Dear Hanghui, hanghui chen wrote: > Dear PWSCF developers, > I have a quick question. If I use ultrasoft pseudopotential > (USPP), is the stress correctly calculated? If I remember correctly, the > stress is not correctly calculated with USPP in the old version of QE. > Is it solved in the new version 4.1? If I turn on Hubbard U, there is > another contribution to the internal stress tensor. Is that contribution > correctly calculated if I use USPP?
The Hubbard U contribution is added to the stress tensor by subroutine stress_hub.f90 and it seems to work properly also for USPP, at least from my experience. You can also perform a small test by yourself (for instance for a cubic symmetry system) and report the result. That would be nice! HTH GS > Thank you very much. > > Hanghui Chen > Department of Physics > Yale University > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
