Dimpy Sharma wrote: > > Hi Quantum espresso users > > I want to calculate stress for a system using quantum espresso, I know > that setting tstress=true in the first namelist $ control, but that > one is for vc-md. I want to calculate stress using a relax and scf > calculation, Can anyone help me. > > Thanks > > Dimpy > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > I'm quite sure that the option holds even if calculation is scf/relax. Maybe you read the documentation of pw.x +-------------------------------------------------------------------- Variable: tstress
Type: LOGICAL Description: calculate stress. Set to .TRUE. if calculation='vc-md' +-------------------------------------------------------------------- The last sentence does not mean that the variable applies just to a vc-md calculation but that it is by default set to .true. in that case. Giovanni -- Dr. Giovanni Cantele Coherentia CNR-INFM and Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario di Monte S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Fax: +39 081 676346 E-mail: giovanni.cantele at cnr.it giovanni.cantele at na.infn.it Web: http://people.na.infn.it/~cantele Research Group: http://www.nanomat.unina.it Skype contact: giocan74