[DFTB-Plus-User] possible error with kinetic pressure in MD calcualtions

Goldman, Nir goldman14 at llnl.gov
Thu Sep 8 00:27:02 CEST 2016

Hi All,

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.



Nir Goldman
Material Sciences Division, PLS
Lawrence Livermore National Laboratory
P.O. Box 808, L-288
Livermore, CA 94551-0808
Phone: (925) 422-3994
Fax: (925) 422-2382
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