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Is it possible to train only the total virial instead of components of the virial tensor?
Detailed Description
When I use vasp to perform molecular dynamics simulation, I use OUTCAR as the training set for DP. Because I set ISIF=1 in INCAR, according to the vasp wiki, only the total pressure (total virial) is correct in OUTCAR. So I only want to use the total virial as the fitting target.
Summary
Is it possible to train only the total virial instead of components of the virial tensor?
Detailed Description
When I use vasp to perform molecular dynamics simulation, I use OUTCAR as the training set for DP. Because I set ISIF=1 in INCAR, according to the vasp wiki, only the total pressure (total virial) is correct in OUTCAR. So I only want to use the total virial as the fitting target.
Further Information, Files, and Links
https://www.vasp.at/wiki/index.php/ISIF
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