186) = ( 1.3938318 0.9090207 0.7628967), wk = 0.0069444 + k( 187) = ( 1.5756359 1.0908249 0.7628967), wk = 0.0069444 + k( 188) = ( 1.7574401 1.2726290 0.7628967), wk = 0.0069444 + k( 189) = ( 1.9392442 1.4544332 0.7628967), wk = 0.0069444 + k( 190) = ( 2.1210483 1.6362373 0.7628967), wk = 0.0069444 + k( 191) = ( 2.3028525 1.8180414 0.7628967), wk = 0.0069444 + k( 192) = ( 2.4846566 1.9998456 0.7628967), wk = 0.0069444 + k( 193) = ( 0.0000000 0.9696221 0.3814483), wk = 0.0069444 + k( 194) = ( 0.1818041 1.1514262 0.3814483), wk = 0.0069444 + k( 195) = ( 0.3636083 1.3332304 0.3814483), wk = 0.0069444 + k( 196) = ( 0.5454124 1.5150345 0.3814483), wk = 0.0069444 + k( 197) = ( 0.7272166 1.6968387 0.3814483), wk = 0.0069444 + k( 198) = ( 0.9090207 1.8786428 0.3814483), wk = 0.0069444 + k( 199) = ( 1.0908249 2.0604470 0.3814483), wk = 0.0069444 + k( 200) = ( 1.2726290 2.2422511 0.3814483), wk = 0.0069444 + k( 201) = ( 0.2424055 0.9696221 0.4768104), wk = 0.0069444 + k( 202) = ( 0.4242097 1.1514262 0.4768104), wk = 0.0069444 + k( 203) = ( 0.6060138 1.3332304 0.4768104), wk = 0.0069444 + k( 204) = ( 0.7878180 1.5150345 0.4768104), wk = 0.0069444 + k( 205) = ( 0.9696221 1.6968387 0.4768104), wk = 0.0069444 + k( 206) = ( 1.1514262 1.8786428 0.4768104), wk = 0.0069444 + k( 207) = ( 1.3332304 2.0604470 0.4768104), wk = 0.0069444 + k( 208) = ( 1.5150345 2.2422511 0.4768104), wk = 0.0069444 + k( 209) = ( 0.4848110 0.9696221 0.5721725), wk = 0.0069444 + k( 210) = ( 0.6666152 1.1514262 0.5721725), wk = 0.0069444 + k( 211) = ( 0.8484193 1.3332304 0.5721725), wk = 0.0069444 + k( 212) = ( 1.0302235 1.5150345 0.5721725), wk = 0.0069444 + k( 213) = ( 1.2120276 1.6968387 0.5721725), wk = 0.0069444 + k( 214) = ( 1.3938318 1.8786428 0.5721725), wk = 0.0069444 + k( 215) = ( 1.5756359 2.0604470 0.5721725), wk = 0.0069444 + k( 216) = ( 1.7574401 2.2422511 0.5721725), wk = 0.0069444 + k( 217) = ( 0.7272166 0.9696221 0.6675346), wk = 0.0069444 + k( 218) = ( 0.9090207 1.1514262 0.6675346), wk = 0.0069444 + k( 219) = ( 1.0908249 1.3332304 0.6675346), wk = 0.0069444 + k( 220) = ( 1.2726290 1.5150345 0.6675346), wk = 0.0069444 + k( 221) = ( 1.4544332 1.6968387 0.6675346), wk = 0.0069444 + k( 222) = ( 1.6362373 1.8786428 0.6675346), wk = 0.0069444 + k( 223) = ( 1.8180414 2.0604470 0.6675346), wk = 0.0069444 + k( 224) = ( 1.9998456 2.2422511 0.6675346), wk = 0.0069444 + k( 225) = ( 0.9696221 0.9696221 0.7628967), wk = 0.0069444 + k( 226) = ( 1.1514262 1.1514262 0.7628967), wk = 0.0069444 + k( 227) = ( 1.3332304 1.3332304 0.7628967), wk = 0.0069444 + k( 228) = ( 1.5150345 1.5150345 0.7628967), wk = 0.0069444 + k( 229) = ( 1.6968387 1.6968387 0.7628967), wk = 0.0069444 + k( 230) = ( 1.8786428 1.8786428 0.7628967), wk = 0.0069444 + k( 231) = ( 2.0604470 2.0604470 0.7628967), wk = 0.0069444 + k( 232) = ( 2.2422511 2.2422511 0.7628967), wk = 0.0069444 + k( 233) = ( 1.2120276 0.9696221 0.8582588), wk = 0.0069444 + k( 234) = ( 1.3938318 1.1514262 0.8582588), wk = 0.0069444 + k( 235) = ( 1.5756359 1.3332304 0.8582588), wk = 0.0069444 + k( 236) = ( 1.7574401 1.5150345 0.8582588), wk = 0.0069444 + k( 237) = ( 1.9392442 1.6968387 0.8582588), wk = 0.0069444 + k( 238) = ( 2.1210483 1.8786428 0.8582588), wk = 0.0069444 + k( 239) = ( 2.3028525 2.0604470 0.8582588), wk = 0.0069444 + k( 240) = ( 2.4846566 2.2422511 0.8582588), wk = 0.0069444 + k( 241) = ( 0.0000000 1.2120276 0.4768104), wk = 0.0069444 + k( 242) = ( 0.1818041 1.3938318 0.4768104), wk = 0.0069444 + k( 243) = ( 0.3636083 1.5756359 0.4768104), wk = 0.0069444 + k( 244) = ( 0.5454124 1.7574401 0.4768104), wk = 0.0069444 + k( 245) = ( 0.7272166 1.9392442 0.4768104), wk = 0.0069444 + k( 246) = ( 0.9090207 2.1210483 0.4768104), wk = 0.0069444 + k( 247) = ( 1.0908249 2.3028525 0.4768104), wk = 0.0069444 + k( 248) = ( 1.2726290 2.4846566 0.4768104), wk = 0.0069444 + k( 249) = ( 0.2424055 1.2120276 0.5721725), wk = 0.0069444 + k( 250) = ( 0.4242097 1.3938318 0.5721725), wk = 0.0069444 + k( 251) = ( 0.6060138 1.5756359 0.5721725), wk = 0.0069444 + k( 252) = ( 0.7878180 1.7574401 0.5721725), wk = 0.0069444 + k( 253) = ( 0.9696221 1.9392442 0.5721725), wk = 0.0069444 + k( 254) = ( 1.1514262 2.1210483 0.5721725), wk = 0.0069444 + k( 255) = ( 1.3332304 2.3028525 0.5721725), wk = 0.0069444 + k( 256) = ( 1.5150345 2.4846566 0.5721725), wk = 0.0069444 + k( 257) = ( 0.4848110 1.2120276 0.6675346), wk = 0.0069444 + k( 258) = ( 0.6666152 1.3938318 0.6675346), wk = 0.0069444 + k( 259) = ( 0.8484193 1.5756359 0.6675346), wk = 0.0069444 + k( 260) = ( 1.0302235 1.7574401 0.6675346), wk = 0.0069444 + k( 261) = ( 1.2120276 1.9392442 0.6675346), wk = 0.0069444 + k( 262) = ( 1.3938318 2.1210483 0.6675346), wk = 0.0069444 + k( 263) = ( 1.5756359 2.3028525 0.6675346), wk = 0.0069444 + k( 264) = ( 1.7574401 2.4846566 0.6675346), wk = 0.0069444 + k( 265) = ( 0.7272166 1.2120276 0.7628967), wk = 0.0069444 + k( 266) = ( 0.9090207 1.3938318 0.7628967), wk = 0.0069444 + k( 267) = ( 1.0908249 1.5756359 0.7628967), wk = 0.0069444 + k( 268) = ( 1.2726290 1.7574401 0.7628967), wk = 0.0069444 + k( 269) = ( 1.4544332 1.9392442 0.7628967), wk = 0.0069444 + k( 270) = ( 1.6362373 2.1210483 0.7628967), wk = 0.0069444 + k( 271) = ( 1.8180414 2.3028525 0.7628967), wk = 0.0069444 + k( 272) = ( 1.9998456 2.4846566 0.7628967), wk = 0.0069444 + k( 273) = ( 0.9696221 1.2120276 0.8582588), wk = 0.0069444 + k( 274) = ( 1.1514262 1.3938318 0.8582588), wk = 0.0069444 + k( 275) = ( 1.3332304 1.5756359 0.8582588), wk = 0.0069444 + k( 276) = ( 1.5150345 1.7574401 0.8582588), wk = 0.0069444 + k( 277) = ( 1.6968387 1.9392442 0.8582588), wk = 0.0069444 + k( 278) = ( 1.8786428 2.1210483 0.8582588), wk = 0.0069444 + k( 279) = ( 2.0604470 2.3028525 0.8582588), wk = 0.0069444 + k( 280) = ( 2.2422511 2.4846566 0.8582588), wk = 0.0069444 + k( 281) = ( 1.2120276 1.2120276 0.9536208), wk = 0.0069444 + k( 282) = ( 1.3938318 1.3938318 0.9536208), wk = 0.0069444 + k( 283) = ( 1.5756359 1.5756359 0.9536208), wk = 0.0069444 + k( 284) = ( 1.7574401 1.7574401 0.9536208), wk = 0.0069444 + k( 285) = ( 1.9392442 1.9392442 0.9536208), wk = 0.0069444 + k( 286) = ( 2.1210483 2.1210483 0.9536208), wk = 0.0069444 + k( 287) = ( 2.3028525 2.3028525 0.9536208), wk = 0.0069444 + k( 288) = ( 2.4846566 2.4846566 0.9536208), wk = 0.0069444 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 + k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 + k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 + k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 + k( 5) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0069444 + k( 6) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0069444 + k( 7) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0069444 + k( 8) = ( 0.0000000 0.0000000 0.8750000), wk = 0.0069444 + k( 9) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0069444 + k( 10) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 + k( 11) = ( -0.0000000 0.1666667 0.2500000), wk = 0.0069444 + k( 12) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 + k( 13) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0069444 + k( 14) = ( 0.0000000 0.1666667 0.6250000), wk = 0.0069444 + k( 15) = ( 0.0000000 0.1666667 0.7500000), wk = 0.0069444 + k( 16) = ( 0.0000000 0.1666667 0.8750000), wk = 0.0069444 + k( 17) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0069444 + k( 18) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 + k( 19) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 + k( 20) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 + k( 21) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0069444 + k( 22) = ( 0.0000000 0.3333333 0.6250000), wk = 0.0069444 + k( 23) = ( 0.0000000 0.3333333 0.7500000), wk = 0.0069444 + k( 24) = ( 0.0000000 0.3333333 0.8750000), wk = 0.0069444 + k( 25) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0069444 + k( 26) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0069444 + k( 27) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0069444 + k( 28) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0069444 + k( 29) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0069444 + k( 30) = ( 0.0000000 0.5000000 0.6250000), wk = 0.0069444 + k( 31) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0069444 + k( 32) = ( 0.0000000 0.5000000 0.8750000), wk = 0.0069444 + k( 33) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0069444 + k( 34) = ( 0.0000000 0.6666667 0.1250000), wk = 0.0069444 + k( 35) = ( 0.0000000 0.6666667 0.2500000), wk = 0.0069444 + k( 36) = ( 0.0000000 0.6666667 0.3750000), wk = 0.0069444 + k( 37) = ( 0.0000000 0.6666667 0.5000000), wk = 0.0069444 + k( 38) = ( 0.0000000 0.6666667 0.6250000), wk = 0.0069444 + k( 39) = ( 0.0000000 0.6666667 0.7500000), wk = 0.0069444 + k( 40) = ( 0.0000000 0.6666667 0.8750000), wk = 0.0069444 + k( 41) = ( 0.0000000 0.8333333 -0.0000000), wk = 0.0069444 + k( 42) = ( 0.0000000 0.8333333 0.1250000), wk = 0.0069444 + k( 43) = ( -0.0000000 0.8333333 0.2500000), wk = 0.0069444 + k( 44) = ( 0.0000000 0.8333333 0.3750000), wk = 0.0069444 + k( 45) = ( 0.0000000 0.8333333 0.5000000), wk = 0.0069444 + k( 46) = ( 0.0000000 0.8333333 0.6250000), wk = 0.0069444 + k( 47) = ( 0.0000000 0.8333333 0.7500000), wk = 0.0069444 + k( 48) = ( 0.0000000 0.8333333 0.8750000), wk = 0.0069444 + k( 49) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0069444 + k( 50) = ( 0.1666667 0.0000000 0.1250000), wk = 0.0069444 + k( 51) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0069444 + k( 52) = ( 0.1666667 0.0000000 0.3750000), wk = 0.0069444 + k( 53) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0069444 + k( 54) = ( 0.1666667 0.0000000 0.6250000), wk = 0.0069444 + k( 55) = ( 0.1666667 0.0000000 0.7500000), wk = 0.0069444 + k( 56) = ( 0.1666667 0.0000000 0.8750000), wk = 0.0069444 + k( 57) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 + k( 58) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 + k( 59) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 + k( 60) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 + k( 61) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0069444 + k( 62) = ( 0.1666667 0.1666667 0.6250000), wk = 0.0069444 + k( 63) = ( 0.1666667 0.1666667 0.7500000), wk = 0.0069444 + k( 64) = ( 0.1666667 0.1666667 0.8750000), wk = 0.0069444 + k( 65) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0069444 + k( 66) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0069444 + k( 67) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 + k( 68) = ( 0.1666667 0.3333333 0.3750000), wk = 0.0069444 + k( 69) = ( 0.1666667 0.3333333 0.5000000), wk = 0.0069444 + k( 70) = ( 0.1666667 0.3333333 0.6250000), wk = 0.0069444 + k( 71) = ( 0.1666667 0.3333333 0.7500000), wk = 0.0069444 + k( 72) = ( 0.1666667 0.3333333 0.8750000), wk = 0.0069444 + k( 73) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0069444 + k( 74) = ( 0.1666667 0.5000000 0.1250000), wk = 0.0069444 + k( 75) = ( 0.1666667 0.5000000 0.2500000), wk = 0.0069444 + k( 76) = ( 0.1666667 0.5000000 0.3750000), wk = 0.0069444 + k( 77) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0069444 + k( 78) = ( 0.1666667 0.5000000 0.6250000), wk = 0.0069444 + k( 79) = ( 0.1666667 0.5000000 0.7500000), wk = 0.0069444 + k( 80) = ( 0.1666667 0.5000000 0.8750000), wk = 0.0069444 + k( 81) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0069444 + k( 82) = ( 0.1666667 0.6666667 0.1250000), wk = 0.0069444 + k( 83) = ( 0.1666667 0.6666667 0.2500000), wk = 0.0069444 + k( 84) = ( 0.1666667 0.6666667 0.3750000), wk = 0.0069444 + k( 85) = ( 0.1666667 0.6666667 0.5000000), wk = 0.0069444 + k( 86) = ( 0.1666667 0.6666667 0.6250000), wk = 0.0069444 + k( 87) = ( 0.1666667 0.6666667 0.7500000), wk = 0.0069444 + k( 88) = ( 0.1666667 0.6666667 0.8750000), wk = 0.0069444 + k( 89) = ( 0.1666667 0.8333333 -0.0000000), wk = 0.0069444 + k( 90) = ( 0.1666667 0.8333333 0.1250000), wk = 0.0069444 + k( 91) = ( 0.1666667 0.8333333 0.2500000), wk = 0.0069444 + k( 92) = ( 0.1666667 0.8333333 0.3750000), wk = 0.0069444 + k( 93) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0069444 + k( 94) = ( 0.1666667 0.8333333 0.6250000), wk = 0.0069444 + k( 95) = ( 0.1666667 0.8333333 0.7500000), wk = 0.0069444 + k( 96) = ( 0.1666667 0.8333333 0.8750000), wk = 0.0069444 + k( 97) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0069444 + k( 98) = ( 0.3333333 0.0000000 0.1250000), wk = 0.0069444 + k( 99) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0069444 + k( 100) = ( 0.3333333 0.0000000 0.3750000), wk = 0.0069444 + k( 101) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0069444 + k( 102) = ( 0.3333333 0.0000000 0.6250000), wk = 0.0069444 + k( 103) = ( 0.3333333 0.0000000 0.7500000), wk = 0.0069444 + k( 104) = ( 0.3333333 0.0000000 0.8750000), wk = 0.0069444 + k( 105) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0069444 + k( 106) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0069444 + k( 107) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 + k( 108) = ( 0.3333333 0.1666667 0.3750000), wk = 0.0069444 + k( 109) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0069444 + k( 110) = ( 0.3333333 0.1666667 0.6250000), wk = 0.0069444 + k( 111) = ( 0.3333333 0.1666667 0.7500000), wk = 0.0069444 + k( 112) = ( 0.3333333 0.1666667 0.8750000), wk = 0.0069444 + k( 113) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 + k( 114) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 + k( 115) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 + k( 116) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 + k( 117) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0069444 + k( 118) = ( 0.3333333 0.3333333 0.6250000), wk = 0.0069444 + k( 119) = ( 0.3333333 0.3333333 0.7500000), wk = 0.0069444 + k( 120) = ( 0.3333333 0.3333333 0.8750000), wk = 0.0069444 + k( 121) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0069444 + k( 122) = ( 0.3333333 0.5000000 0.1250000), wk = 0.0069444 + k( 123) = ( 0.3333333 0.5000000 0.2500000), wk = 0.0069444 + k( 124) = ( 0.3333333 0.5000000 0.3750000), wk = 0.0069444 + k( 125) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0069444 + k( 126) = ( 0.3333333 0.5000000 0.6250000), wk = 0.0069444 + k( 127) = ( 0.3333333 0.5000000 0.7500000), wk = 0.0069444 + k( 128) = ( 0.3333333 0.5000000 0.8750000), wk = 0.0069444 + k( 129) = ( 0.3333333 0.6666667 -0.0000000), wk = 0.0069444 + k( 130) = ( 0.3333333 0.6666667 0.1250000), wk = 0.0069444 + k( 131) = ( 0.3333333 0.6666667 0.2500000), wk = 0.0069444 + k( 132) = ( 0.3333333 0.6666667 0.3750000), wk = 0.0069444 + k( 133) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0069444 + k( 134) = ( 0.3333333 0.6666667 0.6250000), wk = 0.0069444 + k( 135) = ( 0.3333333 0.6666667 0.7500000), wk = 0.0069444 + k( 136) = ( 0.3333333 0.6666667 0.8750000), wk = 0.0069444 + k( 137) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0069444 + k( 138) = ( 0.3333333 0.8333333 0.1250000), wk = 0.0069444 + k( 139) = ( 0.3333333 0.8333333 0.2500000), wk = 0.0069444 + k( 140) = ( 0.3333333 0.8333333 0.3750000), wk = 0.0069444 + k( 141) = ( 0.3333333 0.8333333 0.5000000), wk = 0.0069444 + k( 142) = ( 0.3333333 0.8333333 0.6250000), wk = 0.0069444 + k( 143) = ( 0.3333333 0.8333333 0.7500000), wk = 0.0069444 + k( 144) = ( 0.3333333 0.8333333 0.8750000), wk = 0.0069444 + k( 145) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0069444 + k( 146) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0069444 + k( 147) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0069444 + k( 148) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0069444 + k( 149) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0069444 + k( 150) = ( 0.5000000 0.0000000 0.6250000), wk = 0.0069444 + k( 151) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0069444 + k( 152) = ( 0.5000000 0.0000000 0.8750000), wk = 0.0069444 + k( 153) = ( 0.5000000 0.1666667 -0.0000000), wk = 0.0069444 + k( 154) = ( 0.5000000 0.1666667 0.1250000), wk = 0.0069444 + k( 155) = ( 0.5000000 0.1666667 0.2500000), wk = 0.0069444 + k( 156) = ( 0.5000000 0.1666667 0.3750000), wk = 0.0069444 + k( 157) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0069444 + k( 158) = ( 0.5000000 0.1666667 0.6250000), wk = 0.0069444 + k( 159) = ( 0.5000000 0.1666667 0.7500000), wk = 0.0069444 + k( 160) = ( 0.5000000 0.1666667 0.8750000), wk = 0.0069444 + k( 161) = ( 0.5000000 0.3333333 -0.0000000), wk = 0.0069444 + k( 162) = ( 0.5000000 0.3333333 0.1250000), wk = 0.0069444 + k( 163) = ( 0.5000000 0.3333333 0.2500000), wk = 0.0069444 + k( 164) = ( 0.5000000 0.3333333 0.3750000), wk = 0.0069444 + k( 165) = ( 0.5000000 0.3333333 0.5000000), wk = 0.0069444 + k( 166) = ( 0.5000000 0.3333333 0.6250000), wk = 0.0069444 + k( 167) = ( 0.5000000 0.3333333 0.7500000), wk = 0.0069444 + k( 168) = ( 0.5000000 0.3333333 0.8750000), wk = 0.0069444 + k( 169) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0069444 + k( 170) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0069444 + k( 171) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0069444 + k( 172) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0069444 + k( 173) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0069444 + k( 174) = ( 0.5000000 0.5000000 0.6250000), wk = 0.0069444 + k( 175) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0069444 + k( 176) = ( 0.5000000 0.5000000 0.8750000), wk = 0.0069444 + k( 177) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0069444 + k( 178) = ( 0.5000000 0.6666667 0.1250000), wk = 0.0069444 + k( 179) = ( 0.5000000 0.6666667 0.2500000), wk = 0.0069444 + k( 180) = ( 0.5000000 0.6666667 0.3750000), wk = 0.0069444 + k( 181) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0069444 + k( 182) = ( 0.5000000 0.6666667 0.6250000), wk = 0.0069444 + k( 183) = ( 0.5000000 0.6666667 0.7500000), wk = 0.0069444 + k( 184) = ( 0.5000000 0.6666667 0.8750000), wk = 0.0069444 + k( 185) = ( 0.5000000 0.8333333 -0.0000000), wk = 0.0069444 + k( 186) = ( 0.5000000 0.8333333 0.1250000), wk = 0.0069444 + k( 187) = ( 0.5000000 0.8333333 0.2500000), wk = 0.0069444 + k( 188) = ( 0.5000000 0.8333333 0.3750000), wk = 0.0069444 + k( 189) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0069444 + k( 190) = ( 0.5000000 0.8333333 0.6250000), wk = 0.0069444 + k( 191) = ( 0.5000000 0.8333333 0.7500000), wk = 0.0069444 + k( 192) = ( 0.5000000 0.8333333 0.8750000), wk = 0.0069444 + k( 193) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0069444 + k( 194) = ( 0.6666667 0.0000000 0.1250000), wk = 0.0069444 + k( 195) = ( 0.6666667 0.0000000 0.2500000), wk = 0.0069444 + k( 196) = ( 0.6666667 0.0000000 0.3750000), wk = 0.0069444 + k( 197) = ( 0.6666667 0.0000000 0.5000000), wk = 0.0069444 + k( 198) = ( 0.6666667 0.0000000 0.6250000), wk = 0.0069444 + k( 199) = ( 0.6666667 0.0000000 0.7500000), wk = 0.0069444 + k( 200) = ( 0.6666667 0.0000000 0.8750000), wk = 0.0069444 + k( 201) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0069444 + k( 202) = ( 0.6666667 0.1666667 0.1250000), wk = 0.0069444 + k( 203) = ( 0.6666667 0.1666667 0.2500000), wk = 0.0069444 + k( 204) = ( 0.6666667 0.1666667 0.3750000), wk = 0.0069444 + k( 205) = ( 0.6666667 0.1666667 0.5000000), wk = 0.0069444 + k( 206) = ( 0.6666667 0.1666667 0.6250000), wk = 0.0069444 + k( 207) = ( 0.6666667 0.1666667 0.7500000), wk = 0.0069444 + k( 208) = ( 0.6666667 0.1666667 0.8750000), wk = 0.0069444 + k( 209) = ( 0.6666667 0.3333333 -0.0000000), wk = 0.0069444 + k( 210) = ( 0.6666667 0.3333333 0.1250000), wk = 0.0069444 + k( 211) = ( 0.6666667 0.3333333 0.2500000), wk = 0.0069444 + k( 212) = ( 0.6666667 0.3333333 0.3750000), wk = 0.0069444 + k( 213) = ( 0.6666667 0.3333333 0.5000000), wk = 0.0069444 + k( 214) = ( 0.6666667 0.3333333 0.6250000), wk = 0.0069444 + k( 215) = ( 0.6666667 0.3333333 0.7500000), wk = 0.0069444 + k( 216) = ( 0.6666667 0.3333333 0.8750000), wk = 0.0069444 + k( 217) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0069444 + k( 218) = ( 0.6666667 0.5000000 0.1250000), wk = 0.0069444 + k( 219) = ( 0.6666667 0.5000000 0.2500000), wk = 0.0069444 + k( 220) = ( 0.6666667 0.5000000 0.3750000), wk = 0.0069444 + k( 221) = ( 0.6666667 0.5000000 0.5000000), wk = 0.0069444 + k( 222) = ( 0.6666667 0.5000000 0.6250000), wk = 0.0069444 + k( 223) = ( 0.6666667 0.5000000 0.7500000), wk = 0.0069444 + k( 224) = ( 0.6666667 0.5000000 0.8750000), wk = 0.0069444 + k( 225) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0069444 + k( 226) = ( 0.6666667 0.6666667 0.1250000), wk = 0.0069444 + k( 227) = ( 0.6666667 0.6666667 0.2500000), wk = 0.0069444 + k( 228) = ( 0.6666667 0.6666667 0.3750000), wk = 0.0069444 + k( 229) = ( 0.6666667 0.6666667 0.5000000), wk = 0.0069444 + k( 230) = ( 0.6666667 0.6666667 0.6250000), wk = 0.0069444 + k( 231) = ( 0.6666667 0.6666667 0.7500000), wk = 0.0069444 + k( 232) = ( 0.6666667 0.6666667 0.8750000), wk = 0.0069444 + k( 233) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0069444 + k( 234) = ( 0.6666667 0.8333333 0.1250000), wk = 0.0069444 + k( 235) = ( 0.6666667 0.8333333 0.2500000), wk = 0.0069444 + k( 236) = ( 0.6666667 0.8333333 0.3750000), wk = 0.0069444 + k( 237) = ( 0.6666667 0.8333333 0.5000000), wk = 0.0069444 + k( 238) = ( 0.6666667 0.8333333 0.6250000), wk = 0.0069444 + k( 239) = ( 0.6666667 0.8333333 0.7500000), wk = 0.0069444 + k( 240) = ( 0.6666667 0.8333333 0.8750000), wk = 0.0069444 + k( 241) = ( 0.8333333 0.0000000 -0.0000000), wk = 0.0069444 + k( 242) = ( 0.8333333 0.0000000 0.1250000), wk = 0.0069444 + k( 243) = ( 0.8333333 -0.0000000 0.2500000), wk = 0.0069444 + k( 244) = ( 0.8333333 0.0000000 0.3750000), wk = 0.0069444 + k( 245) = ( 0.8333333 0.0000000 0.5000000), wk = 0.0069444 + k( 246) = ( 0.8333333 0.0000000 0.6250000), wk = 0.0069444 + k( 247) = ( 0.8333333 0.0000000 0.7500000), wk = 0.0069444 + k( 248) = ( 0.8333333 0.0000000 0.8750000), wk = 0.0069444 + k( 249) = ( 0.8333333 0.1666667 -0.0000000), wk = 0.0069444 + k( 250) = ( 0.8333333 0.1666667 0.1250000), wk = 0.0069444 + k( 251) = ( 0.8333333 0.1666667 0.2500000), wk = 0.0069444 + k( 252) = ( 0.8333333 0.1666667 0.3750000), wk = 0.0069444 + k( 253) = ( 0.8333333 0.1666667 0.5000000), wk = 0.0069444 + k( 254) = ( 0.8333333 0.1666667 0.6250000), wk = 0.0069444 + k( 255) = ( 0.8333333 0.1666667 0.7500000), wk = 0.0069444 + k( 256) = ( 0.8333333 0.1666667 0.8750000), wk = 0.0069444 + k( 257) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0069444 + k( 258) = ( 0.8333333 0.3333333 0.1250000), wk = 0.0069444 + k( 259) = ( 0.8333333 0.3333333 0.2500000), wk = 0.0069444 + k( 260) = ( 0.8333333 0.3333333 0.3750000), wk = 0.0069444 + k( 261) = ( 0.8333333 0.3333333 0.5000000), wk = 0.0069444 + k( 262) = ( 0.8333333 0.3333333 0.6250000), wk = 0.0069444 + k( 263) = ( 0.8333333 0.3333333 0.7500000), wk = 0.0069444 + k( 264) = ( 0.8333333 0.3333333 0.8750000), wk = 0.0069444 + k( 265) = ( 0.8333333 0.5000000 -0.0000000), wk = 0.0069444 + k( 266) = ( 0.8333333 0.5000000 0.1250000), wk = 0.0069444 + k( 267) = ( 0.8333333 0.5000000 0.2500000), wk = 0.0069444 + k( 268) = ( 0.8333333 0.5000000 0.3750000), wk = 0.0069444 + k( 269) = ( 0.8333333 0.5000000 0.5000000), wk = 0.0069444 + k( 270) = ( 0.8333333 0.5000000 0.6250000), wk = 0.0069444 + k( 271) = ( 0.8333333 0.5000000 0.7500000), wk = 0.0069444 + k( 272) = ( 0.8333333 0.5000000 0.8750000), wk = 0.0069444 + k( 273) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0069444 + k( 274) = ( 0.8333333 0.6666667 0.1250000), wk = 0.0069444 + k( 275) = ( 0.8333333 0.6666667 0.2500000), wk = 0.0069444 + k( 276) = ( 0.8333333 0.6666667 0.3750000), wk = 0.0069444 + k( 277) = ( 0.8333333 0.6666667 0.5000000), wk = 0.0069444 + k( 278) = ( 0.8333333 0.6666667 0.6250000), wk = 0.0069444 + k( 279) = ( 0.8333333 0.6666667 0.7500000), wk = 0.0069444 + k( 280) = ( 0.8333333 0.6666667 0.8750000), wk = 0.0069444 + k( 281) = ( 0.8333333 0.8333333 -0.0000000), wk = 0.0069444 + k( 282) = ( 0.8333333 0.8333333 0.1250000), wk = 0.0069444 + k( 283) = ( 0.8333333 0.8333333 0.2500000), wk = 0.0069444 + k( 284) = ( 0.8333333 0.8333333 0.3750000), wk = 0.0069444 + k( 285) = ( 0.8333333 0.8333333 0.5000000), wk = 0.0069444 + k( 286) = ( 0.8333333 0.8333333 0.6250000), wk = 0.0069444 + k( 287) = ( 0.8333333 0.8333333 0.7500000), wk = 0.0069444 + k( 288) = ( 0.8333333 0.8333333 0.8750000), wk = 0.0069444 + + Dense grid: 62693 G-vectors FFT dimensions: ( 72, 72, 72) + + Smooth grid: 22157 G-vectors FFT dimensions: ( 48, 48, 48) + + Dynamical RAM for wfc: 0.72 MB + + Dynamical RAM for wfc (w. buffer): 0.72 MB + + Dynamical RAM for str. fact: 0.96 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 1.44 MB + + Dynamical RAM for qrad: 3.21 MB + + Dynamical RAM for rho,v,vnew: 5.71 MB + + Dynamical RAM for G-vectors: 1.88 MB + + Dynamical RAM for h,s,v(r/c): 0.21 MB + + Dynamical RAM for : 0.04 MB + + Dynamical RAM for psi: 1.44 MB + + Dynamical RAM for hpsi: 1.44 MB + + Dynamical RAM for spsi: 1.44 MB + + Dynamical RAM for wfcinit/wfcrot: 1.46 MB + + Dynamical RAM for addusdens: 23.08 MB + + Estimated static dynamical RAM per process > 22.46 MB + + Estimated max dynamical RAM per process > 45.54 MB + + Estimated total dynamical RAM > 364.31 MB + + Check: negative core charge= -0.000006 + + The potential is recalculated from file : + ./out/TiO2.save/charge-density + + + negative rho (up, down): 2.100E-03 0.000E+00 + Starting wfcs are 36 randomized atomic wfcs + Checking if some PAW data can be deallocated... + PAW data deallocated on 4 nodes for type: 2 + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 72 on this pool + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 2 of 72 on this pool + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 3 of 72 on this pool + total cpu time spent up to now is 3.6 secs + + Computing kpt #: 4 of 72 on this pool + total cpu time spent up to now is 4.3 secs + + Computing kpt #: 5 of 72 on this pool + total cpu time spent up to now is 5.1 secs + + Computing kpt #: 6 of 72 on this pool + total cpu time spent up to now is 5.9 secs + + Computing kpt #: 7 of 72 on this pool + total cpu time spent up to now is 6.7 secs + + Computing kpt #: 8 of 72 on this pool + total cpu time spent up to now is 7.5 secs + + Computing kpt #: 9 of 72 on this pool + total cpu time spent up to now is 8.3 secs + + Computing kpt #: 10 of 72 on this pool + total cpu time spent up to now is 9.1 secs + + Computing kpt #: 11 of 72 on this pool + total cpu time spent up to now is 9.9 secs + + Computing kpt #: 12 of 72 on this pool + total cpu time spent up to now is 10.7 secs + + Computing kpt #: 13 of 72 on this pool + total cpu time spent up to now is 11.4 secs + + Computing kpt #: 14 of 72 on this pool + total cpu time spent up to now is 12.2 secs + + Computing kpt #: 15 of 72 on this pool + total cpu time spent up to now is 13.0 secs + + Computing kpt #: 16 of 72 on this pool + total cpu time spent up to now is 13.8 secs + + Computing kpt #: 17 of 72 on this pool + total cpu time spent up to now is 14.6 secs + + Computing kpt #: 18 of 72 on this pool + total cpu time spent up to now is 15.3 secs + + Computing kpt #: 19 of 72 on this pool + total cpu time spent up to now is 16.1 secs + + Computing kpt #: 20 of 72 on this pool + total cpu time spent up to now is 16.9 secs + + Computing kpt #: 21 of 72 on this pool + total cpu time spent up to now is 17.7 secs + + Computing kpt #: 22 of 72 on this pool + total cpu time spent up to now is 18.5 secs + + Computing kpt #: 23 of 72 on this pool + total cpu time spent up to now is 19.3 secs + + Computing kpt #: 24 of 72 on this pool + total cpu time spent up to now is 20.1 secs + + Computing kpt #: 25 of 72 on this pool + total cpu time spent up to now is 20.9 secs + + Computing kpt #: 26 of 72 on this pool + total cpu time spent up to now is 21.7 secs + + Computing kpt #: 27 of 72 on this pool + total cpu time spent up to now is 22.5 secs + + Computing kpt #: 28 of 72 on this pool + total cpu time spent up to now is 23.3 secs + + Computing kpt #: 29 of 72 on this pool + total cpu time spent up to now is 24.1 secs + + Computing kpt #: 30 of 72 on this pool + total cpu time spent up to now is 24.9 secs + + Computing kpt #: 31 of 72 on this pool + total cpu time spent up to now is 25.8 secs + + Computing kpt #: 32 of 72 on this pool + total cpu time spent up to now is 26.6 secs + + Computing kpt #: 33 of 72 on this pool + total cpu time spent up to now is 27.4 secs + + Computing kpt #: 34 of 72 on this pool + total cpu time spent up to now is 28.2 secs + + Computing kpt #: 35 of 72 on this pool + total cpu time spent up to now is 29.0 secs + + Computing kpt #: 36 of 72 on this pool + total cpu time spent up to now is 29.7 secs + + Computing kpt #: 37 of 72 on this pool + total cpu time spent up to now is 30.5 secs + + Computing kpt #: 38 of 72 on this pool + total cpu time spent up to now is 31.3 secs + + Computing kpt #: 39 of 72 on this pool + total cpu time spent up to now is 32.1 secs + + Computing kpt #: 40 of 72 on this pool + total cpu time spent up to now is 32.9 secs + + Computing kpt #: 41 of 72 on this pool + total cpu time spent up to now is 33.7 secs + + Computing kpt #: 42 of 72 on this pool + total cpu time spent up to now is 34.6 secs + + Computing kpt #: 43 of 72 on this pool + total cpu time spent up to now is 35.4 secs + + Computing kpt #: 44 of 72 on this pool + total cpu time spent up to now is 36.2 secs + + Computing kpt #: 45 of 72 on this pool + total cpu time spent up to now is 37.1 secs + + Computing kpt #: 46 of 72 on this pool + total cpu time spent up to now is 37.9 secs + + Computing kpt #: 47 of 72 on this pool + total cpu time spent up to now is 38.6 secs + + Computing kpt #: 48 of 72 on this pool + total cpu time spent up to now is 39.4 secs + + Computing kpt #: 49 of 72 on this pool + total cpu time spent up to now is 40.2 secs + + Computing kpt #: 50 of 72 on this pool + total cpu time spent up to now is 41.1 secs + + Computing kpt #: 51 of 72 on this pool + total cpu time spent up to now is 41.9 secs + + Computing kpt #: 52 of 72 on this pool + total cpu time spent up to now is 42.7 secs + + Computing kpt #: 53 of 72 on this pool + total cpu time spent up to now is 43.4 secs + + Computing kpt #: 54 of 72 on this pool + total cpu time spent up to now is 44.3 secs + + Computing kpt #: 55 of 72 on this pool + total cpu time spent up to now is 45.1 secs + + Computing kpt #: 56 of 72 on this pool + total cpu time spent up to now is 45.9 secs + + Computing kpt #: 57 of 72 on this pool + total cpu time spent up to now is 46.7 secs + + Computing kpt #: 58 of 72 on this pool + total cpu time spent up to now is 47.5 secs + + Computing kpt #: 59 of 72 on this pool + total cpu time spent up to now is 48.3 secs + + Computing kpt #: 60 of 72 on this pool + total cpu time spent up to now is 49.1 secs + + Computing kpt #: 61 of 72 on this pool + total cpu time spent up to now is 49.9 secs + + Computing kpt #: 62 of 72 on this pool + total cpu time spent up to now is 50.6 secs + + Computing kpt #: 63 of 72 on this pool + total cpu time spent up to now is 51.4 secs + + Computing kpt #: 64 of 72 on this pool + total cpu time spent up to now is 52.2 secs + + Computing kpt #: 65 of 72 on this pool + total cpu time spent up to now is 53.1 secs + + Computing kpt #: 66 of 72 on this pool + total cpu time spent up to now is 53.9 secs + + Computing kpt #: 67 of 72 on this pool + total cpu time spent up to now is 54.7 secs + + Computing kpt #: 68 of 72 on this pool + total cpu time spent up to now is 55.5 secs + + Computing kpt #: 69 of 72 on this pool + total cpu time spent up to now is 56.3 secs + + Computing kpt #: 70 of 72 on this pool + total cpu time spent up to now is 57.1 secs + + Computing kpt #: 71 of 72 on this pool + total cpu time spent up to now is 58.0 secs + + Computing kpt #: 72 of 72 on this pool + total cpu time spent up to now is 58.8 secs + + ethr = 2.08E-13, avg # of iterations = 26.5 + + total cpu time spent up to now is 58.8 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3589 -25.3589 -25.2897 -25.2897 -25.2044 + -10.4640 -9.4158 -9.3013 -8.9376 3.1336 3.2452 3.2453 3.6288 + 5.0262 5.0262 5.0862 6.3077 6.3077 6.3098 6.6428 6.6428 + 9.1874 9.9136 11.1089 11.1089 11.1295 11.1295 12.1946 12.3723 + 12.4651 13.3681 + + k = 0.1818 0.1818 0.0000 ( 2781 PWs) bands (ev): + + -49.0039 -48.9500 -25.5935 -25.3862 -25.3685 -25.3056 -25.2901 -25.2001 + -10.3139 -9.3254 -9.2379 -8.8957 2.9429 3.0780 3.1050 3.6514 + 4.7315 5.1447 5.2349 5.9476 5.9849 5.9890 6.3759 6.8113 + 9.8111 9.9947 10.5419 10.8588 10.8830 11.0869 12.5500 12.9519 + 13.0935 13.6008 + + k = 0.3636 0.3636 0.0000 ( 2777 PWs) bands (ev): + + -48.9960 -48.9547 -25.5888 -25.4465 -25.3906 -25.3443 -25.2857 -25.2009 + -9.9196 -9.1217 -9.0734 -8.7992 2.4904 2.7693 3.0052 3.8308 + 4.2334 4.5839 4.7036 5.1000 5.3086 6.1153 6.5022 6.8739 + 10.0255 10.2037 10.5973 10.7986 10.8512 11.3990 12.8396 13.7966 + 13.9286 14.0055 + + k = 0.5454 0.5454 0.0000 ( 2790 PWs) bands (ev): + + -48.9849 -48.9626 -25.5790 -25.5090 -25.4092 -25.3851 -25.2692 -25.2165 + -9.4374 -8.9791 -8.8787 -8.7228 2.3556 2.6380 2.8478 3.5847 + 3.7430 3.8143 4.2792 4.3118 4.9211 5.8992 6.6723 7.0614 + 10.1629 10.5296 10.5323 10.9092 11.6351 11.8475 13.1817 13.9257 + 14.1825 14.5746 + + k = 0.7272 0.7272 0.0000 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4093 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6417 2.6417 2.8942 2.8942 + 3.3043 3.3043 4.4558 4.4558 5.0348 5.0348 7.0468 7.0468 + 10.3871 10.3871 10.8770 10.8770 11.9936 11.9936 13.6033 13.6033 + 14.5018 14.5018 + + k = 0.9090 0.9090 0.0000 ( 2790 PWs) bands (ev): + + -48.9849 -48.9626 -25.5790 -25.5090 -25.4092 -25.3851 -25.2692 -25.2165 + -9.4374 -8.9791 -8.8787 -8.7228 2.3556 2.6380 2.8478 3.5847 + 3.7430 3.8143 4.2792 4.3118 4.9211 5.8992 6.6723 7.0614 + 10.1629 10.5296 10.5323 10.9092 11.6351 11.8475 13.1817 13.9257 + 14.1825 14.5746 + + k = 1.0908 1.0908 0.0000 ( 2777 PWs) bands (ev): + + -48.9960 -48.9547 -25.5888 -25.4465 -25.3906 -25.3443 -25.2857 -25.2009 + -9.9196 -9.1217 -9.0734 -8.7992 2.4904 2.7693 3.0052 3.8308 + 4.2334 4.5839 4.7036 5.1000 5.3086 6.1153 6.5022 6.8739 + 10.0255 10.2037 10.5973 10.7986 10.8512 11.3990 12.8396 13.7966 + 13.9286 14.0055 + + k = 1.2726 1.2726 0.0000 ( 2781 PWs) bands (ev): + + -49.0039 -48.9500 -25.5935 -25.3862 -25.3685 -25.3056 -25.2901 -25.2001 + -10.3139 -9.3254 -9.2379 -8.8957 2.9429 3.0780 3.1050 3.6514 + 4.7315 5.1447 5.2349 5.9476 5.9849 5.9890 6.3759 6.8113 + 9.8111 9.9947 10.5419 10.8588 10.8830 11.0869 12.5500 12.9519 + 13.0935 13.6008 + + k = 0.2424 0.0000 0.0954 ( 2766 PWs) bands (ev): + + -49.0034 -48.9508 -25.5880 -25.3920 -25.3612 -25.3034 -25.2857 -25.2072 + -10.3197 -9.3417 -9.2563 -8.9083 2.8578 3.1385 3.2697 3.6139 + 4.8823 4.9842 5.2414 5.7517 6.0913 6.3195 6.3568 6.6536 + 9.7548 10.0307 10.5567 10.7717 11.0360 11.2870 12.3623 12.7403 + 13.0365 13.6543 + + k = 0.4242 0.1818 0.0954 ( 2780 PWs) bands (ev): + + -48.9975 -48.9543 -25.5858 -25.4397 -25.3752 -25.3307 -25.2837 -25.2064 + -10.0448 -9.1993 -9.1137 -8.8311 2.5135 3.0558 3.0896 3.6692 + 4.2566 4.6883 5.1250 5.2990 5.6746 5.9661 6.4091 6.7013 + 10.0894 10.3162 10.5410 10.7707 10.8275 11.3515 12.6504 13.4748 + 13.5909 13.9472 + + k = 0.6060 0.3636 0.0954 ( 2768 PWs) bands (ev): + + -48.9881 -48.9607 -25.5785 -25.4909 -25.3997 -25.3667 -25.2741 -25.2155 + -9.6341 -9.0350 -8.9175 -8.7833 2.4644 2.7180 2.9266 3.3925 + 3.9064 4.1491 4.4441 4.8438 5.0197 6.2042 6.4344 6.8527 + 10.1375 10.3242 10.6448 10.8506 11.3995 11.6617 13.0179 13.8297 + 14.1448 14.3143 + + k = 0.7878 0.5454 0.0954 ( 2793 PWs) bands (ev): + + -48.9775 -48.9694 -25.5590 -25.5349 -25.4097 -25.3958 -25.2533 -25.2356 + -9.2399 -9.0462 -8.7948 -8.7730 2.4451 2.5647 3.0396 3.2080 + 3.4426 3.7502 4.0936 4.4764 5.0309 5.5901 6.8645 7.0105 + 10.3210 10.4294 10.7160 10.8489 11.8140 11.8739 13.3374 13.6182 + 14.4705 14.5981 + + k = 0.9696 0.7272 0.0954 ( 2786 PWs) bands (ev): + + -48.9809 -48.9664 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5834 4.0238 4.1224 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 11.8375 13.2410 13.7054 + 14.3685 14.5708 + + k = 1.1514 0.9090 0.0954 ( 2772 PWs) bands (ev): + + -48.9915 -48.9582 -25.5819 -25.4742 -25.3921 -25.3545 -25.2787 -25.2111 + -9.7775 -9.0827 -8.9821 -8.7908 2.4491 2.8019 3.0023 3.5606 + 3.9482 4.3569 4.5201 5.1058 5.2354 6.1636 6.4113 6.7670 + 10.1045 10.2986 10.6351 10.8172 11.1913 11.5458 12.8982 13.8164 + 14.0196 14.1228 + + k = 1.3332 1.0908 0.0954 ( 2772 PWs) bands (ev): + + -49.0000 -48.9528 -25.5868 -25.4227 -25.3680 -25.3202 -25.2846 -25.2060 + -10.1578 -9.2557 -9.1718 -8.8586 2.6028 3.1125 3.1710 3.6459 + 4.4926 4.8755 5.2565 5.4921 5.6598 6.1197 6.3606 6.6928 + 10.0719 10.3008 10.3777 10.7257 10.8924 11.3132 12.5274 13.1769 + 13.4141 13.8581 + + k = 1.5150 1.2726 0.0954 ( 2772 PWs) bands (ev): + + -49.0043 -48.9503 -25.5882 -25.3801 -25.3626 -25.2977 -25.2870 -25.2080 + -10.3622 -9.3651 -9.2787 -8.9233 2.9964 3.1446 3.2311 3.6098 + 4.8932 5.0554 5.2354 5.9330 6.1471 6.3239 6.3949 6.6955 + 9.5784 9.9756 10.6931 10.8698 11.0141 11.2008 12.3714 12.6642 + 12.8718 13.5792 + + k = 0.4848 0.0000 0.1907 ( 2763 PWs) bands (ev): + + -48.9952 -48.9567 -25.5739 -25.4557 -25.3652 -25.3231 -25.2784 -25.2217 + -10.0363 -9.2263 -9.1140 -8.8446 2.4531 3.2110 3.3290 3.5299 + 4.0374 4.9145 5.1888 5.2456 5.4415 6.2433 6.2737 6.5130 + 10.1703 10.4614 10.6437 10.6644 11.0185 11.5343 12.4235 13.1019 + 13.4850 14.0414 + + k = 0.6666 0.1818 0.1907 ( 2774 PWs) bands (ev): + + -48.9896 -48.9606 -25.5709 -25.4863 -25.3795 -25.3410 -25.2745 -25.2257 + -9.8278 -9.1349 -8.9406 -8.8465 2.5965 2.9132 3.0775 3.3529 + 3.7492 4.5687 4.7639 5.0280 5.7269 5.8694 6.4289 6.4808 + 10.2466 10.3622 10.7084 10.8116 11.3137 11.5086 12.7616 13.6248 + 13.7064 14.0772 + + k = 0.8484 0.3636 0.1907 ( 2778 PWs) bands (ev): + + -48.9834 -48.9654 -25.5565 -25.5049 -25.4025 -25.3649 -25.2642 -25.2330 + -9.5467 -9.0722 -8.9377 -8.8215 2.4507 2.6272 3.2468 3.4847 + 3.6371 3.9325 4.5264 4.7941 5.2423 6.1070 6.5098 6.8169 + 10.1974 10.3309 10.6477 10.7723 11.4842 11.5487 13.0104 13.5764 + 14.3281 14.3992 + + k = 1.0302 0.5454 0.1907 ( 2773 PWs) bands (ev): + + -48.9820 -48.9665 -25.5514 -25.5094 -25.4063 -25.3703 -25.2609 -25.2355 + -9.4675 -9.1115 -8.9235 -8.8149 2.4057 2.5366 3.3702 3.5622 + 3.7306 3.8245 4.4214 4.4939 5.3434 6.0509 6.5616 6.8915 + 10.2077 10.4001 10.5801 10.7338 11.5062 11.5592 13.0261 13.5619 + 14.4337 14.4875 + + k = 1.2120 0.7272 0.1907 ( 2774 PWs) bands (ev): + + -48.9874 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-48.9809 -48.9664 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5834 4.0238 4.1224 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 11.8375 13.2410 13.7054 + 14.3685 14.5708 + + k = 2.1210 0.9090 0.4768 ( 2793 PWs) bands (ev): + + -48.9775 -48.9694 -25.5590 -25.5349 -25.4097 -25.3958 -25.2533 -25.2356 + -9.2399 -9.0462 -8.7948 -8.7730 2.4451 2.5647 3.0396 3.2080 + 3.4426 3.7502 4.0936 4.4764 5.0309 5.5901 6.8645 7.0105 + 10.3210 10.4294 10.7160 10.8489 11.8140 11.8739 13.3374 13.6182 + 14.4705 14.5981 + + k = 2.3029 1.0908 0.4768 ( 2768 PWs) bands (ev): + + -48.9881 -48.9607 -25.5785 -25.4909 -25.3997 -25.3667 -25.2741 -25.2155 + -9.6341 -9.0350 -8.9175 -8.7833 2.4644 2.7180 2.9266 3.3925 + 3.9064 4.1491 4.4441 4.8438 5.0197 6.2042 6.4344 6.8527 + 10.1375 10.3242 10.6448 10.8506 11.3995 11.6617 13.0179 13.8297 + 14.1448 14.3143 + + k = 2.4847 1.2726 0.4768 ( 2780 PWs) bands (ev): + + -48.9975 -48.9543 -25.5858 -25.4397 -25.3752 -25.3307 -25.2837 -25.2064 + -10.0448 -9.1993 -9.1137 -8.8311 2.5135 3.0558 3.0896 3.6692 + 4.2566 4.6883 5.1250 5.2990 5.6746 5.9661 6.4091 6.7013 + 10.0894 10.3162 10.5410 10.7707 10.8275 11.3515 12.6504 13.4748 + 13.5909 13.9472 + + k = 0.0000 0.2424 0.0954 ( 2766 PWs) bands (ev): + + -49.0034 -48.9508 -25.5880 -25.3920 -25.3612 -25.3034 -25.2857 -25.2072 + -10.3197 -9.3417 -9.2563 -8.9083 2.8578 3.1385 3.2697 3.6139 + 4.8823 4.9842 5.2414 5.7517 6.0913 6.3195 6.3568 6.6536 + 9.7548 10.0307 10.5567 10.7717 11.0360 11.2870 12.3623 12.7403 + 13.0365 13.6543 + + k = 0.1818 0.4242 0.0954 ( 2780 PWs) bands (ev): + + -48.9975 -48.9543 -25.5858 -25.4397 -25.3752 -25.3307 -25.2837 -25.2064 + -10.0448 -9.1993 -9.1137 -8.8311 2.5135 3.0558 3.0896 3.6692 + 4.2566 4.6883 5.1250 5.2990 5.6746 5.9661 6.4091 6.7013 + 10.0894 10.3162 10.5410 10.7707 10.8275 11.3515 12.6504 13.4748 + 13.5909 13.9472 + + k = 0.3636 0.6060 0.0954 ( 2768 PWs) bands (ev): + + -48.9881 -48.9607 -25.5785 -25.4909 -25.3997 -25.3667 -25.2741 -25.2155 + -9.6341 -9.0350 -8.9175 -8.7833 2.4644 2.7180 2.9266 3.3925 + 3.9064 4.1491 4.4441 4.8438 5.0197 6.2042 6.4344 6.8527 + 10.1375 10.3242 10.6448 10.8506 11.3995 11.6617 13.0179 13.8297 + 14.1448 14.3143 + + k = 0.5454 0.7878 0.0954 ( 2793 PWs) bands (ev): + + -48.9775 -48.9694 -25.5590 -25.5349 -25.4097 -25.3958 -25.2533 -25.2356 + -9.2399 -9.0462 -8.7948 -8.7730 2.4451 2.5647 3.0396 3.2080 + 3.4426 3.7502 4.0936 4.4764 5.0309 5.5901 6.8645 7.0105 + 10.3210 10.4294 10.7160 10.8489 11.8140 11.8739 13.3374 13.6182 + 14.4705 14.5981 + + k = 0.7272 0.9696 0.0954 ( 2786 PWs) bands (ev): + + -48.9809 -48.9664 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5834 4.0238 4.1224 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 11.8375 13.2410 13.7054 + 14.3685 14.5708 + + k = 0.9090 1.1514 0.0954 ( 2772 PWs) bands (ev): + + -48.9915 -48.9582 -25.5819 -25.4742 -25.3921 -25.3545 -25.2787 -25.2111 + -9.7775 -9.0827 -8.9821 -8.7908 2.4491 2.8019 3.0023 3.5606 + 3.9482 4.3569 4.5201 5.1058 5.2354 6.1636 6.4113 6.7670 + 10.1045 10.2986 10.6351 10.8172 11.1913 11.5458 12.8982 13.8164 + 14.0196 14.1228 + + k = 1.0908 1.3332 0.0954 ( 2772 PWs) bands (ev): + + -49.0000 -48.9528 -25.5868 -25.4227 -25.3680 -25.3202 -25.2846 -25.2060 + -10.1578 -9.2557 -9.1718 -8.8586 2.6028 3.1125 3.1710 3.6459 + 4.4926 4.8755 5.2565 5.4921 5.6598 6.1197 6.3606 6.6928 + 10.0719 10.3008 10.3777 10.7257 10.8924 11.3132 12.5274 13.1769 + 13.4141 13.8581 + + k = 1.2726 1.5150 0.0954 ( 2772 PWs) bands (ev): + + -49.0043 -48.9503 -25.5882 -25.3801 -25.3626 -25.2977 -25.2870 -25.2080 + -10.3622 -9.3651 -9.2787 -8.9233 2.9964 3.1446 3.2311 3.6098 + 4.8932 5.0554 5.2354 5.9330 6.1471 6.3239 6.3949 6.6955 + 9.5784 9.9756 10.6931 10.8698 11.0141 11.2008 12.3714 12.6642 + 12.8718 13.5792 + + k = 0.2424 0.2424 0.1907 ( 2771 PWs) bands (ev): + + 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-48.9892 -48.9639 -25.5194 -25.4358 -25.3838 -25.3208 -25.2708 -25.2527 + -9.9425 -9.4183 -9.1911 -8.9815 2.6703 3.0272 3.4598 3.5663 + 4.4303 4.8914 5.1277 5.5718 5.8783 6.2211 6.3962 6.6317 + 9.9735 10.1735 10.5071 10.7023 10.7776 11.1124 12.4904 13.1064 + 13.4640 13.9761 + + k = 1.8180 1.3332 0.3814 ( 2768 PWs) bands (ev): + + -48.9890 -48.9638 -25.5245 -25.4443 -25.3785 -25.3210 -25.2713 -25.2514 + -9.9423 -9.3736 -9.1979 -8.9554 2.5433 3.1808 3.4482 3.5732 + 4.4398 4.7805 4.9476 5.5920 5.7869 6.2488 6.4333 6.5672 + 9.9683 10.3064 10.5326 10.6823 10.7841 11.3143 12.4223 13.1322 + 13.3145 14.0916 + + k = 1.9998 1.5150 0.3814 ( 2765 PWs) bands (ev): + + -48.9883 -48.9631 -25.5488 -25.4751 -25.3714 -25.3284 -25.2728 -25.2417 + -9.8924 -9.1890 -9.1322 -8.8680 2.3860 3.3180 3.3868 3.5362 + 3.8206 4.5720 4.8517 5.3109 5.6278 6.2257 6.2660 6.4803 + 10.1860 10.4958 10.6511 10.6982 11.1489 11.5458 12.4567 13.2320 + 13.3726 14.2254 + + k = 0.9696 0.2424 0.4768 ( 2779 PWs) bands (ev): + + 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-48.9882 -48.9626 -25.5644 -25.4762 -25.3698 -25.3408 -25.2736 -25.2332 + -9.8748 -9.1777 -8.9906 -8.8700 2.4996 3.0732 3.3228 3.3329 + 3.9218 4.4557 4.8502 5.1295 5.7711 6.1669 6.2141 6.2947 + 10.3448 10.5119 10.6731 10.7312 11.4127 11.5216 12.5383 13.2666 + 13.4738 14.1608 + + k = 1.6968 0.9696 0.4768 ( 2770 PWs) bands (ev): + + -48.9827 -48.9681 -25.5307 -25.4774 -25.3864 -25.3525 -25.2663 -25.2460 + -9.6991 -9.2492 -9.0877 -8.8988 2.3913 2.8805 3.4428 3.8068 + 4.0376 4.1431 4.5335 5.2905 5.7194 6.0668 6.4567 6.6609 + 10.1431 10.2738 10.6007 10.6988 11.1397 11.2571 12.8003 13.2355 + 13.8917 14.3557 + + k = 1.8786 1.1514 0.4768 ( 2774 PWs) bands (ev): + + -48.9813 -48.9695 -25.5194 -25.4815 -25.3891 -25.3569 -25.2631 -25.2495 + -9.6298 -9.3329 -9.0490 -8.9281 2.4542 2.7178 3.5191 3.7299 + 4.0505 4.3994 4.5030 5.1097 5.7123 6.0618 6.5149 6.7572 + 10.1187 10.2539 10.5600 10.6553 11.0971 11.1710 12.8491 13.2192 + 14.0864 14.3314 + + k = 2.0604 1.3332 0.4768 ( 2763 PWs) bands (ev): + + -48.9864 -48.9644 -25.5546 -25.4757 -25.3751 -25.3433 -25.2718 -25.2378 + -9.8283 -9.1568 -9.0685 -8.8664 2.4117 3.1994 3.3088 3.4114 + 3.9208 4.3475 4.7196 5.1788 5.8891 6.0895 6.2985 6.3697 + 10.2627 10.4230 10.6675 10.7460 11.3198 11.4617 12.6191 13.3280 + 13.4790 14.2557 + + k = 2.2423 1.5150 0.4768 ( 2762 PWs) bands (ev): + + -48.9915 -48.9593 -25.5776 -25.4735 -25.3673 -25.3400 -25.2764 -25.2226 + -9.9244 -9.1864 -8.9329 -8.8629 2.6525 2.8378 3.2945 3.3176 + 3.8892 4.7239 4.9305 5.0457 5.6568 6.1443 6.2016 6.3113 + 10.3628 10.5343 10.6532 10.7597 11.3484 11.5541 12.5631 13.2424 + 13.6771 13.9780 + + k = 1.2120 0.2424 0.5722 ( 2767 PWs) bands (ev): + + -49.0018 -48.9512 -25.5922 -25.4044 -25.3752 -25.3169 -25.2896 -25.1990 + -10.2037 -9.2631 -9.1916 -8.8666 2.7779 2.9740 3.0811 3.6860 + 4.5563 5.0934 5.2496 5.5900 5.7398 5.9059 6.4388 6.8613 + 10.0106 10.1461 10.3432 10.7791 10.8015 11.1413 12.6448 13.3264 + 13.3648 13.7298 + + k = 1.3938 0.4242 0.5722 ( 2769 PWs) bands (ev): + + 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-48.9742 -48.9742 -25.5275 -25.5275 -25.3913 -25.3913 -25.2496 -25.2496 + -9.2784 -9.2784 -8.8721 -8.8721 2.4254 2.4254 3.4737 3.4737 + 4.0638 4.0638 4.1792 4.1792 5.5504 5.5504 6.8863 6.8863 + 10.2721 10.2721 10.6799 10.6799 11.5292 11.5292 13.2462 13.2462 + 14.5344 14.5344 + + k = 2.1210 1.1514 0.5722 ( 2769 PWs) bands (ev): + + -48.9842 -48.9649 -25.5632 -25.4926 -25.3921 -25.3673 -25.2690 -25.2294 + -9.6257 -9.0629 -8.9385 -8.8495 2.5146 2.7201 3.1237 3.2649 + 4.0184 4.0626 4.4852 4.9198 5.2343 6.0936 6.5273 6.7068 + 10.2247 10.2620 10.6769 10.8427 11.4157 11.5654 13.0027 13.5001 + 14.1575 14.3330 + + k = 2.3029 1.3332 0.5722 ( 2761 PWs) bands (ev): + + -48.9932 -48.9575 -25.5842 -25.4656 -25.3702 -25.3441 -25.2787 -25.2144 + -9.9368 -9.1766 -8.9603 -8.8325 2.5658 2.9335 3.2067 3.3440 + 3.9390 4.8268 4.8462 4.9388 5.8487 6.0719 6.1740 6.3917 + 10.2818 10.4753 10.6460 10.7924 11.2060 11.5383 12.6473 13.3752 + 13.7853 13.8960 + + k = 2.4847 1.5150 0.5722 ( 2769 PWs) bands (ev): + + 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-48.9751 -48.9712 -25.5576 -25.5486 -25.4124 -25.4034 -25.2466 -25.2396 + -9.1268 -9.0517 -8.7621 -8.7407 2.6043 2.6267 2.9208 3.0970 + 3.2723 3.3575 4.0796 4.3091 5.2865 5.5378 6.8514 6.9298 + 10.4802 10.5308 10.7118 10.7863 11.9556 11.9615 13.4823 13.6547 + 14.4926 14.5637 + + k = 0.8484 0.8484 0.3814 ( 2793 PWs) bands (ev): + + -48.9772 -48.9696 -25.5574 -25.5392 -25.4130 -25.3951 -25.2508 -25.2374 + -9.2070 -9.0565 -8.7982 -8.7532 2.4916 2.5213 3.1024 3.3139 + 3.4012 3.5023 3.9630 4.3866 5.2502 5.7030 6.7802 6.9394 + 10.4152 10.5230 10.6452 10.7827 11.8594 11.8733 13.3346 13.6543 + 14.4923 14.5996 + + k = 1.0302 1.0302 0.3814 ( 2774 PWs) bands (ev): + + -48.9837 -48.9659 -25.5423 -25.4935 -25.4027 -25.3590 -25.2634 -25.2384 + -9.5645 -9.2001 -8.9869 -8.8564 2.4280 2.5600 3.5231 3.5948 + 3.8017 4.3291 4.5085 4.5425 5.5307 6.1253 6.4697 6.8884 + 10.1201 10.4115 10.4809 10.6804 11.2919 11.3720 12.8916 13.4862 + 14.3805 14.3912 + + k = 1.2120 1.2120 0.3814 ( 2766 PWs) bands (ev): + + -48.9892 -48.9639 -25.5176 -25.4322 -25.3863 -25.3208 -25.2705 -25.2531 + -9.9418 -9.4342 -9.1874 -8.9918 2.7714 2.9157 3.4644 3.5633 + 4.4182 4.9063 5.3049 5.4808 5.9127 6.2497 6.3398 6.6602 + 10.0255 10.0713 10.5038 10.6819 10.8768 10.9617 12.5178 13.0956 + 13.5560 13.9007 + + k = 1.3938 1.3938 0.3814 ( 2750 PWs) bands (ev): + + -48.9921 -48.9632 -25.5013 -25.3819 -25.3776 -25.3046 -25.2714 -25.2702 + -10.1557 -9.5908 -9.2946 -9.0743 3.2240 3.2658 3.3757 3.4373 + 4.9769 5.0352 5.6487 5.8482 5.8770 5.9716 6.8634 6.8957 + 9.4278 9.7568 10.8486 10.8568 11.2699 11.2719 12.0527 12.3704 + 12.7124 13.4214 + + k = 1.5756 1.5756 0.3814 ( 2763 PWs) bands (ev): + + -48.9915 -48.9633 -25.5049 -25.3947 -25.3793 -25.3063 -25.2715 -25.2662 + -10.1107 -9.5568 -9.2724 -9.0567 3.0862 3.1757 3.4001 3.4927 + 4.8274 5.0214 5.7318 5.7505 5.7862 6.1213 6.6770 6.7928 + 9.6060 9.8468 10.7426 10.7852 11.1096 11.1131 12.2227 12.6142 + 12.9189 13.5365 + + k = 1.7574 1.7574 0.3814 ( 2772 PWs) bands (ev): + + -48.9876 -48.9644 -25.5257 -25.4531 -25.3914 -25.3324 -25.2690 -25.2468 + -9.8265 -9.3561 -9.1277 -8.9488 2.6266 2.7779 3.5082 3.5797 + 4.1933 4.7756 5.0222 5.2134 5.8270 6.2490 6.2839 6.7523 + 10.0441 10.2464 10.4611 10.6679 10.9071 11.0354 12.6432 13.2668 + 13.8811 14.0972 + + k = 0.7272 0.4848 0.4768 ( 2786 PWs) bands (ev): + + -48.9809 -48.9664 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5834 4.0238 4.1224 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 11.8375 13.2410 13.7054 + 14.3685 14.5708 + + k = 0.9090 0.6666 0.4768 ( 2782 PWs) bands (ev): + + -48.9807 -48.9662 -25.5706 -25.5262 -25.4115 -25.3933 -25.2603 -25.2262 + -9.3061 -8.9907 -8.8189 -8.7351 2.4254 2.6982 2.8240 3.2150 + 3.5182 3.7559 4.1504 4.4585 4.9181 5.7242 6.7826 7.0353 + 10.2676 10.4915 10.6660 10.8876 11.7913 11.9112 13.2952 13.7930 + 14.3313 14.6048 + + k = 1.0908 0.8484 0.4768 ( 2786 PWs) bands (ev): + + -48.9817 -48.9671 -25.5532 -25.5040 -25.3988 -25.3716 -25.2633 -25.2353 + -9.5194 -9.0866 -8.9387 -8.8355 2.4396 2.6036 3.2806 3.4202 + 3.8183 3.9283 4.4602 4.8069 5.1626 6.0061 6.6267 6.8316 + 10.2136 10.2913 10.6516 10.7923 11.4690 11.5585 13.0585 13.4654 + 14.3447 14.4352 + + k = 1.2726 1.0302 0.4768 ( 2771 PWs) bands (ev): + + -48.9832 -48.9686 -25.5170 -25.4619 -25.3815 -25.3445 -25.2675 -25.2519 + -9.7801 -9.3564 -9.1367 -8.9435 2.4411 3.0364 3.4631 3.7420 + 4.2571 4.4349 4.6641 5.4457 5.9624 6.0717 6.4012 6.5952 + 10.0704 10.2856 10.5826 10.6939 10.9086 11.2435 12.6454 13.1225 + 13.6145 14.2384 + + k = 1.4544 1.2120 0.4768 ( 2757 PWs) bands (ev): + + -48.9844 -48.9699 -25.4759 -25.4172 -25.3783 -25.3376 -25.2684 -25.2646 + -9.9437 -9.6251 -9.2177 -9.0782 2.8114 3.3395 3.4637 3.4930 + 4.7283 4.9549 5.3682 5.7490 5.7617 6.2735 6.6300 6.6463 + 9.7130 10.0643 10.6143 10.6678 10.8413 11.4565 12.1878 12.7602 + 12.9884 13.6495 + + k = 1.6362 1.3938 0.4768 ( 2759 PWs) bands (ev): + + 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-48.9888 -48.9596 -25.5833 -25.4893 -25.4045 -25.3726 -25.2762 -25.2097 + -9.5953 -9.0072 -8.9414 -8.7406 2.3501 2.6461 2.8989 3.8764 + 4.0016 4.0223 4.1447 4.4415 5.0765 6.1657 6.4916 6.9969 + 10.0993 10.3865 10.5524 10.8733 11.4089 11.7145 13.0565 13.9695 + 14.0739 14.4601 + + k = 1.1514 0.6666 0.5722 ( 2778 PWs) bands (ev): + + -48.9880 -48.9611 -25.5775 -25.4868 -25.3924 -25.3639 -25.2745 -25.2179 + -9.6883 -9.0600 -8.8918 -8.8298 2.6027 2.7862 2.8424 3.2654 + 3.9979 4.2130 4.6356 4.7697 5.2178 6.2019 6.3761 6.7432 + 10.1669 10.3051 10.6707 10.8771 11.3664 11.6276 12.9758 13.7394 + 14.1364 14.1455 + + k = 1.3332 0.8484 0.5722 ( 2763 PWs) bands (ev): + + -48.9857 -48.9651 -25.5546 -25.4713 -25.3749 -25.3486 -25.2716 -25.2376 + -9.8198 -9.1548 -9.0753 -8.8712 2.4048 3.2017 3.3252 3.3894 + 4.0991 4.1752 4.6905 5.1795 6.0088 6.0905 6.2798 6.2978 + 10.2746 10.4173 10.6653 10.7408 11.3370 11.4519 12.6290 13.2910 + 13.4810 14.2722 + + k = 1.5150 1.0302 0.5722 ( 2766 PWs) bands (ev): + + -48.9818 -48.9707 -25.5114 -25.4470 -25.3756 -25.3466 -25.2688 -25.2549 + -9.8340 -9.4029 -9.1772 -8.9620 2.4284 3.3175 3.4269 3.7620 + 4.3804 4.3981 4.8125 5.5109 5.8505 6.3395 6.3533 6.4767 + 10.0047 10.4093 10.5969 10.6344 10.8805 11.4997 12.4002 12.9995 + 13.2513 14.1788 + + k = 1.6968 1.2120 0.5722 ( 2762 PWs) bands (ev): + + -48.9766 -48.9766 -25.4616 -25.4616 -25.3659 -25.3659 -25.2634 -25.2634 + -9.6843 -9.6843 -9.0984 -9.0984 2.8332 2.8332 3.5734 3.5734 + 4.5864 4.5864 5.3612 5.3612 6.1672 6.1672 6.4786 6.4786 + 10.0448 10.0448 10.6111 10.6111 10.8836 10.8836 12.7686 12.7686 + 13.7140 13.7140 + + k = 1.8786 1.3938 0.5722 ( 2766 PWs) bands (ev): + + -48.9818 -48.9707 -25.5114 -25.4470 -25.3756 -25.3466 -25.2688 -25.2549 + -9.8340 -9.4029 -9.1772 -8.9620 2.4284 3.3175 3.4269 3.7620 + 4.3804 4.3981 4.8125 5.5109 5.8505 6.3395 6.3533 6.4767 + 10.0047 10.4093 10.5969 10.6344 10.8805 11.4997 12.4002 12.9995 + 13.2513 14.1788 + + k = 2.0604 1.5756 0.5722 ( 2763 PWs) bands (ev): + + -48.9857 -48.9651 -25.5546 -25.4713 -25.3749 -25.3486 -25.2716 -25.2376 + -9.8198 -9.1548 -9.0753 -8.8712 2.4048 3.2017 3.3252 3.3894 + 4.0991 4.1752 4.6905 5.1795 6.0088 6.0905 6.2798 6.2978 + 10.2746 10.4173 10.6653 10.7408 11.3370 11.4519 12.6290 13.2910 + 13.4810 14.2722 + + k = 2.2423 1.7574 0.5722 ( 2778 PWs) bands (ev): + + -48.9880 -48.9611 -25.5775 -25.4868 -25.3924 -25.3639 -25.2745 -25.2179 + -9.6883 -9.0600 -8.8918 -8.8298 2.6027 2.7862 2.8424 3.2654 + 3.9979 4.2130 4.6356 4.7697 5.2178 6.2019 6.3761 6.7432 + 10.1669 10.3051 10.6707 10.8771 11.3664 11.6276 12.9758 13.7394 + 14.1364 14.1455 + + k = 1.2120 0.4848 0.6675 ( 2779 PWs) bands (ev): + + -48.9947 -48.9561 -25.5843 -25.4570 -25.3836 -25.3423 -25.2819 -25.2080 + -9.9164 -9.1398 -9.0491 -8.8072 2.4613 2.9252 3.0545 3.6648 + 4.0501 4.5066 4.8036 5.2171 5.5334 6.0020 6.4419 6.7131 + 10.0919 10.2989 10.6257 10.7827 10.9714 11.4347 12.7754 13.7216 + 13.7861 14.0204 + + k = 1.3938 0.6666 0.6675 ( 2762 PWs) bands (ev): + + 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-48.9874 -48.9622 -25.5673 -25.4935 -25.3880 -25.3490 -25.2717 -25.2277 + -9.7370 -9.0953 -8.9150 -8.8542 2.6340 2.8394 2.9468 3.3642 + 3.7114 4.3420 4.6693 5.0032 5.5669 5.9426 6.4802 6.5683 + 10.2400 10.2844 10.7154 10.8235 11.3909 11.5151 12.8797 13.6520 + 13.9105 14.1733 + + k = 0.4242 0.9090 0.3814 ( 2774 PWs) bands (ev): + + -48.9869 -48.9616 -25.5727 -25.4966 -25.4063 -25.3678 -25.2705 -25.2192 + -9.5679 -9.0381 -8.9345 -8.7693 2.3937 2.6159 3.0889 3.5572 + 3.7999 4.0408 4.3799 4.4842 5.2656 6.2438 6.4356 6.8655 + 10.1653 10.3696 10.6341 10.7508 11.4499 11.6487 13.0163 13.7863 + 14.2655 14.4420 + + k = 0.6060 1.0908 0.3814 ( 2769 PWs) bands (ev): + + -48.9870 -48.9618 -25.5719 -25.4965 -25.4019 -25.3633 -25.2708 -25.2210 + -9.6124 -9.0430 -8.9250 -8.7918 2.4648 2.6879 3.0458 3.4015 + 3.7370 4.1071 4.4654 4.8163 5.1926 6.1843 6.4594 6.7967 + 10.1624 10.3308 10.6750 10.7818 11.4322 11.6221 13.0023 13.7637 + 14.2220 14.3282 + + k = 0.7878 1.2726 0.3814 ( 2771 PWs) bands (ev): + + -48.9877 -48.9625 -25.5627 -25.4894 -25.3807 -25.3412 -25.2722 -25.2322 + -9.7983 -9.1299 -8.9721 -8.8532 2.5269 3.0016 3.1049 3.3991 + 3.7257 4.4512 4.7372 5.0595 5.8023 5.8567 6.4119 6.4918 + 10.2684 10.3334 10.7037 10.8043 11.3707 11.4576 12.7572 13.5483 + 13.6769 14.1820 + + k = 0.9696 1.4544 0.3814 ( 2770 PWs) bands (ev): + + -48.9886 -48.9634 -25.5404 -25.4654 -25.3709 -25.3243 -25.2726 -25.2458 + -9.9207 -9.2327 -9.1900 -8.8918 2.3919 3.3591 3.4155 3.5854 + 4.0337 4.6306 4.8580 5.4308 5.6347 6.2712 6.3158 6.5047 + 10.1027 10.4818 10.6240 10.6714 11.0048 11.5714 12.3565 13.1420 + 13.2863 14.2193 + + k = 1.1514 1.6362 0.3814 ( 2761 PWs) bands (ev): + + -48.9892 -48.9639 -25.5194 -25.4358 -25.3838 -25.3208 -25.2708 -25.2527 + -9.9425 -9.4183 -9.1911 -8.9815 2.6703 3.0272 3.4598 3.5663 + 4.4303 4.8914 5.1277 5.5718 5.8783 6.2211 6.3962 6.6317 + 9.9735 10.1735 10.5071 10.7023 10.7776 11.1124 12.4904 13.1064 + 13.4640 13.9761 + + k = 1.3332 1.8180 0.3814 ( 2768 PWs) bands (ev): + + 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-48.9807 -48.9662 -25.5706 -25.5262 -25.4115 -25.3933 -25.2603 -25.2262 + -9.3061 -8.9907 -8.8189 -8.7351 2.4254 2.6982 2.8240 3.2150 + 3.5182 3.7559 4.1504 4.4585 4.9181 5.7242 6.7826 7.0353 + 10.2676 10.4915 10.6660 10.8876 11.7913 11.9112 13.2952 13.7930 + 14.3313 14.6048 + + k = 0.8484 1.0908 0.4768 ( 2786 PWs) bands (ev): + + -48.9817 -48.9671 -25.5532 -25.5040 -25.3988 -25.3716 -25.2633 -25.2353 + -9.5194 -9.0866 -8.9387 -8.8355 2.4396 2.6037 3.2806 3.4202 + 3.8183 3.9283 4.4602 4.8069 5.1626 6.0061 6.6267 6.8316 + 10.2136 10.2913 10.6516 10.7923 11.4690 11.5585 13.0585 13.4654 + 14.3447 14.4352 + + k = 1.0302 1.2726 0.4768 ( 2771 PWs) bands (ev): + + -48.9832 -48.9686 -25.5170 -25.4619 -25.3815 -25.3445 -25.2675 -25.2519 + -9.7801 -9.3564 -9.1367 -8.9435 2.4411 3.0364 3.4631 3.7420 + 4.2571 4.4349 4.6641 5.4457 5.9624 6.0717 6.4012 6.5952 + 10.0704 10.2856 10.5826 10.6939 10.9086 11.2435 12.6454 13.1225 + 13.6145 14.2384 + + k = 1.2120 1.4544 0.4768 ( 2757 PWs) bands (ev): + + 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-48.9822 -48.9676 -25.5429 -25.4916 -25.3925 -25.3618 -25.2648 -25.2403 + -9.6105 -9.1551 -9.0221 -8.8618 2.3901 2.7311 3.3880 3.6929 + 3.8906 3.9694 4.4567 5.0879 5.4178 6.0562 6.5451 6.7396 + 10.1837 10.2720 10.6257 10.7390 11.3351 11.3697 12.9375 13.3486 + 14.1422 14.4201 + + k = 0.7272 0.7272 0.5722 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4093 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6417 2.6417 2.8942 2.8942 + 3.3043 3.3043 4.4558 4.4558 5.0348 5.0348 7.0468 7.0468 + 10.3871 10.3871 10.8770 10.8770 11.9936 11.9936 13.6033 13.6033 + 14.5018 14.5018 + + k = 0.9090 0.9090 0.5722 ( 2794 PWs) bands (ev): + + -48.9738 -48.9738 -25.5391 -25.5391 -25.3985 -25.3985 -25.2467 -25.2467 + -9.1937 -9.1937 -8.8205 -8.8205 2.4250 2.4250 3.3323 3.3323 + 3.7516 3.7516 4.2356 4.2356 5.3806 5.3806 6.9549 6.9549 + 10.3196 10.3196 10.7483 10.7483 11.7190 11.7190 13.3596 13.3596 + 14.5734 14.5734 + + k = 1.0908 1.0908 0.5722 ( 2776 PWs) bands (ev): + + -48.9754 -48.9754 -25.4973 -25.4973 -25.3757 -25.3757 -25.2569 -25.2569 + -9.4827 -9.4827 -8.9892 -8.9892 2.5639 2.5639 3.6262 3.6262 + 4.2433 4.2433 4.7808 4.7808 5.8786 5.8786 6.6920 6.6920 + 10.1761 10.1761 10.5971 10.5971 11.1040 11.1040 13.0265 13.0265 + 14.2464 14.2464 + + k = 1.2726 1.2726 0.5722 ( 2760 PWs) bands (ev): + + -48.9771 -48.9771 -25.4433 -25.4433 -25.3659 -25.3659 -25.2654 -25.2654 + -9.7668 -9.7668 -9.1419 -9.1419 2.9871 2.9871 3.5295 3.5295 + 4.7563 4.7563 5.5607 5.5607 6.1028 6.1028 6.5843 6.5843 + 9.8953 9.8953 10.6633 10.6633 10.9588 10.9588 12.6001 12.6001 + 13.4184 13.4184 + + k = 1.4544 1.4544 0.5722 ( 2756 PWs) bands (ev): + + -48.9777 -48.9777 -25.4033 -25.4033 -25.3818 -25.3818 -25.2665 -25.2665 + -9.8821 -9.8821 -9.2019 -9.2019 3.3279 3.3279 3.3876 3.3876 + 5.0440 5.0440 5.7331 5.7331 5.8350 5.8350 6.9876 6.9876 + 9.5377 9.5377 10.8611 10.8611 11.3878 11.3878 12.0704 12.0704 + 12.9343 12.9343 + + k = 1.6362 1.6362 0.5722 ( 2760 PWs) bands (ev): + + -48.9771 -48.9771 -25.4433 -25.4433 -25.3659 -25.3659 -25.2654 -25.2654 + -9.7668 -9.7668 -9.1419 -9.1419 2.9871 2.9871 3.5295 3.5295 + 4.7563 4.7563 5.5607 5.5607 6.1028 6.1028 6.5843 6.5843 + 9.8953 9.8953 10.6633 10.6633 10.9588 10.9588 12.6001 12.6001 + 13.4184 13.4184 + + k = 1.8180 1.8180 0.5722 ( 2776 PWs) bands (ev): + + -48.9754 -48.9754 -25.4973 -25.4973 -25.3757 -25.3757 -25.2569 -25.2569 + -9.4827 -9.4827 -8.9892 -8.9892 2.5639 2.5639 3.6262 3.6262 + 4.2433 4.2433 4.7808 4.7808 5.8786 5.8786 6.6920 6.6920 + 10.1761 10.1761 10.5971 10.5971 11.1040 11.1040 13.0265 13.0265 + 14.2464 14.2464 + + k = 1.9998 1.9998 0.5722 ( 2794 PWs) bands (ev): + + -48.9738 -48.9738 -25.5391 -25.5391 -25.3985 -25.3985 -25.2467 -25.2467 + -9.1937 -9.1937 -8.8205 -8.8205 2.4250 2.4250 3.3323 3.3323 + 3.7516 3.7516 4.2356 4.2356 5.3806 5.3806 6.9549 6.9549 + 10.3196 10.3196 10.7483 10.7483 11.7190 11.7190 13.3596 13.3596 + 14.5734 14.5734 + + k = 0.9696 0.7272 0.6675 ( 2786 PWs) bands (ev): + + -48.9809 -48.9664 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5834 4.0238 4.1224 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 11.8375 13.2410 13.7054 + 14.3685 14.5708 + + k = 1.1514 0.9090 0.6675 ( 2772 PWs) bands (ev): + + -48.9822 -48.9676 -25.5429 -25.4916 -25.3925 -25.3618 -25.2648 -25.2403 + -9.6105 -9.1551 -9.0221 -8.8618 2.3901 2.7311 3.3880 3.6929 + 3.8906 3.9694 4.4567 5.0879 5.4178 6.0562 6.5451 6.7396 + 10.1837 10.2720 10.6257 10.7390 11.3351 11.3697 12.9375 13.3486 + 14.1422 14.4201 + + k = 1.3332 1.0908 0.6675 ( 2763 PWs) bands (ev): + + -48.9837 -48.9691 -25.5026 -25.4460 -25.3785 -25.3391 -25.2683 -25.2573 + -9.8495 -9.4612 -9.1739 -8.9916 2.5338 3.1810 3.4666 3.6573 + 4.4398 4.7652 4.8031 5.5750 5.9011 6.2811 6.4238 6.5266 + 9.9566 10.3037 10.5685 10.6610 10.7627 11.3117 12.4722 13.0089 + 13.3411 14.0724 + + k = 1.5150 1.2726 0.6675 ( 2759 PWs) bands (ev): + + 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-48.9869 -48.9616 -25.5727 -25.4966 -25.4063 -25.3678 -25.2705 -25.2192 + -9.5679 -9.0381 -8.9345 -8.7693 2.3937 2.6159 3.0889 3.5572 + 3.7999 4.0408 4.3799 4.4842 5.2656 6.2438 6.4356 6.8655 + 10.1653 10.3696 10.6341 10.7508 11.4499 11.6487 13.0163 13.7863 + 14.2655 14.4420 + + k = 0.0000 0.9696 0.3814 ( 2763 PWs) bands (ev): + + -48.9952 -48.9567 -25.5739 -25.4557 -25.3652 -25.3231 -25.2784 -25.2217 + -10.0363 -9.2263 -9.1140 -8.8446 2.4531 3.2110 3.3290 3.5299 + 4.0374 4.9145 5.1888 5.2456 5.4415 6.2433 6.2737 6.5130 + 10.1703 10.4614 10.6437 10.6644 11.0185 11.5343 12.4235 13.1019 + 13.4850 14.0414 + + k = 0.1818 1.1514 0.3814 ( 2767 PWs) bands (ev): + + -48.9982 -48.9548 -25.5717 -25.4186 -25.3776 -25.3129 -25.2820 -25.2183 + -10.1274 -9.2582 -9.2315 -8.8963 2.6925 3.0454 3.2086 3.6097 + 4.5085 4.9868 5.3317 5.5358 5.6728 6.0615 6.4281 6.7611 + 10.0049 10.1861 10.3928 10.7449 10.8235 11.1644 12.5251 13.2952 + 13.3485 13.9296 + + k = 0.3636 1.3332 0.3814 ( 2769 PWs) bands (ev): + + 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-48.9882 -48.9626 -25.5644 -25.4762 -25.3698 -25.3408 -25.2736 -25.2332 + -9.8748 -9.1777 -8.9906 -8.8700 2.4996 3.0732 3.3228 3.3329 + 3.9218 4.4557 4.8502 5.1295 5.7711 6.1669 6.2141 6.2947 + 10.3448 10.5119 10.6731 10.7312 11.4127 11.5216 12.5383 13.2666 + 13.4738 14.1608 + + k = 0.9696 1.6968 0.4768 ( 2770 PWs) bands (ev): + + -48.9827 -48.9681 -25.5307 -25.4774 -25.3864 -25.3525 -25.2663 -25.2460 + -9.6991 -9.2492 -9.0877 -8.8988 2.3913 2.8805 3.4428 3.8068 + 4.0376 4.1431 4.5335 5.2905 5.7194 6.0668 6.4567 6.6609 + 10.1431 10.2738 10.6007 10.6988 11.1397 11.2571 12.8003 13.2355 + 13.8917 14.3557 + + k = 1.1514 1.8786 0.4768 ( 2774 PWs) bands (ev): + + -48.9813 -48.9695 -25.5194 -25.4815 -25.3891 -25.3569 -25.2631 -25.2495 + -9.6298 -9.3329 -9.0490 -8.9281 2.4542 2.7178 3.5191 3.7299 + 4.0505 4.3994 4.5030 5.1097 5.7123 6.0618 6.5149 6.7572 + 10.1187 10.2539 10.5600 10.6553 11.0971 11.1710 12.8491 13.2192 + 14.0864 14.3314 + + k = 1.3332 2.0604 0.4768 ( 2763 PWs) bands (ev): + + -48.9864 -48.9644 -25.5546 -25.4757 -25.3751 -25.3433 -25.2718 -25.2378 + -9.8283 -9.1568 -9.0685 -8.8664 2.4117 3.1994 3.3088 3.4114 + 3.9208 4.3475 4.7196 5.1788 5.8891 6.0895 6.2985 6.3697 + 10.2627 10.4230 10.6675 10.7460 11.3198 11.4617 12.6191 13.3280 + 13.4790 14.2557 + + k = 1.5150 2.2423 0.4768 ( 2762 PWs) bands (ev): + + -48.9915 -48.9593 -25.5776 -25.4735 -25.3673 -25.3400 -25.2764 -25.2226 + -9.9244 -9.1864 -8.9329 -8.8629 2.6525 2.8378 3.2945 3.3176 + 3.8892 4.7239 4.9305 5.0457 5.6568 6.1443 6.2016 6.3113 + 10.3628 10.5343 10.6532 10.7597 11.3484 11.5541 12.5631 13.2424 + 13.6771 13.9780 + + k = 0.4848 0.9696 0.5722 ( 2776 PWs) bands (ev): + + -48.9888 -48.9596 -25.5833 -25.4893 -25.4045 -25.3726 -25.2762 -25.2097 + -9.5953 -9.0072 -8.9414 -8.7406 2.3501 2.6461 2.8989 3.8764 + 4.0016 4.0223 4.1447 4.4415 5.0765 6.1657 6.4916 6.9969 + 10.0993 10.3865 10.5524 10.8733 11.4089 11.7145 13.0565 13.9695 + 14.0739 14.4601 + + k = 0.6666 1.1514 0.5722 ( 2778 PWs) bands (ev): + + -48.9880 -48.9611 -25.5775 -25.4868 -25.3924 -25.3639 -25.2745 -25.2179 + -9.6883 -9.0600 -8.8918 -8.8298 2.6027 2.7862 2.8424 3.2654 + 3.9979 4.2130 4.6356 4.7697 5.2178 6.2019 6.3761 6.7432 + 10.1669 10.3051 10.6707 10.8771 11.3664 11.6276 12.9758 13.7394 + 14.1364 14.1455 + + k = 0.8484 1.3332 0.5722 ( 2763 PWs) bands (ev): + + -48.9857 -48.9651 -25.5546 -25.4713 -25.3749 -25.3486 -25.2716 -25.2376 + -9.8198 -9.1548 -9.0753 -8.8712 2.4048 3.2017 3.3252 3.3894 + 4.0991 4.1752 4.6905 5.1795 6.0088 6.0905 6.2798 6.2978 + 10.2746 10.4173 10.6653 10.7408 11.3370 11.4519 12.6290 13.2910 + 13.4810 14.2722 + + k = 1.0302 1.5150 0.5722 ( 2766 PWs) bands (ev): + + -48.9818 -48.9707 -25.5114 -25.4470 -25.3756 -25.3466 -25.2688 -25.2549 + -9.8340 -9.4029 -9.1772 -8.9620 2.4284 3.3175 3.4269 3.7620 + 4.3804 4.3981 4.8125 5.5109 5.8505 6.3395 6.3533 6.4767 + 10.0047 10.4093 10.5969 10.6344 10.8805 11.4997 12.4002 12.9995 + 13.2513 14.1788 + + k = 1.2120 1.6968 0.5722 ( 2762 PWs) bands (ev): + + 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-48.9880 -48.9611 -25.5775 -25.4868 -25.3924 -25.3639 -25.2745 -25.2179 + -9.6883 -9.0600 -8.8918 -8.8298 2.6027 2.7862 2.8424 3.2654 + 3.9979 4.2130 4.6356 4.7697 5.2178 6.2019 6.3761 6.7432 + 10.1669 10.3051 10.6707 10.8771 11.3664 11.6276 12.9758 13.7394 + 14.1364 14.1455 + + k = 0.7272 0.9696 0.6675 ( 2786 PWs) bands (ev): + + -48.9809 -48.9664 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5834 4.0238 4.1224 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 11.8375 13.2410 13.7054 + 14.3685 14.5708 + + k = 0.9090 1.1514 0.6675 ( 2772 PWs) bands (ev): + + -48.9822 -48.9676 -25.5429 -25.4916 -25.3925 -25.3618 -25.2648 -25.2403 + -9.6104 -9.1551 -9.0221 -8.8618 2.3901 2.7311 3.3880 3.6929 + 3.8906 3.9694 4.4567 5.0879 5.4178 6.0562 6.5451 6.7396 + 10.1837 10.2720 10.6257 10.7390 11.3351 11.3697 12.9375 13.3486 + 14.1422 14.4201 + + k = 1.0908 1.3332 0.6675 ( 2763 PWs) bands (ev): + + 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-48.9772 -48.9696 -25.5574 -25.5392 -25.4130 -25.3951 -25.2508 -25.2374 + -9.2070 -9.0565 -8.7982 -8.7532 2.4916 2.5213 3.1024 3.3139 + 3.4012 3.5023 3.9630 4.3866 5.2502 5.7030 6.7802 6.9394 + 10.4152 10.5230 10.6452 10.7827 11.8594 11.8733 13.3346 13.6543 + 14.4923 14.5996 + + k = 2.2423 2.2423 0.7629 ( 2797 PWs) bands (ev): + + -48.9751 -48.9712 -25.5576 -25.5486 -25.4124 -25.4034 -25.2466 -25.2396 + -9.1268 -9.0517 -8.7621 -8.7407 2.6043 2.6267 2.9208 3.0970 + 3.2723 3.3575 4.0796 4.3091 5.2865 5.5378 6.8514 6.9298 + 10.4802 10.5308 10.7118 10.7863 11.9556 11.9615 13.4823 13.6547 + 14.4926 14.5637 + + k = 1.2120 0.9696 0.8583 ( 2768 PWs) bands (ev): + + -48.9900 -48.9608 -25.5579 -25.4721 -25.3888 -25.3365 -25.2731 -25.2298 + -9.8237 -9.1447 -9.1080 -8.8472 2.4218 2.9073 3.3656 3.5257 + 4.0221 4.3018 4.8039 5.3190 5.6230 5.9583 6.4439 6.7165 + 10.1047 10.3036 10.5936 10.7352 11.0698 11.3429 12.7161 13.5187 + 13.8409 14.2486 + + k = 1.3938 1.1514 0.8583 ( 2771 PWs) bands (ev): + + 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-48.9830 -48.9649 -25.5646 -25.5149 -25.4088 -25.3738 -25.2629 -25.2287 + -9.4625 -9.0271 -8.8562 -8.7984 2.4928 2.6362 2.9894 3.4062 + 3.4773 3.9378 4.4371 4.4435 5.2200 6.1400 6.5207 6.8242 + 10.2603 10.3883 10.7060 10.7412 11.6259 11.6994 13.1175 13.7179 + 14.3501 14.4776 + + k = 0.0000 1.2120 0.4768 ( 2766 PWs) bands (ev): + + -49.0034 -48.9508 -25.5880 -25.3920 -25.3612 -25.3034 -25.2857 -25.2072 + -10.3197 -9.3417 -9.2563 -8.9083 2.8578 3.1385 3.2697 3.6139 + 4.8823 4.9842 5.2414 5.7517 6.0913 6.3195 6.3568 6.6536 + 9.7548 10.0307 10.5567 10.7717 11.0360 11.2870 12.3623 12.7403 + 13.0365 13.6543 + + k = 0.1818 1.3938 0.4768 ( 2772 PWs) bands (ev): + + -49.0043 -48.9503 -25.5882 -25.3801 -25.3626 -25.2977 -25.2870 -25.2080 + -10.3622 -9.3651 -9.2787 -8.9233 2.9964 3.1446 3.2311 3.6098 + 4.8932 5.0554 5.2354 5.9330 6.1471 6.3239 6.3949 6.6955 + 9.5784 9.9756 10.6931 10.8698 11.0141 11.2008 12.3714 12.6642 + 12.8718 13.5792 + + k = 0.3636 1.5756 0.4768 ( 2772 PWs) bands (ev): + + 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-49.0018 -48.9512 -25.5922 -25.4044 -25.3752 -25.3169 -25.2896 -25.1990 + -10.2037 -9.2631 -9.1916 -8.8666 2.7779 2.9740 3.0811 3.6860 + 4.5563 5.0934 5.2496 5.5900 5.7398 5.9059 6.4388 6.8613 + 10.0106 10.1461 10.3432 10.7791 10.8015 11.1413 12.6448 13.3264 + 13.3648 13.7298 + + k = 0.4242 1.3938 0.5722 ( 2769 PWs) bands (ev): + + -48.9995 -48.9528 -25.5912 -25.4318 -25.3628 -25.3275 -25.2836 -25.2037 + -10.1372 -9.2506 -9.1181 -8.8366 2.5353 3.0693 3.2670 3.6489 + 4.2840 4.9118 5.1188 5.5365 5.5798 6.2158 6.2173 6.5703 + 10.1770 10.3918 10.4374 10.7033 10.9938 11.4307 12.4968 13.0622 + 13.5386 13.8285 + + k = 0.6060 1.5756 0.5722 ( 2761 PWs) bands (ev): + + -48.9932 -48.9575 -25.5842 -25.4656 -25.3702 -25.3441 -25.2787 -25.2144 + -9.9368 -9.1766 -8.9603 -8.8325 2.5658 2.9335 3.2067 3.3440 + 3.9390 4.8268 4.8462 4.9388 5.8487 6.0719 6.1740 6.3917 + 10.2818 10.4753 10.6460 10.7924 11.2060 11.5383 12.6473 13.3752 + 13.7853 13.8960 + + k = 0.7878 1.7574 0.5722 ( 2769 PWs) bands (ev): + + -48.9842 -48.9649 -25.5632 -25.4926 -25.3921 -25.3673 -25.2690 -25.2294 + -9.6257 -9.0629 -8.9385 -8.8495 2.5146 2.7201 3.1237 3.2649 + 4.0184 4.0626 4.4852 4.9198 5.2343 6.0936 6.5273 6.7068 + 10.2247 10.2620 10.6769 10.8427 11.4157 11.5654 13.0027 13.5001 + 14.1575 14.3330 + + k = 0.9696 1.9392 0.5722 ( 2790 PWs) bands (ev): + + -48.9742 -48.9742 -25.5275 -25.5275 -25.3913 -25.3913 -25.2496 -25.2496 + -9.2784 -9.2784 -8.8721 -8.8721 2.4254 2.4254 3.4737 3.4737 + 4.0638 4.0638 4.1792 4.1792 5.5504 5.5504 6.8863 6.8863 + 10.2721 10.2721 10.6799 10.6799 11.5292 11.5292 13.2462 13.2462 + 14.5344 14.5344 + + k = 1.1514 2.1210 0.5722 ( 2769 PWs) bands (ev): + + -48.9842 -48.9649 -25.5632 -25.4926 -25.3921 -25.3673 -25.2690 -25.2294 + -9.6257 -9.0629 -8.9385 -8.8495 2.5146 2.7201 3.1237 3.2649 + 4.0184 4.0626 4.4852 4.9198 5.2343 6.0936 6.5273 6.7068 + 10.2247 10.2620 10.6769 10.8427 11.4157 11.5654 13.0027 13.5001 + 14.1575 14.3330 + + k = 1.3332 2.3029 0.5722 ( 2761 PWs) bands (ev): + + -48.9932 -48.9575 -25.5842 -25.4656 -25.3702 -25.3441 -25.2787 -25.2144 + -9.9368 -9.1766 -8.9603 -8.8325 2.5658 2.9335 3.2067 3.3440 + 3.9390 4.8268 4.8462 4.9388 5.8487 6.0719 6.1740 6.3917 + 10.2818 10.4753 10.6460 10.7924 11.2060 11.5383 12.6473 13.3752 + 13.7853 13.8960 + + k = 1.5150 2.4847 0.5722 ( 2769 PWs) bands (ev): + + -48.9995 -48.9528 -25.5912 -25.4318 -25.3628 -25.3275 -25.2836 -25.2037 + -10.1372 -9.2506 -9.1181 -8.8366 2.5353 3.0693 3.2670 3.6489 + 4.2840 4.9118 5.1188 5.5365 5.5798 6.2158 6.2173 6.5703 + 10.1770 10.3918 10.4374 10.7033 10.9938 11.4307 12.4968 13.0622 + 13.5386 13.8285 + + k = 0.4848 1.2120 0.6675 ( 2779 PWs) bands (ev): + + -48.9947 -48.9561 -25.5843 -25.4570 -25.3836 -25.3423 -25.2819 -25.2080 + -9.9164 -9.1398 -9.0491 -8.8072 2.4613 2.9252 3.0545 3.6648 + 4.0501 4.5066 4.8036 5.2171 5.5334 6.0020 6.4419 6.7131 + 10.0919 10.2989 10.6257 10.7827 10.9714 11.4347 12.7754 13.7216 + 13.7861 14.0204 + + k = 0.6666 1.3938 0.6675 ( 2762 PWs) bands (ev): + + -48.9915 -48.9593 -25.5776 -25.4735 -25.3673 -25.3400 -25.2764 -25.2226 + -9.9244 -9.1864 -8.9329 -8.8629 2.6525 2.8378 3.2945 3.3176 + 3.8892 4.7239 4.9305 5.0457 5.6568 6.1443 6.2016 6.3113 + 10.3628 10.5343 10.6532 10.7597 11.3484 11.5541 12.5631 13.2424 + 13.6771 13.9780 + + k = 0.8484 1.5756 0.6675 ( 2763 PWs) bands (ev): + + -48.9864 -48.9644 -25.5546 -25.4757 -25.3751 -25.3433 -25.2718 -25.2378 + -9.8283 -9.1568 -9.0685 -8.8664 2.4117 3.1994 3.3088 3.4114 + 3.9208 4.3475 4.7196 5.1788 5.8891 6.0895 6.2985 6.3697 + 10.2627 10.4230 10.6675 10.7460 11.3198 11.4617 12.6191 13.3280 + 13.4790 14.2557 + + k = 1.0302 1.7574 0.6675 ( 2774 PWs) bands (ev): + + -48.9813 -48.9695 -25.5194 -25.4815 -25.3891 -25.3569 -25.2631 -25.2495 + -9.6298 -9.3329 -9.0490 -8.9281 2.4542 2.7178 3.5191 3.7299 + 4.0505 4.3994 4.5030 5.1097 5.7123 6.0618 6.5149 6.7572 + 10.1187 10.2539 10.5600 10.6553 11.0971 11.1710 12.8491 13.2192 + 14.0864 14.3314 + + k = 1.2120 1.9392 0.6675 ( 2770 PWs) bands (ev): + + -48.9827 -48.9681 -25.5307 -25.4774 -25.3864 -25.3525 -25.2663 -25.2460 + -9.6991 -9.2492 -9.0877 -8.8988 2.3913 2.8805 3.4428 3.8068 + 4.0376 4.1431 4.5335 5.2905 5.7194 6.0668 6.4567 6.6609 + 10.1431 10.2738 10.6007 10.6988 11.1397 11.2571 12.8003 13.2355 + 13.8917 14.3557 + + k = 1.3938 2.1210 0.6675 ( 2762 PWs) bands (ev): + + -48.9882 -48.9626 -25.5644 -25.4762 -25.3698 -25.3408 -25.2736 -25.2332 + -9.8748 -9.1777 -8.9906 -8.8700 2.4996 3.0732 3.3228 3.3329 + 3.9218 4.4557 4.8502 5.1295 5.7711 6.1669 6.2141 6.2947 + 10.3448 10.5119 10.6731 10.7312 11.4127 11.5216 12.5383 13.2666 + 13.4738 14.1608 + + k = 1.5756 2.3029 0.6675 ( 2767 PWs) bands (ev): + + -48.9928 -48.9579 -25.5812 -25.4694 -25.3708 -25.3407 -25.2781 -25.2171 + -9.9296 -9.1756 -8.9694 -8.8325 2.5462 2.9762 3.2078 3.3499 + 3.8892 4.7999 4.8899 4.9806 5.7195 6.0715 6.2571 6.4095 + 10.2697 10.4684 10.6588 10.7876 11.2074 11.5335 12.6415 13.3810 + 13.7393 13.9466 + + k = 1.7574 2.4847 0.6675 ( 2776 PWs) bands (ev): + + -48.9951 -48.9556 -25.5846 -25.4513 -25.3896 -25.3427 -25.2833 -25.2055 + -9.9078 -9.1257 -9.0750 -8.8063 2.4759 2.8085 3.0524 3.7547 + 4.1893 4.4925 4.7494 5.2358 5.3332 6.0787 6.4867 6.8232 + 10.0416 10.2434 10.6023 10.7505 10.9241 11.3950 12.8080 13.7317 + 13.9281 14.0395 + + k = 0.7272 1.2120 0.7629 ( 2774 PWs) bands (ev): + + -48.9874 -48.9622 -25.5673 -25.4935 -25.3880 -25.3490 -25.2717 -25.2277 + -9.7370 -9.0953 -8.9150 -8.8542 2.6340 2.8394 2.9468 3.3642 + 3.7114 4.3420 4.6693 5.0032 5.5669 5.9426 6.4802 6.5683 + 10.2400 10.2844 10.7154 10.8235 11.3909 11.5151 12.8797 13.6520 + 13.9105 14.1733 + + k = 0.9090 1.3938 0.7629 ( 2765 PWs) bands (ev): + + -48.9883 -48.9631 -25.5488 -25.4751 -25.3714 -25.3284 -25.2728 -25.2417 + -9.8924 -9.1890 -9.1322 -8.8680 2.3860 3.3180 3.3868 3.5362 + 3.8206 4.5720 4.8517 5.3109 5.6278 6.2257 6.2660 6.4803 + 10.1860 10.4958 10.6511 10.6982 11.1489 11.5458 12.4567 13.2320 + 13.3726 14.2254 + + k = 1.0908 1.5756 0.7629 ( 2768 PWs) bands (ev): + + -48.9890 -48.9638 -25.5245 -25.4443 -25.3785 -25.3210 -25.2713 -25.2514 + -9.9423 -9.3736 -9.1979 -8.9554 2.5433 3.1808 3.4482 3.5732 + 4.4398 4.7805 4.9476 5.5920 5.7869 6.2488 6.4333 6.5672 + 9.9683 10.3064 10.5326 10.6823 10.7841 11.3143 12.4223 13.1322 + 13.3145 14.0916 + + k = 1.2726 1.7574 0.7629 ( 2761 PWs) bands (ev): + + -48.9892 -48.9639 -25.5194 -25.4358 -25.3838 -25.3208 -25.2708 -25.2527 + -9.9425 -9.4183 -9.1911 -8.9815 2.6703 3.0272 3.4598 3.5663 + 4.4303 4.8914 5.1277 5.5718 5.8783 6.2211 6.3962 6.6317 + 9.9735 10.1735 10.5071 10.7023 10.7776 11.1124 12.4904 13.1064 + 13.4640 13.9761 + + k = 1.4544 1.9392 0.7629 ( 2770 PWs) bands (ev): + + -48.9886 -48.9634 -25.5404 -25.4654 -25.3709 -25.3243 -25.2726 -25.2458 + -9.9207 -9.2327 -9.1900 -8.8918 2.3919 3.3591 3.4155 3.5854 + 4.0337 4.6306 4.8580 5.4308 5.6347 6.2712 6.3158 6.5047 + 10.1027 10.4818 10.6240 10.6714 11.0048 11.5714 12.3565 13.1420 + 13.2863 14.2193 + + k = 1.6362 2.1210 0.7629 ( 2771 PWs) bands (ev): + + -48.9877 -48.9625 -25.5627 -25.4894 -25.3807 -25.3412 -25.2722 -25.2322 + -9.7983 -9.1299 -8.9721 -8.8532 2.5269 3.0016 3.1049 3.3991 + 3.7257 4.4512 4.7372 5.0595 5.8023 5.8567 6.4119 6.4918 + 10.2684 10.3334 10.7037 10.8043 11.3707 11.4576 12.7572 13.5483 + 13.6769 14.1820 + + k = 1.8180 2.3029 0.7629 ( 2769 PWs) bands (ev): + + -48.9870 -48.9618 -25.5719 -25.4965 -25.4019 -25.3633 -25.2708 -25.2210 + -9.6124 -9.0430 -8.9250 -8.7918 2.4648 2.6879 3.0458 3.4015 + 3.7370 4.1071 4.4654 4.8163 5.1926 6.1843 6.4594 6.7967 + 10.1624 10.3308 10.6750 10.7818 11.4322 11.6221 13.0023 13.7637 + 14.2220 14.3282 + + k = 1.9998 2.4847 0.7629 ( 2774 PWs) bands (ev): + + -48.9869 -48.9616 -25.5727 -25.4966 -25.4063 -25.3678 -25.2705 -25.2192 + -9.5679 -9.0381 -8.9345 -8.7693 2.3937 2.6159 3.0889 3.5572 + 3.7999 4.0408 4.3799 4.4842 5.2656 6.2438 6.4356 6.8655 + 10.1653 10.3696 10.6341 10.7508 11.4499 11.6487 13.0163 13.7863 + 14.2655 14.4420 + + k = 0.9696 1.2120 0.8583 ( 2768 PWs) bands (ev): + + -48.9900 -48.9608 -25.5579 -25.4721 -25.3888 -25.3365 -25.2731 -25.2298 + -9.8237 -9.1447 -9.1080 -8.8472 2.4218 2.9073 3.3656 3.5257 + 4.0221 4.3018 4.8039 5.3190 5.6230 5.9583 6.4439 6.7165 + 10.1047 10.3036 10.5936 10.7352 11.0698 11.3429 12.7161 13.5187 + 13.8409 14.2486 + + k = 1.1514 1.3938 0.8583 ( 2771 PWs) bands (ev): + + -48.9953 -48.9583 -25.5468 -25.4214 -25.3716 -25.3040 -25.2761 -25.2418 + -10.1169 -9.3568 -9.2556 -8.9494 2.6835 3.2705 3.3310 3.5359 + 4.6641 4.9515 5.2748 5.5725 5.7743 6.3819 6.4356 6.5687 + 9.8664 10.2182 10.4865 10.6629 10.8837 11.3762 12.2831 13.0324 + 13.0841 13.9550 + + k = 1.3332 1.5756 0.8583 ( 2757 PWs) bands (ev): + + -48.9973 -48.9575 -25.5417 -25.3868 -25.3754 -25.2891 -25.2769 -25.2515 + -10.2286 -9.4502 -9.3040 -9.0020 3.0830 3.1783 3.3115 3.5122 + 4.8381 5.0616 5.5724 5.8258 5.8738 6.2270 6.5932 6.7732 + 9.5617 9.8962 10.7519 10.8180 11.1018 11.1047 12.2295 12.6884 + 12.8282 13.6794 + + k = 1.5150 1.7574 0.8583 ( 2771 PWs) bands (ev): + + -48.9953 -48.9583 -25.5468 -25.4214 -25.3716 -25.3040 -25.2761 -25.2418 + -10.1169 -9.3568 -9.2556 -8.9494 2.6835 3.2705 3.3310 3.5359 + 4.6641 4.9515 5.2748 5.5725 5.7743 6.3819 6.4356 6.5687 + 9.8664 10.2182 10.4865 10.6629 10.8837 11.3762 12.2831 13.0324 + 13.0841 13.9550 + + k = 1.6968 1.9392 0.8583 ( 2768 PWs) bands (ev): + + -48.9900 -48.9608 -25.5579 -25.4721 -25.3888 -25.3365 -25.2731 -25.2298 + -9.8237 -9.1447 -9.1080 -8.8472 2.4218 2.9073 3.3656 3.5257 + 4.0221 4.3018 4.8039 5.3190 5.6230 5.9583 6.4439 6.7165 + 10.1047 10.3036 10.5936 10.7352 11.0698 11.3429 12.7161 13.5187 + 13.8409 14.2486 + + k = 1.8786 2.1210 0.8583 ( 2773 PWs) bands (ev): + + -48.9830 -48.9649 -25.5646 -25.5149 -25.4088 -25.3738 -25.2629 -25.2287 + -9.4625 -9.0271 -8.8562 -8.7984 2.4928 2.6362 2.9894 3.4062 + 3.4773 3.9378 4.4371 4.4435 5.2200 6.1400 6.5207 6.8242 + 10.2603 10.3883 10.7060 10.7412 11.6259 11.6994 13.1175 13.7179 + 14.3501 14.4776 + + k = 2.0604 2.3029 0.8583 ( 2784 PWs) bands (ev): + + -48.9787 -48.9680 -25.5630 -25.5349 -25.4142 -25.3935 -25.2543 -25.2330 + -9.2418 -9.0264 -8.8063 -8.7393 2.4846 2.5631 3.1457 3.1611 + 3.4820 3.4953 3.9495 4.3120 5.3069 5.8543 6.6928 6.8915 + 10.4596 10.5533 10.6552 10.7046 11.8470 11.8897 13.3111 13.7243 + 14.4427 14.6087 + + k = 2.2423 2.4847 0.8583 ( 2773 PWs) bands (ev): + + -48.9830 -48.9649 -25.5646 -25.5149 -25.4088 -25.3738 -25.2629 -25.2287 + -9.4625 -9.0271 -8.8562 -8.7984 2.4928 2.6362 2.9894 3.4062 + 3.4773 3.9378 4.4371 4.4435 5.2200 6.1400 6.5207 6.8242 + 10.2603 10.3883 10.7060 10.7412 11.6259 11.6994 13.1175 13.7179 + 14.3501 14.4776 + + k = 1.2120 1.2120 0.9536 ( 2771 PWs) bands (ev): + + -48.9984 -48.9546 -25.5714 -25.4135 -25.3811 -25.3120 -25.2825 -25.2180 + -10.1332 -9.2641 -9.2356 -8.9021 2.7693 2.9605 3.2075 3.6153 + 4.4971 5.0704 5.3678 5.5714 5.6418 6.0328 6.4285 6.8015 + 10.0132 10.1190 10.3894 10.7345 10.8503 11.0844 12.5485 13.2792 + 13.4101 13.8994 + + k = 1.3938 1.3938 0.9536 ( 2764 PWs) bands (ev): + + -49.0027 -48.9525 -25.5700 -25.3694 -25.3669 -25.2849 -25.2828 -25.2299 + -10.3686 -9.4181 -9.3315 -8.9728 3.2124 3.2152 3.2430 3.5256 + 4.9837 5.0459 5.3288 6.0696 6.0846 6.2202 6.7005 6.7705 + 9.3154 9.8820 10.9247 10.9420 11.1968 11.2003 12.1462 12.5025 + 12.5362 13.6001 + + k = 1.5756 1.5756 0.9536 ( 2765 PWs) bands (ev): + + -49.0018 -48.9530 -25.5703 -25.3796 -25.3700 -25.2909 -25.2829 -25.2262 + -10.3194 -9.3847 -9.3114 -8.9575 3.0881 3.1735 3.2175 3.5555 + 4.8602 5.0845 5.3896 5.9338 5.9870 6.3144 6.4888 6.7478 + 9.5300 9.9326 10.7663 10.8616 11.0744 11.0977 12.2977 12.7417 + 12.7459 13.6739 + + k = 1.7574 1.7574 0.9536 ( 2766 PWs) bands (ev): + + -48.9960 -48.9559 -25.5722 -25.4341 -25.3882 -25.3255 -25.2812 -25.2155 + -10.0046 -9.1938 -9.1767 -8.8661 2.6184 2.8412 3.1961 3.6510 + 4.3090 4.8914 5.0693 5.3538 5.5520 6.0037 6.4598 6.8387 + 10.0125 10.2991 10.3882 10.7031 10.8402 11.1835 12.6601 13.4885 + 13.7545 14.0202 + + k = 1.9392 1.9392 0.9536 ( 2771 PWs) bands (ev): + + -48.9868 -48.9616 -25.5729 -25.4966 -25.4078 -25.3694 -25.2705 -25.2186 + -9.5511 -9.0397 -8.9361 -8.7617 2.3697 2.5910 3.0933 3.6252 + 3.9541 3.9659 4.2783 4.3547 5.2988 6.2586 6.4284 6.8894 + 10.1702 10.3901 10.6123 10.7374 11.4563 11.6575 13.0188 13.7937 + 14.2817 14.4824 + + k = 2.1210 2.1210 0.9536 ( 2787 PWs) bands (ev): + + -48.9764 -48.9699 -25.5627 -25.5441 -25.4128 -25.4029 -25.2503 -25.2354 + -9.1581 -9.0224 -8.7719 -8.7283 2.5792 2.6814 2.9134 3.0140 + 3.3339 3.3530 4.1195 4.2712 5.2454 5.5920 6.8262 6.9415 + 10.4480 10.5696 10.6965 10.7940 11.9408 11.9796 13.4590 13.7082 + 14.4437 14.5827 + + k = 2.3029 2.3029 0.9536 ( 2784 PWs) bands (ev): + + -48.9799 -48.9668 -25.5681 -25.5308 -25.4135 -25.3939 -25.2577 -25.2287 + -9.2694 -9.0018 -8.8141 -8.7273 2.4562 2.6065 2.9898 3.2267 + 3.4958 3.5384 4.0559 4.3067 5.1844 5.8201 6.7186 6.9480 + 10.3644 10.6014 10.6015 10.7954 11.8314 11.9138 13.3091 13.7805 + 14.3797 14.6118 + + k = 2.4847 2.4847 0.9536 ( 2772 PWs) bands (ev): + + -48.9902 -48.9594 -25.5733 -25.4766 -25.4022 -25.3551 -25.2753 -25.2158 + -9.7061 -9.0845 -9.0130 -8.7926 2.4082 2.6455 3.1403 3.6947 + 4.0290 4.2783 4.5088 4.6407 5.4001 6.2647 6.4076 6.8570 + 10.0796 10.3175 10.5987 10.6989 11.2157 11.4940 12.8901 13.7396 + 14.2177 14.3065 + + Writing all to output data dir ./out/TiO2.save/ : + XML data file, pseudopotentials, collected wavefunctions + + init_run : 0.72s CPU 0.79s WALL ( 1 calls) + electrons : 55.49s CPU 57.69s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.02s CPU 0.03s WALL ( 72 calls) + wfcinit:wfcr : 2.56s CPU 2.67s WALL ( 72 calls) + potinit : 0.25s CPU 0.28s WALL ( 1 calls) + hinit0 : 0.43s CPU 0.44s WALL ( 1 calls) + + Called by electrons: + c_bands : 55.49s CPU 57.68s WALL ( 1 calls) + v_of_rho : 0.06s CPU 0.09s WALL ( 1 calls) + v_h : 0.00s CPU 0.01s WALL ( 1 calls) + v_xc : 0.06s CPU 0.09s WALL ( 1 calls) + newd : 0.02s CPU 0.04s WALL ( 1 calls) + PAW_pot : 0.03s CPU 0.03s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.04s CPU 0.04s WALL ( 72 calls) + cegterg : 50.99s CPU 53.01s WALL ( 144 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 2.79s CPU 2.84s WALL ( 2058 calls) + cegterg:over : 1.59s CPU 1.64s WALL ( 1986 calls) + cegterg:upda : 0.89s CPU 0.90s WALL ( 1986 calls) + cegterg:last : 2.02s CPU 2.03s WALL ( 1305 calls) + h_psi : 44.81s CPU 46.78s WALL ( 2202 calls) + s_psi : 0.70s CPU 0.72s WALL ( 2202 calls) + g_psi : 0.21s CPU 0.21s WALL ( 1986 calls) + + Called by h_psi: + h_psi:calbec : 1.10s CPU 1.14s WALL ( 2202 calls) + vloc_psi : 42.81s CPU 44.70s WALL ( 2202 calls) + add_vuspsi : 0.78s CPU 0.81s WALL ( 2202 calls) + + General routines + calbec : 1.09s CPU 1.14s WALL ( 2202 calls) + fft : 0.26s CPU 0.27s WALL ( 13 calls) + ffts : 0.15s CPU 0.15s WALL ( 1 calls) + fftw : 34.31s CPU 35.82s WALL ( 96150 calls) + interpolate : 0.15s CPU 0.15s WALL ( 1 calls) + davcio : 0.04s CPU 0.05s WALL ( 144 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.03s CPU 0.03s WALL ( 1 calls) + + PWSCF : 56.80s CPU 1m 1.33s WALL + + + This run was terminated on: 16:16:34 13May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/datasets/TiO2/outputs/p2w.out b/datasets/TiO2/outputs/p2w.out new file mode 100644 index 0000000000000000000000000000000000000000..960a7f007857d106a7c6a7919ab872ad18772141 --- /dev/null +++ b/datasets/TiO2/outputs/p2w.out @@ -0,0 +1,209 @@ + + Program PW2WANNIER v.7.4 starts on 13May2025 at 16:16:35 + Git branch: HEAD + Last git commit: a546703a761ccaf2e961f281526947e5269d4e69 + Last git commit date: Mon Oct 21 12:38:43 2024 +0000 + Last git commit subject: Merge branch 'master-qe-v7.4' into 'master' + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + K-points division: npool = 4 + R & G space division: proc/nbgrp/npool/nimage = 2 + 8524 MiB available memory on the printing compute node when the environment starts + + + Reading nscf_save data + + Reading xml data from directory: + + ./out/TiO2.save/ + file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1466 731 312 31346 11078 3145 + Max 1467 732 313 31347 11079 3146 + Sum 2933 1463 625 62693 22157 6291 + + Using Slab Decomposition + + + Check: negative core charge= -0.000006 + + negative rho (up, down): 2.100E-03 0.000E+00 + Reading collected, re-writing distributed wavefunctions + + Spin CASE ( default = unpolarized ) + + Wannier mode is: standalone + + ----------------- + *** Reading nnkp + ----------------- + + Checking info from wannier.nnkp file + + - Real lattice is ok + - Reciprocal lattice is ok + - K-points are ok + - Number of wannier functions is ok ( 26) + - All guiding functions are given + + Projections: + + Reading data about k-point neighbours + + All neighbours are found + + Opening pp-files + + + ------------------------------------- + *** Compute A with atomic projectors + ------------------------------------- + + Use atomic projectors from UPF + + (read from pseudopotential files): + + state # 1: atom 1 (Ti ), wfc 1 (l=0 m= 1) + state # 2: atom 1 (Ti ), wfc 2 (l=1 m= 1) + state # 3: atom 1 (Ti ), wfc 2 (l=1 m= 2) + state # 4: atom 1 (Ti ), wfc 2 (l=1 m= 3) + state # 5: atom 1 (Ti ), wfc 3 (l=0 m= 1) + state # 6: atom 1 (Ti ), wfc 4 (l=2 m= 1) + state # 7: atom 1 (Ti ), wfc 4 (l=2 m= 2) + state # 8: atom 1 (Ti ), wfc 4 (l=2 m= 3) + state # 9: atom 1 (Ti ), wfc 4 (l=2 m= 4) + state # 10: atom 1 (Ti ), wfc 4 (l=2 m= 5) + state # 11: atom 2 (Ti ), wfc 1 (l=0 m= 1) + state # 12: atom 2 (Ti ), wfc 2 (l=1 m= 1) + state # 13: atom 2 (Ti ), wfc 2 (l=1 m= 2) + state # 14: atom 2 (Ti ), wfc 2 (l=1 m= 3) + state # 15: atom 2 (Ti ), wfc 3 (l=0 m= 1) + state # 16: atom 2 (Ti ), wfc 4 (l=2 m= 1) + state # 17: atom 2 (Ti ), wfc 4 (l=2 m= 2) + state # 18: atom 2 (Ti ), wfc 4 (l=2 m= 3) + state # 19: atom 2 (Ti ), wfc 4 (l=2 m= 4) + state # 20: atom 2 (Ti ), wfc 4 (l=2 m= 5) + state # 21: atom 3 (O ), wfc 1 (l=0 m= 1) + state # 22: atom 3 (O ), wfc 2 (l=1 m= 1) + state # 23: atom 3 (O ), wfc 2 (l=1 m= 2) + state # 24: atom 3 (O ), wfc 2 (l=1 m= 3) + state # 25: atom 4 (O ), wfc 1 (l=0 m= 1) + state # 26: atom 4 (O ), wfc 2 (l=1 m= 1) + state # 27: atom 4 (O ), wfc 2 (l=1 m= 2) + state # 28: atom 4 (O ), wfc 2 (l=1 m= 3) + state # 29: atom 5 (O ), wfc 1 (l=0 m= 1) + state # 30: atom 5 (O ), wfc 2 (l=1 m= 1) + state # 31: atom 5 (O ), wfc 2 (l=1 m= 2) + state # 32: atom 5 (O ), wfc 2 (l=1 m= 3) + state # 33: atom 6 (O ), wfc 1 (l=0 m= 1) + state # 34: atom 6 (O ), wfc 2 (l=1 m= 1) + state # 35: atom 6 (O ), wfc 2 (l=1 m= 2) + state # 36: atom 6 (O ), wfc 2 (l=1 m= 3) + + excluded projectors: + 1 2 3 4 5 11 12 13 14 15 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Problem Sizes + n_proj = 26 + natomwfc = 36 + num_bands = 26 + nbnd = 34 + nkstot = 288 + npwx = 1406 + nkb = 68 + + Number of local k points = 72 + 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 17 18 19 20 + 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 + 41 42 43 44 45 46 47 48 49 50 + 51 52 53 54 55 56 57 58 59 60 + 61 62 63 64 65 66 67 68 69 70 + 71 72 + + + AMN calculated + + --------------- + *** Compute M + --------------- + + Number of local k points = 72 + 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 17 18 19 20 + 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 + 41 42 43 44 45 46 47 48 49 50 + 51 52 53 54 55 56 57 58 59 60 + 61 62 63 64 65 66 67 68 69 70 + 71 72 + MMN calculated + + ----------------------------------- + *** Orbital terms are not computed + ----------------------------------- + + ----------------------------------- + *** SHC terms are not computed + ----------------------------------- + + ---------------- + *** Write bands + ---------------- + + + ----------------------------- + *** Plot info is not printed + ----------------------------- + + ----------------------------- + *** Parity info is not printed + ----------------------------- + + ------------ + *** Stop pp + ------------ + + + init_pw2wan : 0.93s CPU 1.01s WALL ( 1 calls) + compute_amn : 0.21s CPU 0.38s WALL ( 1 calls) + compute_mmn : 11.18s CPU 11.83s WALL ( 1 calls) + + Internal routines: + compute_u_kb : 9.16s CPU 9.65s WALL ( 720 calls) + + PW2WANNIER : 12.32s CPU 13.23s WALL + + + This run was terminated on: 16:16:49 13May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= + diff --git a/datasets/TiO2/outputs/p2w_cubic.out b/datasets/TiO2/outputs/p2w_cubic.out new file mode 100644 index 0000000000000000000000000000000000000000..c33e6854164c3b1bd89fe0e23b7dffc5d762c890 --- /dev/null +++ b/datasets/TiO2/outputs/p2w_cubic.out @@ -0,0 +1,137 @@ + + Program PW2WANNIER v.7.4 starts on 13May2025 at 16:18:57 + Git branch: HEAD + Last git commit: a546703a761ccaf2e961f281526947e5269d4e69 + Last git commit date: Mon Oct 21 12:38:43 2024 +0000 + Last git commit subject: Merge branch 'master-qe-v7.4' into 'master' + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + K-points division: npool = 4 + R & G space division: proc/nbgrp/npool/nimage = 2 + 9261 MiB available memory on the printing compute node when the environment starts + + + Reading nscf_save data + + Reading xml data from directory: + + ./out/TiO2.save/ + file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1466 731 312 31346 11078 3145 + Max 1467 732 313 31347 11079 3146 + Sum 2933 1463 625 62693 22157 6291 + + Using Slab Decomposition + + + Check: negative core charge= -0.000006 + + negative rho (up, down): 2.100E-03 0.000E+00 + Reading collected, re-writing distributed wavefunctions + + Spin CASE ( default = unpolarized ) + + Wannier mode is: standalone + + ----------------- + *** Reading nnkp + ----------------- + + Checking info from wannier.nnkp file + + - Real lattice is ok + - Reciprocal lattice is ok + - K-points are ok + - Number of wannier functions is ok ( 0) + - All guiding functions are given + + Projections: + + Reading data about k-point neighbours + + All neighbours are found + + Opening pp-files + + + ----------------------------- + *** A matrix is not computed + ----------------------------- + + --------------- + *** Compute M + --------------- + + Number of local k points = 72 + 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 17 18 19 20 + 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 + 41 42 43 44 45 46 47 48 49 50 + 51 52 53 54 55 56 57 58 59 60 + 61 62 63 64 65 66 67 68 69 70 + 71 72 + MMN calculated + + ----------------------------------- + *** Orbital terms are not computed + ----------------------------------- + + ----------------------------------- + *** SHC terms are not computed + ----------------------------------- + + -------------------------- + *** Bands are not written + -------------------------- + + ----------------------------- + *** Plot info is not printed + ----------------------------- + + ----------------------------- + *** Parity info is not printed + ----------------------------- + + ------------ + *** Stop pp + ------------ + + + init_pw2wan : 0.89s CPU 0.99s WALL ( 1 calls) + compute_mmn : 5.25s CPU 5.54s WALL ( 1 calls) + + Internal routines: + compute_u_kb : 3.88s CPU 4.10s WALL ( 432 calls) + + PW2WANNIER : 6.14s CPU 6.53s WALL + + + This run was terminated on: 16:19: 4 13May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= + diff --git a/datasets/TiO2/outputs/qe_bands.xml b/datasets/TiO2/outputs/qe_bands.xml new file mode 100644 index 0000000000000000000000000000000000000000..5f99ac74fe85dfc3104b1c3cdd35042f38fd6c55 --- /dev/null +++ b/datasets/TiO2/outputs/qe_bands.xml @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:567eef11cb8aaa2082dcc6f2587e01095792e8c99108f51b17da7576c8f54976 +size 2320778 diff --git a/datasets/TiO2/outputs/scf.out b/datasets/TiO2/outputs/scf.out new file mode 100644 index 0000000000000000000000000000000000000000..42c479d6b2a97132dfd1bc197b3c8431fbb74c95 --- /dev/null +++ b/datasets/TiO2/outputs/scf.out @@ -0,0 +1,2072 @@ + + Program PWSCF v.7.4 starts on 12May2025 at 15:17: 3 + Git branch: HEAD + Last git commit: a546703a761ccaf2e961f281526947e5269d4e69 + Last git commit date: Mon Oct 21 12:38:43 2024 +0000 + Last git commit subject: Merge branch 'master-qe-v7.4' into 'master' + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 11318 MiB available memory on the printing compute node when the environment starts + + Reading input from scf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 4 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1466 731 254 31346 11078 2304 + Max 1467 732 255 31347 11079 2305 + Sum 2933 1463 509 62693 22157 4609 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 10.3962 a.u. + unit-cell volume = 464.1772 (a.u.)^3 + number of atoms/cell = 6 + number of atomic types = 2 + number of electrons = 48.00 + number of Kohn-Sham states= 29 + kinetic-energy cutoff = 50.0000 Ry + charge density cutoff = 400.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PSX PSC + ( 1 4 10 8 0 0 0) + + celldm(1)= 10.396236 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.343777 0.343777 0.873862 ) + a(2) = ( 0.343777 -0.343777 0.873862 ) + a(3) = ( 0.343777 0.343777 -0.873862 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.000000 1.454433 0.572173 ) + b(2) = ( 1.454433 0.000000 0.572173 ) + b(3) = ( 1.454433 1.454433 0.000000 ) + + + PseudoPot. # 1 for Ti read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/ti_pbesol_v1.4.uspp.F.UPF + MD5 check sum: 193cf2c0c3c6a4da613d69453fa7e3e9 + Pseudo is Ultrasoft + core correction, Zval = 12.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 851 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 + 1.000 1.000 + + PseudoPot. # 2 for O read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/O.pbesol-n-kjpaw_psl.0.1.UPF + MD5 check sum: 81d73d1479e654e5638b0319f0d6c2c7 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Ti 12.00 47.86700 Ti( 1.00) + O 6.00 15.99900 O ( 1.00) + + 16 Sym. Ops., with inversion, found ( 8 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 0 ) + ( 1 0 0 ) + ( -1 -1 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 0 1 ) f =( 0.2500000 ) + ( -1 -1 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( 0.5000000 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 -1 -1 ) f =( 0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 1 0 ) ( 0.5000000 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 0 ) + ( 0 -1 0 ) + ( 1 1 1 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) + ( -1 0 0 ) + ( 0 0 -1 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 1 1 1 ) f =( 0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( 0.5000000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 0 0 -1 ) f =( 0.2500000 ) + ( 1 1 1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( 0.5000000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 9 inversion + + cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( 0.5000000 ) + + cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(10) = ( 0 -1 0 ) f =( 0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 1 1 1 ) ( 0.5000000 ) + + cart. s(10) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 -1 ) + ( 1 1 1 ) + ( -1 0 0 ) + + cart. s(11) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(12) = ( 1 1 1 ) + ( 0 0 -1 ) + ( 0 -1 0 ) + + cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(13) = ( 1 0 0 ) f =( 0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 -1 -1 ) ( 0.5000000 ) + + cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(14) = ( 0 1 0 ) f =( 0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 0 0 1 ) ( 0.5000000 ) + + cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(15) = ( -1 -1 -1 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(16) = ( 0 0 1 ) + ( -1 -1 -1 ) + ( 0 1 0 ) + + cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Ti tau( 1) = ( 0.3437765 0.3437765 0.8738623 ) + 2 Ti tau( 2) = ( 0.0000000 0.3437765 0.4369312 ) + 3 O tau( 3) = ( 0.0000000 0.3437765 0.7989760 ) + 4 O tau( 4) = ( 0.0000000 0.0000000 0.3620449 ) + 5 O tau( 5) = ( 0.0000000 0.3437765 0.0748863 ) + 6 O tau( 6) = ( 0.0000000 0.0000000 1.3856798 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Ti tau( 1) = ( 1.0000000 1.0000000 1.0000000 ) + 2 Ti tau( 2) = ( 0.7500000 0.2500000 0.5000000 ) + 3 O tau( 3) = ( 0.9571521 0.4571521 0.5000000 ) + 4 O tau( 4) = ( 0.2071521 0.2071521 0.0000000 ) + 5 O tau( 5) = ( 0.5428479 0.0428479 0.5000000 ) + 6 O tau( 6) = ( 0.7928479 0.7928479 0.0000000 ) + + number of k points= 81 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 + k( 2) = ( 0.1818041 0.1818041 0.0000000), wk = 0.0138889 + k( 3) = ( 0.3636083 0.3636083 0.0000000), wk = 0.0138889 + k( 4) = ( 0.5454124 0.5454124 0.0000000), wk = 0.0138889 + k( 5) = ( -0.7272166 -0.7272166 0.0000000), wk = 0.0138889 + k( 6) = ( 0.2424055 0.0000000 0.0953621), wk = 0.0277778 + k( 7) = ( 0.4242097 0.1818041 0.0953621), wk = 0.0277778 + k( 8) = ( 0.6060138 0.3636083 0.0953621), wk = 0.0277778 + k( 9) = ( 0.7878180 0.5454124 0.0953621), wk = 0.0277778 + k( 10) = ( -0.4848111 -0.7272166 0.0953621), wk = 0.0555556 + k( 11) = ( -0.3030069 -0.5454124 0.0953621), wk = 0.0277778 + k( 12) = ( -0.1212028 -0.3636083 0.0953621), wk = 0.0277778 + k( 13) = ( 0.0606014 -0.1818041 0.0953621), wk = 0.0277778 + k( 14) = ( 0.4848111 0.0000000 0.1907242), wk = 0.0277778 + k( 15) = ( 0.6666152 0.1818041 0.1907242), wk = 0.0277778 + k( 16) = ( 0.8484193 0.3636083 0.1907242), wk = 0.0277778 + k( 17) = ( 1.0302235 0.5454124 0.1907242), wk = 0.0277778 + k( 18) = ( -0.2424055 -0.7272166 0.1907242), wk = 0.0555556 + k( 19) = ( -0.0606014 -0.5454124 0.1907242), wk = 0.0277778 + k( 20) = ( 0.1212028 -0.3636083 0.1907242), wk = 0.0277778 + k( 21) = ( 0.3030069 -0.1818041 0.1907242), wk = 0.0277778 + k( 22) = ( -0.7272166 0.0000000 -0.2860863), wk = 0.0277778 + k( 23) = ( -0.5454124 0.1818041 -0.2860863), wk = 0.0555556 + k( 24) = ( -0.3636083 0.3636083 -0.2860863), wk = 0.0277778 + k( 25) = ( 0.2424055 0.2424055 0.1907242), wk = 0.0138889 + k( 26) = ( 0.4242097 0.4242097 0.1907242), wk = 0.0138889 + k( 27) = ( 0.6060138 0.6060138 0.1907242), wk = 0.0138889 + k( 28) = ( 0.7878180 0.7878180 0.1907242), wk = 0.0138889 + k( 29) = ( -0.4848111 -0.4848111 0.1907242), wk = 0.0138889 + k( 30) = ( -0.3030069 -0.3030069 0.1907242), wk = 0.0138889 + k( 31) = ( -0.1212028 -0.1212028 0.1907242), wk = 0.0138889 + k( 32) = ( 0.0606014 0.0606014 0.1907242), wk = 0.0138889 + k( 33) = ( 0.4848111 0.2424055 0.2860863), wk = 0.0555556 + k( 34) = ( 0.6666152 0.4242097 0.2860863), wk = 0.0555556 + k( 35) = ( 0.8484193 0.6060138 0.2860863), wk = 0.0277778 + k( 36) = ( -0.0606014 -0.3030069 0.2860863), wk = 0.0555556 + k( 37) = ( 0.1212028 -0.1212028 0.2860863), wk = 0.0277778 + k( 38) = ( -0.5454124 0.4242097 -0.1907242), wk = 0.0277778 + k( 39) = ( -0.3636083 0.6060138 -0.1907242), wk = 0.0277778 + k( 40) = ( -0.1818041 0.7878180 -0.1907242), wk = 0.0277778 + k( 41) = ( -1.4544332 -0.4848111 -0.1907242), wk = 0.0277778 + k( 42) = ( -1.2726290 -0.3030069 -0.1907242), wk = 0.0277778 + k( 43) = ( -1.0908249 -0.1212028 -0.1907242), wk = 0.0277778 + k( 44) = ( -0.9090207 0.0606014 -0.1907242), wk = 0.0277778 + k( 45) = ( -0.4848111 0.2424055 -0.0953621), wk = 0.0277778 + k( 46) = ( -0.3030069 0.4242097 -0.0953621), wk = 0.0277778 + k( 47) = ( -0.1212028 0.6060138 -0.0953621), wk = 0.0277778 + k( 48) = ( 0.0606014 0.7878180 -0.0953621), wk = 0.0277778 + k( 49) = ( -1.2120276 -0.4848111 -0.0953621), wk = 0.0277778 + k( 50) = ( -1.0302235 -0.3030069 -0.0953621), wk = 0.0277778 + k( 51) = ( -0.8484193 -0.1212028 -0.0953621), wk = 0.0277778 + k( 52) = ( -0.6666152 0.0606014 -0.0953621), wk = 0.0277778 + k( 53) = ( -0.2424055 0.2424055 0.0000000), wk = 0.0138889 + k( 54) = ( -0.0606014 0.4242097 0.0000000), wk = 0.0277778 + k( 55) = ( 0.1212028 0.6060138 0.0000000), wk = 0.0277778 + k( 56) = ( 0.3030069 0.7878180 0.0000000), wk = 0.0277778 + k( 57) = ( -0.9696221 -0.4848111 0.0000000), wk = 0.0138889 + k( 58) = ( 0.4848111 0.4848111 0.3814483), wk = 0.0138889 + k( 59) = ( 0.6666152 0.6666152 0.3814483), wk = 0.0138889 + k( 60) = ( 0.8484193 0.8484193 0.3814483), wk = 0.0138889 + k( 61) = ( 1.0302235 1.0302235 0.3814483), wk = 0.0138889 + k( 62) = ( -0.2424055 -0.2424055 0.3814483), wk = 0.0138889 + k( 63) = ( -0.0606014 -0.0606014 0.3814483), wk = 0.0138889 + k( 64) = ( 0.1212028 0.1212028 0.3814483), wk = 0.0138889 + k( 65) = ( 0.3030069 0.3030069 0.3814483), wk = 0.0138889 + k( 66) = ( -0.5454124 0.6666152 -0.0953621), wk = 0.0277778 + k( 67) = ( -0.3636083 0.8484193 -0.0953621), wk = 0.0277778 + k( 68) = ( -0.1818041 1.0302235 -0.0953621), wk = 0.0277778 + k( 69) = ( -1.4544332 -0.2424055 -0.0953621), wk = 0.0277778 + k( 70) = ( -1.2726290 -0.0606014 -0.0953621), wk = 0.0277778 + k( 71) = ( -1.0908249 0.1212028 -0.0953621), wk = 0.0277778 + k( 72) = ( -0.9090207 0.3030069 -0.0953621), wk = 0.0277778 + k( 73) = ( -0.4848111 0.4848111 -0.0000000), wk = 0.0138889 + k( 74) = ( -0.3030069 0.6666152 -0.0000000), wk = 0.0277778 + k( 75) = ( -0.1212028 0.8484193 -0.0000000), wk = 0.0277778 + k( 76) = ( 0.0606014 1.0302235 -0.0000000), wk = 0.0277778 + k( 77) = ( -1.2120276 -0.2424055 -0.0000000), wk = 0.0138889 + k( 78) = ( -0.5454124 -0.5454124 -0.5721725), wk = 0.0138889 + k( 79) = ( -0.3636083 -0.3636083 -0.5721725), wk = 0.0138889 + k( 80) = ( -0.1818041 -0.1818041 -0.5721725), wk = 0.0138889 + k( 81) = ( -1.4544332 -1.4544332 -0.5721725), wk = 0.0069444 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 + k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0138889 + k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 + k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0138889 + k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 + k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 + k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0277778 + k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 + k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0277778 + k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 + k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0277778 + k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0277778 + k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0277778 + k( 14) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 + k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0277778 + k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 + k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0277778 + k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 + k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0277778 + k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0277778 + k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0277778 + k( 22) = ( -0.0000000 -0.5000000 0.0000000), wk = 0.0277778 + k( 23) = ( -0.0000000 -0.5000000 0.1250000), wk = 0.0555556 + k( 24) = ( -0.0000000 -0.5000000 0.2500000), wk = 0.0277778 + k( 25) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 + k( 26) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0138889 + k( 27) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 + k( 28) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0138889 + k( 29) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 + k( 30) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0138889 + k( 31) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 + k( 32) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0138889 + k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 + k( 34) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0555556 + k( 35) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 + k( 36) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0555556 + k( 37) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0277778 + k( 38) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0277778 + k( 39) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 + k( 40) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0277778 + k( 41) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 + k( 42) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0277778 + k( 43) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0277778 + k( 44) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0277778 + k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0277778 + k( 46) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0277778 + k( 47) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 + k( 48) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0277778 + k( 49) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0277778 + k( 50) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0277778 + k( 51) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0277778 + k( 52) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0277778 + k( 53) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 + k( 54) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0277778 + k( 55) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 + k( 56) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0277778 + k( 57) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 + k( 58) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 + k( 59) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0138889 + k( 60) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 + k( 61) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0138889 + k( 62) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 + k( 63) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0138889 + k( 64) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 + k( 65) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0138889 + k( 66) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0277778 + k( 67) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 + k( 68) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0277778 + k( 69) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 + k( 70) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0277778 + k( 71) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0277778 + k( 72) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0277778 + k( 73) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 + k( 74) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0277778 + k( 75) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 + k( 76) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0277778 + k( 77) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 + k( 78) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0138889 + k( 79) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 + k( 80) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0138889 + k( 81) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 + + Dense grid: 62693 G-vectors FFT dimensions: ( 72, 72, 72) + + Smooth grid: 22157 G-vectors FFT dimensions: ( 48, 48, 48) + + Dynamical RAM for wfc: 0.61 MB + + Dynamical RAM for wfc (w. buffer): 13.48 MB + + Dynamical RAM for str. fact: 0.96 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 1.44 MB + + Dynamical RAM for qrad: 3.21 MB + + Dynamical RAM for rho,v,vnew: 5.71 MB + + Dynamical RAM for rhoin: 1.90 MB + + Dynamical RAM for rho*nmix: 7.65 MB + + Dynamical RAM for G-vectors: 1.88 MB + + Dynamical RAM for h,s,v(r/c): 0.15 MB + + Dynamical RAM for : 0.03 MB + + Dynamical RAM for psi: 1.23 MB + + Dynamical RAM for hpsi: 1.23 MB + + Dynamical RAM for spsi: 1.23 MB + + Dynamical RAM for wfcinit/wfcrot: 1.25 MB + + Dynamical RAM for addusdens: 23.08 MB + + Dynamical RAM for addusforce: 23.69 MB + + Dynamical RAM for addusstress: 24.21 MB + + Estimated static dynamical RAM per process > 37.13 MB + + Estimated max dynamical RAM per process > 68.99 MB + + Estimated total dynamical RAM > 506.03 MB + + Check: negative core charge= -0.000006 + + Initial potential from superposition of free atoms + + starting charge 45.9999, renormalised to 48.0000 + + negative rho (up, down): 2.186E-03 0.000E+00 + Starting wfcs are 36 randomized atomic wfcs + Checking if some PAW data can be deallocated... + PAW data deallocated on 4 nodes for type: 2 + + total cpu time spent up to now is 1.9 secs + + per-process dynamical memory: 48.7 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 85 MiB given to the printing process from OS + 47 MiB allocation reported by mallinfo(arena+hblkhd) + 10968 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + negative rho (up, down): 3.243E-03 0.000E+00 + + total cpu time spent up to now is 4.0 secs + + total energy = -403.33184222 Ry + estimated scf accuracy < 1.18020339 Ry + + iteration # 2 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 106 MiB given to the printing process from OS + 77 MiB allocation reported by mallinfo(arena+hblkhd) + 10747 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.46E-03, avg # of iterations = 4.1 + Minimization algorithm failed to find Fermi energy: reverting to bisection + Possible cause: smearing is larger than the electronic band-gap. + + negative rho (up, down): 2.396E-03 0.000E+00 + + total cpu time spent up to now is 6.7 secs + + total energy = -403.58320262 Ry + estimated scf accuracy < 0.90193339 Ry + + iteration # 3 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 107 MiB given to the printing process from OS + 77 MiB allocation reported by mallinfo(arena+hblkhd) + 10744 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.88E-03, avg # of iterations = 2.1 + + negative rho (up, down): 2.093E-03 0.000E+00 + + total cpu time spent up to now is 8.7 secs + + total energy = -403.72729997 Ry + estimated scf accuracy < 0.02292435 Ry + + iteration # 4 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 107 MiB given to the printing process from OS + 78 MiB allocation reported by mallinfo(arena+hblkhd) + 10743 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.78E-05, avg # of iterations = 5.1 + + negative rho (up, down): 2.135E-03 0.000E+00 + + total cpu time spent up to now is 11.8 secs + + total energy = -403.73887825 Ry + estimated scf accuracy < 0.04680015 Ry + + iteration # 5 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 108 MiB given to the printing process from OS + 78 MiB allocation reported by mallinfo(arena+hblkhd) + 10742 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.78E-05, avg # of iterations = 2.1 + + negative rho (up, down): 2.158E-03 0.000E+00 + + total cpu time spent up to now is 13.9 secs + + total energy = -403.73895712 Ry + estimated scf accuracy < 0.00740659 Ry + + iteration # 6 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 108 MiB given to the printing process from OS + 78 MiB allocation reported by mallinfo(arena+hblkhd) + 10741 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.54E-05, avg # of iterations = 4.5 + + negative rho (up, down): 2.106E-03 0.000E+00 + + total cpu time spent up to now is 16.6 secs + + total energy = -403.74165619 Ry + estimated scf accuracy < 0.00396949 Ry + + iteration # 7 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 108 MiB given to the printing process from OS + 79 MiB allocation reported by mallinfo(arena+hblkhd) + 10740 MiB available memory on the node where the printing process lives +------------------ + ethr = 8.27E-06, avg # of iterations = 1.6 + + negative rho (up, down): 2.103E-03 0.000E+00 + + total cpu time spent up to now is 18.5 secs + + total energy = -403.74176718 Ry + estimated scf accuracy < 0.00065386 Ry + + iteration # 8 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 109 MiB given to the printing process from OS + 79 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.36E-06, avg # of iterations = 4.6 + + negative rho (up, down): 2.099E-03 0.000E+00 + + total cpu time spent up to now is 21.1 secs + + total energy = -403.74196855 Ry + estimated scf accuracy < 0.00001433 Ry + + iteration # 9 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 109 MiB given to the printing process from OS + 79 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.99E-08, avg # of iterations = 1.9 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 23.1 secs + + total energy = -403.74196363 Ry + estimated scf accuracy < 0.00002295 Ry + + iteration # 10 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.99E-08, avg # of iterations = 1.5 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 25.0 secs + + total energy = -403.74196379 Ry + estimated scf accuracy < 0.00000402 Ry + + iteration # 11 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 8.37E-09, avg # of iterations = 3.5 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 27.3 secs + + total energy = -403.74196499 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 12 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10737 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.86E-10, avg # of iterations = 2.3 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 29.4 secs + + total energy = -403.74196500 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 13 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10736 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.07E-10, avg # of iterations = 3.5 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 31.6 secs + + total energy = -403.74196501 Ry + estimated scf accuracy < 2.8E-10 Ry + + iteration # 14 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10742 MiB available memory on the node where the printing process lives +------------------ + ethr = 5.78E-13, avg # of iterations = 5.0 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 34.7 secs + + total energy = -403.74196501 Ry + estimated scf accuracy < 1.8E-10 Ry + + iteration # 15 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10741 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.76E-13, avg # of iterations = 2.0 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 36.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9484 -25.5953 -25.3588 -25.3588 -25.2897 -25.2897 -25.2043 + -10.4640 -9.4159 -9.3014 -8.9376 3.1336 3.2452 3.2452 3.6288 + 5.0262 5.0262 5.0861 6.3077 6.3077 6.3098 6.6428 6.6428 + 9.1874 9.9136 11.1089 11.1089 11.1295 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1818 0.1818 0.0000 ( 2781 PWs) bands (ev): + + -49.0039 -48.9500 -25.5935 -25.3862 -25.3685 -25.3056 -25.2900 -25.2001 + -10.3139 -9.3255 -9.2379 -8.8957 2.9429 3.0780 3.1050 3.6514 + 4.7315 5.1447 5.2349 5.9475 5.9848 5.9890 6.3759 6.8113 + 9.8111 9.9947 10.5419 10.8588 10.8830 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3636 0.3636 0.0000 ( 2777 PWs) bands (ev): + + -48.9960 -48.9547 -25.5888 -25.4465 -25.3906 -25.3443 -25.2857 -25.2009 + -9.9196 -9.1217 -9.0735 -8.7992 2.4904 2.7693 3.0052 3.8308 + 4.2334 4.5839 4.7035 5.1000 5.3086 6.1153 6.5022 6.8739 + 10.0255 10.2037 10.5973 10.7986 10.8512 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5454 0.5454 0.0000 ( 2790 PWs) bands (ev): + + -48.9849 -48.9626 -25.5790 -25.5089 -25.4092 -25.3851 -25.2692 -25.2164 + -9.4375 -8.9791 -8.8787 -8.7228 2.3555 2.6380 2.8478 3.5847 + 3.7430 3.8143 4.2792 4.3118 4.9211 5.8992 6.6723 7.0614 + 10.1629 10.5296 10.5323 10.9092 11.6351 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7272-0.7272 0.0000 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6416 2.6416 2.8942 2.8942 + 3.3043 3.3043 4.4558 4.4558 5.0348 5.0348 7.0468 7.0468 + 10.3871 10.3871 10.8770 10.8770 11.9936 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2424 0.0000 0.0954 ( 2766 PWs) bands (ev): + + -49.0034 -48.9508 -25.5879 -25.3920 -25.3612 -25.3034 -25.2857 -25.2072 + -10.3197 -9.3417 -9.2563 -8.9084 2.8578 3.1385 3.2697 3.6139 + 4.8823 4.9842 5.2414 5.7517 6.0913 6.3194 6.3568 6.6535 + 9.7548 10.0307 10.5567 10.7717 11.0360 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4242 0.1818 0.0954 ( 2780 PWs) bands (ev): + + -48.9975 -48.9542 -25.5858 -25.4397 -25.3751 -25.3307 -25.2837 -25.2064 + -10.0448 -9.1993 -9.1137 -8.8311 2.5135 3.0558 3.0896 3.6692 + 4.2566 4.6883 5.1250 5.2990 5.6745 5.9661 6.4091 6.7013 + 10.0894 10.3162 10.5410 10.7707 10.8276 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6060 0.3636 0.0954 ( 2768 PWs) bands (ev): + + -48.9881 -48.9607 -25.5785 -25.4909 -25.3997 -25.3667 -25.2741 -25.2155 + -9.6341 -9.0350 -8.9175 -8.7833 2.4644 2.7180 2.9266 3.3925 + 3.9064 4.1491 4.4441 4.8438 5.0197 6.2042 6.4344 6.8527 + 10.1375 10.3242 10.6449 10.8506 11.3995 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7878 0.5454 0.0954 ( 2793 PWs) bands (ev): + + -48.9775 -48.9694 -25.5590 -25.5349 -25.4097 -25.3958 -25.2533 -25.2356 + -9.2399 -9.0462 -8.7948 -8.7731 2.4451 2.5647 3.0396 3.2080 + 3.4425 3.7502 4.0936 4.4764 5.0309 5.5901 6.8645 7.0105 + 10.3211 10.4294 10.7160 10.8489 11.8143 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4848-0.7272 0.0954 ( 2786 PWs) bands (ev): + + -48.9809 -48.9663 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5833 4.0238 4.1223 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3030-0.5454 0.0954 ( 2772 PWs) bands (ev): + + -48.9915 -48.9582 -25.5819 -25.4742 -25.3921 -25.3545 -25.2787 -25.2110 + -9.7776 -9.0827 -8.9821 -8.7908 2.4490 2.8019 3.0023 3.5606 + 3.9481 4.3569 4.5201 5.1058 5.2354 6.1636 6.4113 6.7670 + 10.1045 10.2986 10.6351 10.8172 11.1913 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1212-0.3636 0.0954 ( 2772 PWs) bands (ev): + + -48.9999 -48.9527 -25.5868 -25.4226 -25.3680 -25.3202 -25.2846 -25.2060 + -10.1578 -9.2557 -9.1718 -8.8586 2.6028 3.1125 3.1710 3.6459 + 4.4926 4.8755 5.2565 5.4921 5.6598 6.1197 6.3605 6.6928 + 10.0719 10.3008 10.3777 10.7257 10.8925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0606-0.1818 0.0954 ( 2772 PWs) bands (ev): + + -49.0043 -48.9503 -25.5882 -25.3801 -25.3626 -25.2977 -25.2870 -25.2080 + -10.3622 -9.3651 -9.2787 -8.9233 2.9964 3.1446 3.2311 3.6098 + 4.8932 5.0554 5.2354 5.9330 6.1471 6.3239 6.3949 6.6955 + 9.5784 9.9756 10.6931 10.8698 11.0141 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4848 0.0000 0.1907 ( 2763 PWs) bands (ev): + + -48.9952 -48.9566 -25.5738 -25.4557 -25.3652 -25.3231 -25.2784 -25.2217 + -10.0363 -9.2263 -9.1140 -8.8446 2.4531 3.2110 3.3290 3.5299 + 4.0374 4.9145 5.1888 5.2456 5.4415 6.2433 6.2737 6.5129 + 10.1703 10.4614 10.6437 10.6644 11.0185 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6666 0.1818 0.1907 ( 2774 PWs) bands (ev): + + -48.9896 -48.9606 -25.5709 -25.4863 -25.3795 -25.3410 -25.2745 -25.2257 + -9.8278 -9.1349 -8.9406 -8.8465 2.5965 2.9132 3.0775 3.3529 + 3.7492 4.5687 4.7639 5.0280 5.7269 5.8694 6.4289 6.4808 + 10.2466 10.3622 10.7084 10.8116 11.3137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8484 0.3636 0.1907 ( 2778 PWs) bands (ev): + + -48.9834 -48.9653 -25.5565 -25.5049 -25.4025 -25.3649 -25.2641 -25.2330 + -9.5467 -9.0722 -8.9377 -8.8215 2.4507 2.6271 3.2468 3.4847 + 3.6371 3.9325 4.5263 4.7941 5.2423 6.1070 6.5098 6.8169 + 10.1974 10.3309 10.6477 10.7723 11.4843 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0302 0.5454 0.1907 ( 2773 PWs) bands (ev): + + -48.9820 -48.9665 -25.5514 -25.5094 -25.4063 -25.3703 -25.2609 -25.2355 + -9.4675 -9.1115 -8.9235 -8.8149 2.4057 2.5366 3.3702 3.5622 + 3.7305 3.8245 4.4214 4.4939 5.3434 6.0509 6.5616 6.8915 + 10.2077 10.4001 10.5801 10.7338 11.5063 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2424-0.7272 0.1907 ( 2774 PWs) bands (ev): + + -48.9874 -48.9622 -25.5672 -25.4934 -25.3880 -25.3490 -25.2716 -25.2277 + -9.7370 -9.0953 -8.9150 -8.8542 2.6340 2.8394 2.9468 3.3642 + 3.7114 4.3420 4.6693 5.0032 5.5669 5.9426 6.4802 6.5682 + 10.2400 10.2844 10.7155 10.8235 11.3909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0606-0.5454 0.1907 ( 2769 PWs) bands (ev): + + -48.9936 -48.9577 -25.5740 -25.4675 -25.3671 -25.3280 -25.2775 -25.2229 + -9.9794 -9.2038 -9.0531 -8.8343 2.4546 3.1829 3.3034 3.4472 + 3.8643 4.8427 5.1609 5.1744 5.3721 6.2060 6.2509 6.4812 + 10.2266 10.4930 10.6577 10.7271 11.1108 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1212-0.3636 0.1907 ( 2769 PWs) bands (ev): + + -48.9976 -48.9551 -25.5723 -25.4299 -25.3714 -25.3154 -25.2807 -25.2192 + -10.1098 -9.2490 -9.2106 -8.8813 2.5829 3.1747 3.2121 3.5948 + 4.4812 4.8450 5.2986 5.4432 5.6454 6.1525 6.4052 6.6640 + 10.0298 10.3098 10.4235 10.7130 10.8637 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3030-0.1818 0.1907 ( 2767 PWs) bands (ev): + + -48.9982 -48.9548 -25.5716 -25.4186 -25.3776 -25.3129 -25.2819 -25.2183 + -10.1274 -9.2582 -9.2315 -8.8964 2.6925 3.0454 3.2086 3.6097 + 4.5085 4.9868 5.3317 5.5358 5.6728 6.0615 6.4281 6.7611 + 10.0050 10.1861 10.3928 10.7449 10.8235 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7272 0.0000-0.2861 ( 2764 PWs) bands (ev): + + -48.9899 -48.9608 -25.5658 -25.4893 -25.3669 -25.3272 -25.2750 -25.2335 + -9.9058 -9.1885 -8.9501 -8.8640 2.6278 2.8574 3.3662 3.4130 + 3.6757 4.9118 5.0392 5.1303 5.1324 6.1556 6.2507 6.4462 + 10.3214 10.6301 10.6526 10.7157 11.3842 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5454 0.1818-0.2861 ( 2771 PWs) bands (ev): + + -48.9899 -48.9608 -25.5606 -25.4786 -25.3809 -25.3333 -25.2736 -25.2310 + -9.8538 -9.1465 -9.0777 -8.8405 2.4193 3.0638 3.3460 3.4403 + 3.8185 4.4404 4.8608 5.2709 5.6823 5.9147 6.4196 6.5982 + 10.1694 10.3453 10.6515 10.7696 11.1391 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3636 0.3636-0.2861 ( 2767 PWs) bands (ev): + + -48.9900 -48.9608 -25.5551 -25.4641 -25.3980 -25.3397 -25.2727 -25.2286 + -9.7894 -9.1941 -9.0833 -8.8618 2.4986 2.6976 3.3569 3.6063 + 4.0551 4.6207 4.7609 4.9412 5.6076 6.1848 6.3665 6.8461 + 10.0338 10.3678 10.4513 10.6733 11.0350 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2424 0.2424 0.1907 ( 2771 PWs) bands (ev): + + -48.9984 -48.9546 -25.5714 -25.4134 -25.3811 -25.3120 -25.2825 -25.2180 + -10.1332 -9.2641 -9.2356 -8.9021 2.7693 2.9605 3.2075 3.6152 + 4.4971 5.0704 5.3678 5.5714 5.6418 6.0328 6.4285 6.8015 + 10.0132 10.1190 10.3894 10.7345 10.8503 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4242 0.4242 0.1907 ( 2772 PWs) bands (ev): + + -48.9901 -48.9594 -25.5733 -25.4765 -25.4022 -25.3550 -25.2753 -25.2158 + -9.7061 -9.0845 -9.0130 -8.7926 2.4082 2.6455 3.1403 3.6947 + 4.0290 4.2783 4.5088 4.6407 5.4001 6.2647 6.4076 6.8570 + 10.0796 10.3175 10.5987 10.6989 11.2157 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6060 0.6060 0.1907 ( 2784 PWs) bands (ev): + + -48.9799 -48.9668 -25.5681 -25.5308 -25.4135 -25.3939 -25.2576 -25.2287 + -9.2694 -9.0018 -8.8141 -8.7273 2.4562 2.6065 2.9898 3.2267 + 3.4958 3.5384 4.0559 4.3067 5.1844 5.8201 6.7185 6.9480 + 10.3644 10.6014 10.6015 10.7954 11.8314 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7878 0.7878 0.1907 ( 2787 PWs) bands (ev): + + -48.9764 -48.9698 -25.5627 -25.5441 -25.4127 -25.4029 -25.2503 -25.2354 + -9.1581 -9.0224 -8.7719 -8.7283 2.5792 2.6814 2.9134 3.0140 + 3.3339 3.3530 4.1195 4.2711 5.2454 5.5920 6.8262 6.9414 + 10.4480 10.5696 10.6965 10.7940 11.9410 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4848-0.4848 0.1907 ( 2771 PWs) bands (ev): + + -48.9868 -48.9616 -25.5729 -25.4966 -25.4078 -25.3694 -25.2704 -25.2186 + -9.5511 -9.0397 -8.9361 -8.7617 2.3697 2.5910 3.0933 3.6252 + 3.9541 3.9659 4.2783 4.3547 5.2988 6.2586 6.4283 6.8894 + 10.1702 10.3902 10.6123 10.7375 11.4564 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3030-0.3030 0.1907 ( 2766 PWs) bands (ev): + + -48.9960 -48.9559 -25.5722 -25.4341 -25.3882 -25.3255 -25.2812 -25.2155 + -10.0046 -9.1938 -9.1768 -8.8661 2.6184 2.8411 3.1961 3.6510 + 4.3090 4.8914 5.0693 5.3538 5.5520 6.0037 6.4598 6.8387 + 10.0125 10.2991 10.3883 10.7032 10.8402 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1212-0.1212 0.1907 ( 2765 PWs) bands (ev): + + -49.0018 -48.9529 -25.5703 -25.3795 -25.3700 -25.2909 -25.2829 -25.2262 + -10.3194 -9.3847 -9.3114 -8.9575 3.0881 3.1735 3.2175 3.5555 + 4.8602 5.0844 5.3896 5.9338 5.9870 6.3144 6.4888 6.7478 + 9.5300 9.9326 10.7663 10.8616 11.0744 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0606 0.0606 0.1907 ( 2764 PWs) bands (ev): + + -49.0026 -48.9525 -25.5700 -25.3694 -25.3669 -25.2848 -25.2828 -25.2299 + -10.3686 -9.4181 -9.3316 -8.9728 3.2124 3.2152 3.2430 3.5256 + 4.9837 5.0459 5.3288 6.0696 6.0846 6.2202 6.7005 6.7705 + 9.3154 9.8820 10.9247 10.9420 11.1969 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4848 0.2424 0.2861 ( 2768 PWs) bands (ev): + + -48.9899 -48.9608 -25.5579 -25.4720 -25.3888 -25.3365 -25.2731 -25.2298 + -9.8237 -9.1447 -9.1081 -8.8472 2.4218 2.9073 3.3655 3.5257 + 4.0221 4.3018 4.8039 5.3190 5.6230 5.9583 6.4439 6.7165 + 10.1047 10.3036 10.5936 10.7352 11.0698 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6666 0.4242 0.2861 ( 2773 PWs) bands (ev): + + -48.9830 -48.9649 -25.5646 -25.5149 -25.4087 -25.3738 -25.2628 -25.2287 + -9.4625 -9.0271 -8.8562 -8.7984 2.4928 2.6362 2.9894 3.4062 + 3.4773 3.9378 4.4371 4.4435 5.2200 6.1400 6.5207 6.8241 + 10.2603 10.3883 10.7060 10.7412 11.6259 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8484 0.6060 0.2861 ( 2784 PWs) bands (ev): + + -48.9787 -48.9680 -25.5630 -25.5348 -25.4141 -25.3935 -25.2543 -25.2329 + -9.2418 -9.0264 -8.8063 -8.7393 2.4846 2.5631 3.1457 3.1611 + 3.4820 3.4953 3.9495 4.3120 5.3069 5.8543 6.6928 6.8915 + 10.4596 10.5533 10.6552 10.7046 11.8471 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0606-0.3030 0.2861 ( 2771 PWs) bands (ev): + + -48.9953 -48.9583 -25.5468 -25.4214 -25.3716 -25.3040 -25.2761 -25.2418 + -10.1169 -9.3568 -9.2556 -8.9494 2.6835 3.2705 3.3310 3.5359 + 4.6641 4.9515 5.2747 5.5725 5.7743 6.3819 6.4356 6.5687 + 9.8664 10.2182 10.4865 10.6629 10.8837 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1212-0.1212 0.2861 ( 2757 PWs) bands (ev): + + -48.9973 -48.9574 -25.5417 -25.3868 -25.3754 -25.2891 -25.2769 -25.2514 + -10.2286 -9.4502 -9.3041 -9.0020 3.0830 3.1783 3.3115 3.5122 + 4.8381 5.0616 5.5723 5.8258 5.8738 6.2270 6.5932 6.7732 + 9.5617 9.8962 10.7519 10.8180 11.1018 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5454 0.4242-0.1907 ( 2774 PWs) bands (ev): + + -48.9869 -48.9616 -25.5727 -25.4966 -25.4063 -25.3678 -25.2705 -25.2192 + -9.5679 -9.0381 -8.9345 -8.7693 2.3937 2.6159 3.0889 3.5572 + 3.7999 4.0408 4.3799 4.4842 5.2656 6.2438 6.4356 6.8655 + 10.1653 10.3696 10.6341 10.7508 11.4499 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3636 0.6060-0.1907 ( 2769 PWs) bands (ev): + + -48.9870 -48.9617 -25.5719 -25.4965 -25.4019 -25.3633 -25.2708 -25.2210 + -9.6124 -9.0430 -8.9250 -8.7918 2.4648 2.6879 3.0458 3.4015 + 3.7370 4.1071 4.4654 4.8163 5.1926 6.1843 6.4594 6.7967 + 10.1625 10.3308 10.6750 10.7818 11.4322 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1818 0.7878-0.1907 ( 2771 PWs) bands (ev): + + -48.9877 -48.9625 -25.5627 -25.4893 -25.3807 -25.3412 -25.2722 -25.2321 + -9.7983 -9.1299 -8.9721 -8.8532 2.5269 3.0016 3.1049 3.3991 + 3.7257 4.4512 4.7372 5.0595 5.8023 5.8567 6.4119 6.4918 + 10.2685 10.3334 10.7037 10.8043 11.3708 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.4544-0.4848-0.1907 ( 2770 PWs) bands (ev): + + -48.9886 -48.9633 -25.5403 -25.4654 -25.3709 -25.3243 -25.2726 -25.2458 + -9.9207 -9.2327 -9.1900 -8.8918 2.3919 3.3591 3.4155 3.5854 + 4.0337 4.6306 4.8580 5.4308 5.6347 6.2712 6.3158 6.5047 + 10.1027 10.4818 10.6240 10.6714 11.0048 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.2726-0.3030-0.1907 ( 2761 PWs) bands (ev): + + -48.9891 -48.9639 -25.5194 -25.4358 -25.3838 -25.3208 -25.2707 -25.2527 + -9.9425 -9.4183 -9.1911 -8.9815 2.6703 3.0272 3.4597 3.5663 + 4.4303 4.8914 5.1277 5.5718 5.8783 6.2211 6.3962 6.6317 + 9.9736 10.1735 10.5071 10.7023 10.7776 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0908-0.1212-0.1907 ( 2768 PWs) bands (ev): + + -48.9890 -48.9638 -25.5245 -25.4443 -25.3785 -25.3210 -25.2713 -25.2514 + -9.9423 -9.3736 -9.1979 -8.9554 2.5433 3.1808 3.4482 3.5732 + 4.4398 4.7805 4.9476 5.5920 5.7869 6.2488 6.4333 6.5672 + 9.9683 10.3064 10.5326 10.6824 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6.0020 6.4419 6.7131 + 10.0919 10.2989 10.6257 10.7827 10.9715 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3030 0.4242-0.0954 ( 2776 PWs) bands (ev): + + -48.9951 -48.9556 -25.5846 -25.4513 -25.3896 -25.3427 -25.2833 -25.2054 + -9.9079 -9.1257 -9.0750 -8.8063 2.4759 2.8085 3.0524 3.7546 + 4.1893 4.4925 4.7494 5.2358 5.3332 6.0786 6.4867 6.8232 + 10.0416 10.2434 10.6023 10.7505 10.9241 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1212 0.6060-0.0954 ( 2767 PWs) bands (ev): + + -48.9928 -48.9579 -25.5812 -25.4694 -25.3707 -25.3407 -25.2780 -25.2171 + -9.9296 -9.1756 -8.9694 -8.8325 2.5462 2.9762 3.2078 3.3499 + 3.8892 4.7999 4.8899 4.9806 5.7195 6.0715 6.2571 6.4095 + 10.2697 10.4684 10.6588 10.7877 11.2074 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0606 0.7878-0.0954 ( 2762 PWs) bands (ev): + + -48.9882 -48.9625 -25.5644 -25.4762 -25.3698 -25.3408 -25.2736 -25.2332 + -9.8748 -9.1777 -8.9906 -8.8700 2.4996 3.0732 3.3228 3.3329 + 3.9218 4.4557 4.8502 5.1295 5.7711 6.1669 6.2141 6.2947 + 10.3448 10.5119 10.6731 10.7312 11.4128 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.2120-0.4848-0.0954 ( 2770 PWs) bands (ev): + + -48.9827 -48.9681 -25.5307 -25.4774 -25.3864 -25.3524 -25.2663 -25.2460 + -9.6991 -9.2493 -9.0877 -8.8989 2.3913 2.8805 3.4428 3.8068 + 4.0376 4.1431 4.5335 5.2905 5.7194 6.0668 6.4566 6.6609 + 10.1431 10.2738 10.6008 10.6988 11.1397 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0302-0.3030-0.0954 ( 2774 PWs) bands (ev): + + -48.9813 -48.9695 -25.5194 -25.4815 -25.3891 -25.3569 -25.2631 -25.2494 + -9.6298 -9.3329 -9.0490 -8.9281 2.4542 2.7178 3.5191 3.7299 + 4.0505 4.3994 4.5030 5.1097 5.7123 6.0618 6.5149 6.7572 + 10.1187 10.2540 10.5600 10.6553 11.0971 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8484-0.1212-0.0954 ( 2763 PWs) bands (ev): + + -48.9863 -48.9644 -25.5546 -25.4757 -25.3751 -25.3433 -25.2718 -25.2378 + -9.8283 -9.1568 -9.0685 -8.8664 2.4117 3.1994 3.3088 3.4114 + 3.9208 4.3475 4.7196 5.1788 5.8891 6.0895 6.2985 6.3697 + 10.2627 10.4230 10.6675 10.7460 11.3215 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6666 0.0606-0.0954 ( 2762 PWs) bands (ev): + + -48.9915 -48.9592 -25.5776 -25.4735 -25.3673 -25.3400 -25.2764 -25.2226 + -9.9244 -9.1864 -8.9329 -8.8629 2.6525 2.8378 3.2945 3.3176 + 3.8892 4.7239 4.9305 5.0457 5.6568 6.1443 6.2015 6.3113 + 10.3628 10.5343 10.6532 10.7597 11.3484 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2424 0.2424 0.0000 ( 2767 PWs) bands (ev): + + -49.0018 -48.9512 -25.5922 -25.4044 -25.3752 -25.3169 -25.2896 -25.1990 + -10.2037 -9.2631 -9.1916 -8.8666 2.7779 2.9740 3.0811 3.6860 + 4.5563 5.0934 5.2496 5.5900 5.7398 5.9059 6.4388 6.8613 + 10.0106 10.1461 10.3432 10.7791 10.8015 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0606 0.4242 0.0000 ( 2769 PWs) bands (ev): + + -48.9995 -48.9528 -25.5912 -25.4318 -25.3628 -25.3275 -25.2835 -25.2037 + -10.1372 -9.2506 -9.1181 -8.8366 2.5353 3.0693 3.2670 3.6489 + 4.2840 4.9118 5.1188 5.5365 5.5798 6.2158 6.2173 6.5703 + 10.1770 10.3918 10.4374 10.7033 10.9938 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1212 0.6060 0.0000 ( 2761 PWs) bands (ev): + + -48.9932 -48.9575 -25.5842 -25.4655 -25.3702 -25.3441 -25.2787 -25.2143 + -9.9368 -9.1766 -8.9603 -8.8325 2.5658 2.9335 3.2067 3.3440 + 3.9390 4.8268 4.8462 4.9388 5.8487 6.0718 6.1740 6.3917 + 10.2818 10.4753 10.6460 10.7924 11.2060 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3030 0.7878 0.0000 ( 2769 PWs) bands (ev): + + -48.9842 -48.9649 -25.5632 -25.4926 -25.3921 -25.3672 -25.2690 -25.2294 + -9.6257 -9.0629 -8.9385 -8.8495 2.5146 2.7201 3.1237 3.2649 + 4.0184 4.0626 4.4852 4.9198 5.2343 6.0936 6.5273 6.7068 + 10.2247 10.2620 10.6769 10.8427 11.4157 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9696-0.4848 0.0000 ( 2790 PWs) bands (ev): + + -48.9742 -48.9742 -25.5275 -25.5275 -25.3913 -25.3913 -25.2496 -25.2496 + -9.2784 -9.2784 -8.8721 -8.8721 2.4254 2.4254 3.4737 3.4737 + 4.0638 4.0638 4.1792 4.1792 5.5503 5.5503 6.8863 6.8863 + 10.2721 10.2721 10.6800 10.6800 11.5292 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4848 0.4848 0.3814 ( 2774 PWs) bands (ev): + + -48.9815 -48.9669 -25.5492 -25.5113 -25.4076 -25.3723 -25.2595 -25.2366 + -9.4327 -9.1352 -8.9150 -8.8139 2.3942 2.5016 3.4220 3.5261 + 3.7721 4.0115 4.1279 4.4641 5.3974 6.0110 6.5848 6.9175 + 10.2157 10.4599 10.5212 10.7168 11.5136 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6666 0.6666 0.3814 ( 2797 PWs) bands (ev): + + -48.9750 -48.9712 -25.5576 -25.5486 -25.4124 -25.4034 -25.2465 -25.2396 + -9.1268 -9.0517 -8.7621 -8.7407 2.6043 2.6267 2.9208 3.0970 + 3.2723 3.3575 4.0796 4.3091 5.2865 5.5378 6.8513 6.9298 + 10.4802 10.5309 10.7118 10.7863 11.9558 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8484 0.8484 0.3814 ( 2793 PWs) bands (ev): + + -48.9771 -48.9696 -25.5574 -25.5392 -25.4130 -25.3950 -25.2508 -25.2373 + -9.2070 -9.0566 -8.7982 -8.7532 2.4916 2.5213 3.1024 3.3139 + 3.4012 3.5023 3.9630 4.3866 5.2502 5.7029 6.7802 6.9394 + 10.4153 10.5230 10.6452 10.7827 11.8597 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0302 1.0302 0.3814 ( 2774 PWs) bands (ev): + + -48.9837 -48.9659 -25.5422 -25.4934 -25.4026 -25.3590 -25.2634 -25.2384 + -9.5645 -9.2001 -8.9869 -8.8564 2.4280 2.5600 3.5231 3.5948 + 3.8017 4.3291 4.5084 4.5425 5.5307 6.1253 6.4697 6.8884 + 10.1202 10.4115 10.4809 10.6804 11.2920 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2424-0.2424 0.3814 ( 2766 PWs) bands (ev): + + -48.9892 -48.9639 -25.5176 -25.4322 -25.3863 -25.3208 -25.2705 -25.2531 + -9.9418 -9.4342 -9.1874 -8.9918 2.7714 2.9157 3.4644 3.5633 + 4.4182 4.9063 5.3049 5.4807 5.9127 6.2497 6.3398 6.6602 + 10.0255 10.0713 10.5039 10.6820 10.8768 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0606-0.0606 0.3814 ( 2750 PWs) bands (ev): + + -48.9921 -48.9632 -25.5013 -25.3819 -25.3776 -25.3046 -25.2714 -25.2701 + -10.1557 -9.5908 -9.2946 -9.0743 3.2240 3.2658 3.3757 3.4373 + 4.9769 5.0352 5.6487 5.8482 5.8770 5.9716 6.8633 6.8956 + 9.4278 9.7568 10.8486 10.8569 11.2701 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1212 0.1212 0.3814 ( 2763 PWs) bands (ev): + + -48.9915 -48.9633 -25.5048 -25.3947 -25.3793 -25.3063 -25.2714 -25.2662 + -10.1107 -9.5568 -9.2724 -9.0567 3.0862 3.1757 3.4001 3.4927 + 4.8274 5.0214 5.7318 5.7505 5.7862 6.1213 6.6770 6.7928 + 9.6060 9.8469 10.7426 10.7852 11.1100 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3030 0.3030 0.3814 ( 2772 PWs) bands (ev): + + -48.9876 -48.9644 -25.5257 -25.4531 -25.3914 -25.3324 -25.2690 -25.2468 + -9.8265 -9.3561 -9.1277 -8.9488 2.6266 2.7779 3.5081 3.5797 + 4.1933 4.7756 5.0222 5.2134 5.8270 6.2490 6.2839 6.7523 + 10.0441 10.2464 10.4611 10.6679 10.9072 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5454 0.6666-0.0954 ( 2782 PWs) bands (ev): + + -48.9807 -48.9661 -25.5706 -25.5262 -25.4115 -25.3933 -25.2603 -25.2262 + -9.3061 -8.9907 -8.8189 -8.7351 2.4254 2.6982 2.8240 3.2150 + 3.5182 3.7559 4.1504 4.4585 4.9181 5.7242 6.7826 7.0353 + 10.2676 10.4915 10.6660 10.8876 11.7913 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3636 0.8484-0.0954 ( 2786 PWs) bands (ev): + + -48.9817 -48.9671 -25.5532 -25.5040 -25.3988 -25.3716 -25.2633 -25.2353 + -9.5194 -9.0867 -8.9388 -8.8355 2.4396 2.6036 3.2806 3.4202 + 3.8183 3.9283 4.4602 4.8069 5.1626 6.0061 6.6267 6.8316 + 10.2136 10.2913 10.6516 10.7923 11.4690 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1818 1.0302-0.0954 ( 2771 PWs) bands (ev): + + -48.9832 -48.9686 -25.5170 -25.4619 -25.3815 -25.3445 -25.2675 -25.2518 + -9.7801 -9.3564 -9.1367 -8.9435 2.4411 3.0364 3.4631 3.7420 + 4.2571 4.4349 4.6641 5.4457 5.9624 6.0716 6.4012 6.5952 + 10.0704 10.2856 10.5826 10.6939 10.9086 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.4544-0.2424-0.0954 ( 2757 PWs) bands (ev): + + -48.9844 -48.9698 -25.4759 -25.4172 -25.3783 -25.3376 -25.2684 -25.2646 + -9.9437 -9.6251 -9.2177 -9.0782 2.8114 3.3395 3.4637 3.4930 + 4.7283 4.9549 5.3682 5.7490 5.7617 6.2734 6.6299 6.6463 + 9.7131 10.0643 10.6143 10.6678 10.8413 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.2726-0.0606-0.0954 ( 2759 PWs) bands (ev): + + -48.9846 -48.9700 -25.4669 -25.4080 -25.3792 -25.3402 -25.2680 -25.2661 + -9.9668 -9.6710 -9.2258 -9.1059 2.9720 3.2708 3.4584 3.4845 + 4.8128 4.9693 5.5794 5.7739 5.7962 6.1226 6.7118 6.7526 + 9.6594 9.8786 10.6791 10.8041 10.8824 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0908 0.1212-0.0954 ( 2763 PWs) bands (ev): + + -48.9837 -48.9691 -25.5026 -25.4460 -25.3785 -25.3390 -25.2683 -25.2573 + -9.8495 -9.4612 -9.1739 -8.9916 2.5338 3.1810 3.4666 3.6573 + 4.4398 4.7652 4.8031 5.5750 5.9011 6.2811 6.4238 6.5266 + 9.9566 10.3037 10.5685 10.6611 10.7627 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9090 0.3030-0.0954 ( 2772 PWs) bands (ev): + + -48.9821 -48.9676 -25.5429 -25.4916 -25.3925 -25.3618 -25.2648 -25.2403 + -9.6105 -9.1551 -9.0221 -8.8618 2.3901 2.7311 3.3880 3.6929 + 3.8906 3.9694 4.4567 5.0879 5.4177 6.0562 6.5451 6.7396 + 10.1837 10.2720 10.6257 10.7390 11.3352 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4848 0.4848-0.0000 ( 2776 PWs) bands (ev): + + -48.9888 -48.9596 -25.5833 -25.4893 -25.4045 -25.3725 -25.2761 -25.2097 + -9.5953 -9.0072 -8.9414 -8.7406 2.3501 2.6461 2.8989 3.8764 + 4.0016 4.0223 4.1447 4.4415 5.0765 6.1657 6.4916 6.9969 + 10.0993 10.3865 10.5524 10.8733 11.4089 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3030 0.6666-0.0000 ( 2778 PWs) bands (ev): + + -48.9880 -48.9611 -25.5775 -25.4868 -25.3924 -25.3639 -25.2745 -25.2179 + -9.6883 -9.0601 -8.8918 -8.8298 2.6027 2.7862 2.8424 3.2654 + 3.9979 4.2130 4.6356 4.7697 5.2178 6.2019 6.3761 6.7432 + 10.1669 10.3052 10.6707 10.8771 11.3664 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1212 0.8484-0.0000 ( 2763 PWs) bands (ev): + + -48.9857 -48.9651 -25.5546 -25.4713 -25.3748 -25.3486 -25.2716 -25.2376 + -9.8198 -9.1548 -9.0753 -8.8712 2.4048 3.2017 3.3252 3.3894 + 4.0991 4.1752 4.6905 5.1795 6.0088 6.0905 6.2798 6.2978 + 10.2746 10.4173 10.6654 10.7408 11.3370 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0606 1.0302-0.0000 ( 2766 PWs) bands (ev): + + -48.9818 -48.9706 -25.5114 -25.4470 -25.3755 -25.3466 -25.2688 -25.2548 + -9.8340 -9.4029 -9.1772 -8.9620 2.4284 3.3175 3.4269 3.7620 + 4.3804 4.3981 4.8125 5.5109 5.8505 6.3395 6.3533 6.4767 + 10.0047 10.4093 10.5970 10.6344 10.8805 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.2120-0.2424-0.0000 ( 2762 PWs) bands (ev): + + -48.9766 -48.9766 -25.4615 -25.4615 -25.3659 -25.3659 -25.2634 -25.2634 + -9.6843 -9.6843 -9.0984 -9.0984 2.8332 2.8332 3.5734 3.5734 + 4.5864 4.5864 5.3612 5.3612 6.1672 6.1672 6.4786 6.4786 + 10.0448 10.0448 10.6112 10.6112 10.8836 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5454-0.5454-0.5722 ( 2794 PWs) bands (ev): + + -48.9737 -48.9737 -25.5391 -25.5391 -25.3985 -25.3985 -25.2467 -25.2467 + -9.1937 -9.1937 -8.8205 -8.8205 2.4250 2.4250 3.3322 3.3322 + 3.7516 3.7516 4.2356 4.2356 5.3806 5.3806 6.9549 6.9549 + 10.3196 10.3196 10.7483 10.7483 11.7190 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3636-0.3636-0.5722 ( 2776 PWs) bands (ev): + + -48.9754 -48.9754 -25.4973 -25.4973 -25.3757 -25.3757 -25.2569 -25.2569 + -9.4827 -9.4827 -8.9892 -8.9892 2.5639 2.5639 3.6262 3.6262 + 4.2433 4.2433 4.7808 4.7808 5.8786 5.8786 6.6920 6.6920 + 10.1761 10.1761 10.5971 10.5971 11.1040 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1818-0.1818-0.5722 ( 2760 PWs) bands (ev): + + -48.9770 -48.9770 -25.4433 -25.4433 -25.3659 -25.3659 -25.2654 -25.2654 + -9.7668 -9.7668 -9.1419 -9.1419 2.9871 2.9871 3.5294 3.5294 + 4.7563 4.7563 5.5607 5.5607 6.1028 6.1028 6.5843 6.5843 + 9.8953 9.8953 10.6634 10.6634 10.9588 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.4544-1.4544-0.5722 ( 2756 PWs) bands (ev): + + -48.9777 -48.9777 -25.4033 -25.4032 -25.3818 -25.3818 -25.2665 -25.2665 + -9.8821 -9.8821 -9.2019 -9.2019 3.3279 3.3279 3.3876 3.3876 + 5.0440 5.0440 5.7331 5.7331 5.8350 5.8350 6.9875 6.9875 + 9.5377 9.5377 10.8611 10.8611 11.3878 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + the Fermi energy is 8.2941 ev + +! total energy = -403.74196501 Ry + estimated scf accuracy < 4.6E-12 Ry + smearing contrib. (-TS) = 0.00000000 Ry + internal energy E=F+TS = -403.74196501 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -160.07667022 Ry + hartree contribution = 101.11238077 Ry + xc contribution = -65.03032453 Ry + ewald contribution = -243.32278521 Ry + one-center paw contrib. = -36.42456581 Ry + -> PAW hartree energy AE = 0.00000000 Ry + -> PAW hartree energy PS = 0.00000000 Ry + -> PAW xc energy AE = 0.00000000 Ry + -> PAW xc energy PS = 0.00000000 Ry + -> total E_H with PAW = 101.11238077 Ry + -> total E_XC with PAW = -65.03032453 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 2.100E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 -0.00227633 + atom 4 type 2 force = 0.00000000 0.00000000 -0.00227633 + atom 5 type 2 force = 0.00000000 0.00000000 0.00227633 + atom 6 type 2 force = 0.00000000 0.00000000 0.00227633 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 -0.00000000 -0.32011952 + atom 4 type 2 force = -0.00000000 -0.00000000 -0.32011952 + atom 5 type 2 force = 0.00000000 0.00000000 0.32011952 + atom 6 type 2 force = 0.00000000 0.00000000 0.32011952 + The ionic contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000076 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000131 + atom 3 type 2 force = -0.00000000 -0.00000000 4.10351637 + atom 4 type 2 force = 0.00000000 -0.00000000 4.10351505 + atom 5 type 2 force = 0.00000000 -0.00000000 -4.10351528 + atom 6 type 2 force = 0.00000000 0.00000000 -4.10351559 + The local contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 -3.78829102 + atom 4 type 2 force = -0.00000000 0.00000000 -3.78829854 + atom 5 type 2 force = 0.00000000 0.00000000 3.78829854 + atom 6 type 2 force = 0.00000000 0.00000000 3.78829854 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00262513 + atom 4 type 2 force = 0.00000000 -0.00000000 0.00262511 + atom 5 type 2 force = -0.00000000 0.00000000 -0.00262511 + atom 6 type 2 force = -0.00000000 0.00000000 -0.00262511 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 -0.00000083 + atom 4 type 2 force = 0.00000000 0.00000000 -0.00000083 + atom 5 type 2 force = -0.00000000 -0.00000000 0.00000083 + atom 6 type 2 force = -0.00000000 -0.00000000 0.00000083 + + Total force = 0.004553 Total SCF correction = 0.000002 + + + Computing stress (Cartesian axis) and pressure + + + negative rho (up, down): 2.100E-03 0.000E+00 + total stress (Ry/bohr**3) (kbar) P= -28.09 + -0.00018650 0.00000000 0.00000000 -27.44 0.00 0.00 + 0.00000000 -0.00018650 0.00000000 0.00 -27.44 0.00 + -0.00000000 0.00000000 -0.00019995 -0.00 0.00 -29.41 + + kinetic stress (kbar) 24754.58 -0.00 -0.00 + -0.00 24754.58 -0.00 + -0.00 -0.00 24704.89 + + local stress (kbar) -5594.84 0.00 0.00 + 0.00 -5594.84 -0.00 + 0.00 -0.00 -20903.89 + + nonloc. stress (kbar) 7227.47 0.00 0.00 + 0.00 7227.47 0.00 + 0.00 0.00 7213.59 + + hartree stress (kbar) 8648.69 -0.00 -0.00 + -0.00 8648.69 -0.00 + -0.00 -0.00 14746.73 + + exc-cor stress (kbar) -3414.20 -0.00 0.00 + -0.00 -3414.20 0.00 + 0.00 0.00 -3412.74 + + corecor stress (kbar) -2854.51 0.00 -0.00 + 0.00 -2854.51 0.00 + -0.00 0.00 -2854.40 + + ewald stress (kbar) -28794.61 0.00 -0.00 + 0.00 -28794.61 -0.00 + -0.00 -0.00 -19523.60 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + MDB stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + 3D-RISM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + Writing all to output data dir ./out/TiO2.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 1.53s CPU 1.59s WALL ( 1 calls) + electrons : 33.68s CPU 34.87s WALL ( 1 calls) + forces : 0.23s CPU 0.23s WALL ( 1 calls) + stress : 0.72s CPU 0.73s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.77s CPU 0.79s WALL ( 1 calls) + wfcinit:atom : 0.01s CPU 0.01s WALL ( 21 calls) + wfcinit:wfcr : 0.72s CPU 0.73s WALL ( 21 calls) + potinit : 0.27s CPU 0.30s WALL ( 1 calls) + hinit0 : 0.43s CPU 0.43s WALL ( 1 calls) + + Called by electrons: + c_bands : 26.84s CPU 27.77s WALL ( 15 calls) + sum_band : 4.50s CPU 4.71s WALL ( 15 calls) + v_of_rho : 1.21s CPU 1.28s WALL ( 16 calls) + v_h : 0.06s CPU 0.07s WALL ( 16 calls) + v_xc : 1.30s CPU 1.36s WALL ( 18 calls) + newd : 0.49s CPU 0.51s WALL ( 16 calls) + PAW_pot : 0.55s CPU 0.55s WALL ( 16 calls) + mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) + + Called by c_bands: + init_us_2 : 0.39s CPU 0.40s WALL ( 693 calls) + cegterg : 24.62s CPU 25.54s WALL ( 315 calls) + + Called by sum_band: + sum_band:wei : 0.01s CPU 0.01s WALL ( 15 calls) + sum_band:loo : 3.84s CPU 4.03s WALL ( 15 calls) + sum_band:buf : 0.03s CPU 0.03s WALL ( 315 calls) + sum_band:ini : 0.17s CPU 0.18s WALL ( 315 calls) + sum_band:cal : 0.18s CPU 0.19s WALL ( 315 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 315 calls) + addusdens : 0.50s CPU 0.52s WALL ( 15 calls) + 0.00s GPU ( 15 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 30 calls) + 0.00s GPU ( 30 calls) + + Called by *egterg: + cdiaghg : 0.97s CPU 1.00s WALL ( 1270 calls) + cegterg:over : 0.56s CPU 0.58s WALL ( 955 calls) + cegterg:upda : 0.33s CPU 0.34s WALL ( 955 calls) + cegterg:last : 0.62s CPU 0.62s WALL ( 681 calls) + h_psi : 22.00s CPU 22.86s WALL ( 1291 calls) + s_psi : 0.39s CPU 0.41s WALL ( 1291 calls) + g_psi : 0.07s CPU 0.08s WALL ( 955 calls) + + Called by h_psi: + h_psi:calbec : 0.63s CPU 0.65s WALL ( 1291 calls) + vloc_psi : 20.85s CPU 21.66s WALL ( 1291 calls) + add_vuspsi : 0.44s CPU 0.45s WALL ( 1291 calls) + + General routines + calbec : 1.00s CPU 1.04s WALL ( 1963 calls) + fft : 0.83s CPU 0.88s WALL ( 231 calls) + ffts : 0.16s CPU 0.16s WALL ( 31 calls) + fftw : 19.32s CPU 20.11s WALL ( 57605 calls) + interpolate : 0.22s CPU 0.22s WALL ( 16 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.55s CPU 0.55s WALL ( 16 calls) + PAW_symme : 0.00s CPU 0.00s WALL ( 31 calls) + + PWSCF : 36.37s CPU 37.75s WALL + + + This run was terminated on: 15:17:41 12May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/datasets/TiO2/outputs/val/TiO2.chk b/datasets/TiO2/outputs/val/TiO2.chk new file mode 100644 index 0000000000000000000000000000000000000000..a5c788c87cc605c660fa2842ef7aa789756e2230 --- /dev/null +++ b/datasets/TiO2/outputs/val/TiO2.chk @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ce17b109166934d8d5854cfa293c26d9f4fc5e16e6438576bb7b80020849bb09 +size 12983953 diff --git a/datasets/TiO2/outputs/val/TiO2.chk.amn 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https://git-lfs.github.com/spec/v1 +oid sha256:746f50b183ed2b4eb7e134d08cd3b4a823292896f91ac829e73325d6981c6cf3 +size 133632 diff --git a/datasets/TiO2/val/TiO2.mmn b/datasets/TiO2/val/TiO2.mmn new file mode 100644 index 0000000000000000000000000000000000000000..b1b2973636548f908dbe463c04f60c3b5a6c420c --- /dev/null +++ b/datasets/TiO2/val/TiO2.mmn @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b3984d08789ba84733bd54ba795ee723ba68114fc1446bf29bdeeb7b9e0bf95e +size 27318094 diff --git a/datasets/TiO2/val/TiO2.win b/datasets/TiO2/val/TiO2.win new file mode 100644 index 0000000000000000000000000000000000000000..681d4305382794370f02f142a57f2dc1983cd515 --- /dev/null +++ b/datasets/TiO2/val/TiO2.win @@ -0,0 +1,337 @@ +# Created by WannierIO.jl 2025-05-13T16:32:41.784 + +num_iter = 2000 +exclude_bands = 1-8 +num_cg_steps = 200 +conv_window = 3 +num_wann = 16 +conv_tol = 1.0e-10 +dis_conv_tol = 1.0e-10 +mp_grid = 6 6 8 +dis_num_iter = 4000 +write_tb = true +bands_plot = true +fermi_energy = 8.2941 +auto_projections = true + +begin unit_cell_cart +angstrom + -1.89126980 1.89126980 4.80751080 + 1.89126980 -1.89126980 4.80751080 + 1.89126980 1.89126980 -4.80751080 +end unit_cell_cart + +begin atoms_frac +Ti 1.00000000 1.00000000 1.00000000 +Ti 0.75000000 0.25000000 0.50000000 +O 0.95715212 0.45715212 0.50000000 +O 0.20715213 0.20715213 0.00000000 +O 0.54284787 0.04284787 0.50000000 +O 0.79284787 0.79284787 0.00000000 +end atoms_frac + +begin kpoint_path +G 0.00000000 0.00000000 0.00000000 X -0.50000000 0.50000000 0.00000000 +X -0.50000000 0.50000000 0.00000000 Y -0.50000000 0.50000000 -0.07738000 +Y -0.50000000 0.50000000 -0.07738000 S -0.28869000 0.28869000 -0.28869000 +S -0.28869000 0.28869000 -0.28869000 G 0.00000000 0.00000000 0.00000000 +G 0.00000000 0.00000000 0.00000000 Z 0.50000000 0.50000000 -0.50000000 +Z 0.50000000 0.50000000 -0.50000000 S1 0.28869000 0.71131000 -0.71131000 +S1 0.28869000 0.71131000 -0.71131000 N 0.00000000 0.50000000 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