On Sat, Jun 6, 2020 at 5:18 PM <[email protected]> wrote: 1. What do two lines below "Forces acting on atoms..." mean?
they are exactly what it is printed on output: "Forces acting on atoms" I tried to add all "contribution" terms (from non-local to dispersion) of > one atom together but found not to equal to 0.00001085. there might be some contribution that is not printed on output. Those that are printed are the main contributions. You find all of them in PW/src/forces.f90. It is quite readable because there is a separate routine for each contribution Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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