[Pw_forum] Confused by BO/FPMD/CP

naivebamboo Huang naivebamboo at hotmail.com
Thu Mar 22 15:55:22 CET 2007

Dear ESPRESSO users,
        I  am confused by the MD methods in pwscf and those in CP. I hope I 
can get some help from you and clarify my questions:
      1. Is the "MD" or "VCMD" in pwscf  (I found them in PWGUI)  BO MD 
(Born-Oppenheimer MD)?
      2. What's' fpmd'? Is it the same as Ehrenfest MD?
      3. If I want to get the energy of a serial of configures(I want to use 
MD to produce those configurations automatically), which method should I 
choose? (BO MD is better?) If the "MD" in PWSCF is actually BO MD, should I 
use pw.x or cp.x to run the MD?


Baoling Huang

Presents today. 

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