[Feature request] nep train/test in stress input in kB

brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics

https://gpumd.org/dev

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[Feature request] nep train/test in stress input in kB #245

Closed Youjin1985 closed 2 years ago

Youjin1985 commented 2 years ago

Hello,

VASP 6.3.2 machine learning outputs very convenient configurations which were picked during ML, but unfortunately units of pressure are printed in kBar. Because conversion to eV units is volume-dependent, it is difficult to use this input for GPUMD training nep potential with virial data. Could you please make option to train/test use kBar as virial units?

Youjin1985 commented 2 years ago

Nevermind, conversion is very easy [virial in kbar] * [volume in A3] / 1602.176628