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Questions related from Thanaphong Joe Phongpreecha
If I set the EDIFFG to be, for example, -0.01, how do I see the change in force from each ionic step? I tried look up force in the OUTCAR file, but so far to no avail. Anybody know exactly the...
03 July 2016 2,862 12 View
Hi, I found some papers, ex. http://pubs.acs.org/doi/pdf/10.1021/jp309943k implementing a vDW developed by Lifshitz−Zaremba−Kohn in VASP. But I was unable to find a way to implement it myself,...
14 June 2016 508 2 View
I'm working on adsorption of a molecule, which vdW could play a crucial role. To incorporate vDW into the system VASP provides vDW correction estimates (IVDW), which include a whole range of...
14 June 2016 9,025 3 View