[Pw_forum] Stress calculation in quantum espresso

[Giovanni Cantele]

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