[DFTB-Plus-User] possible error with kinetic pressure in MD calcualtions
goldman14 at llnl.gov
Thu Sep 8 00:27:02 CEST 2016
I noticed that in v.1.2 of the code the kinetic component to the stress tensor is taken to be negative: e.g., in the subroutine getVirialStress, st(:,:) = - st(:,:)/ cellVol. As a result, it is subtracted from the total stress tensor, which appears to be incorrect. If so, this can easily be fixed easily by either removing the minus sign in the statement mentioned above and recompiling, or by adding two times the value of the kinetic virial for a given time step to the system pressure printed in md.out.
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