{"action":"created","issue":{"url":"https://api.github.com/repos/hackingmaterials/MatMethods/issues/19","repository_url":"https://api.github.com/repos/hackingmaterials/MatMethods","labels_url":"https://api.github.com/repos/hackingmaterials/MatMethods/issues/19/labels{/name}","comments_url":"https://api.github.com/repos/hackingmaterials/MatMethods/issues/19/comments","events_url":"https://api.github.com/repos/hackingmaterials/MatMethods/issues/19/events","html_url":"https://github.com/hackingmaterials/MatMethods/issues/19","id":152894477,"number":19,"title":"Default procedures for optimizations","user":{"login":"shyuep","id":577107,"avatar_url":"https://avatars.githubusercontent.com/u/577107?v=3","gravatar_id":"","url":"https://api.github.com/users/shyuep","html_url":"https://github.com/shyuep","followers_url":"https://api.github.com/users/shyuep/followers","following_url":"https://api.github.com/users/shyuep/following{/other_user}","gists_url":"https://api.github.com/users/shyuep/gists{/gist_id}","starred_url":"https://api.github.com/users/shyuep/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/shyuep/subscriptions","organizations_url":"https://api.github.com/users/shyuep/orgs","repos_url":"https://api.github.com/users/shyuep/repos","events_url":"https://api.github.com/users/shyuep/events{/privacy}","received_events_url":"https://api.github.com/users/shyuep/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/hackingmaterials/MatMethods/labels/enhancement","name":"enhancement","color":"84b6eb"}],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":3,"created_at":"2016-05-03T23:06:53Z","updated_at":"2016-05-04T03:58:38Z","closed_at":null,"body":"I think the whole MP workflow can use a few tune-ups. For structure relaxations, instead of the current dumb \"double-relaxation\" that custodian does, I suggest the following recipe.\r\n\r\n1. Start with looser kpt grid, e.g., 0.5 of normal grid.\r\n2. Second run, do the actual grid we want + EDIFFG  = -0.05. This last criteria is not used in MPVaspInputSet right now, but is actually critical to get good structures.\r\n3. Check CONTCAR volume - POSCAR volume. If volume change > 2%, repeat step 2.\r\n\r\nI don't have time to do this myself, and I am a bit confused about where each of the many RunVasp do in the actual grand scheme of things. So I suggest someone else take the lead. Actually, the full_opt_run in Custodian already does this without the EDIFFG part. I will push something shortly which will enable this.  "},"comment":{"url":"https://api.github.com/repos/hackingmaterials/MatMethods/issues/comments/216735807","html_url":"https://github.com/hackingmaterials/MatMethods/issues/19#issuecomment-216735807","issue_url":"https://api.github.com/repos/hackingmaterials/MatMethods/issues/19","id":216735807,"user":{"login":"computron","id":986759,"avatar_url":"https://avatars.githubusercontent.com/u/986759?v=3","gravatar_id":"","url":"https://api.github.com/users/computron","html_url":"https://github.com/computron","followers_url":"https://api.github.com/users/computron/followers","following_url":"https://api.github.com/users/computron/following{/other_user}","gists_url":"https://api.github.com/users/computron/gists{/gist_id}","starred_url":"https://api.github.com/users/computron/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/computron/subscriptions","organizations_url":"https://api.github.com/users/computron/orgs","repos_url":"https://api.github.com/users/computron/repos","events_url":"https://api.github.com/users/computron/events{/privacy}","received_events_url":"https://api.github.com/users/computron/received_events","type":"User","site_admin":false},"created_at":"2016-05-04T03:58:38Z","updated_at":"2016-05-04T03:58:38Z","body":"Hi Shyue\r\n\r\nI agree that the algorithm that you sketched out should give more accurate results and is overall better than arbitrarily picking 2 relaxations. However I would still like to investigate the convergence (failure rate) concern before making it the *default* scheme.\r\n\r\nHere is my proposed plan of action:\r\n1. I am (anyway) going to create a test set of about 25 workflows that is used to test changes to MatMethods parameters (~1 week timeframe). In this test set I will try to add a few simple example of known problematic systems for force convergence (simple systems, e.g. unary metals or simple binaries, not some complex crazy thing)\r\n\r\n2. Initially, I will run the tests to confirm the behavior of MatMethods as written.\r\n\r\n3. Next, I will switch to the force convergence criterion you outlined. We will compare the failure rate with the default parameters and then make a decision about which parameter set to use as default.\r\n\r\nI am optimistic that once the data is there, we will agree on which is the best default parameter set. i.e. if there is little to no difference than I am all for switching."}}