Dear Paolo, I want to add few more informations.
After the vc-relax calculation, the magnitude of pressure is -*0.02 kbar*. And what I mentioned in my last post (i.e. *3.61 kbar*) is the pressure after the final SCF calculation. It will be a big help if you can guide me to solve this issue. Best regards Subhodip On Mon, Sep 26, 2016 at 11:24 AM, Subhodip Chatterjee <[email protected]> wrote: > INPUT > > *press = 0.001* > *press_conv_thr = 0.0001* > > OUTPUT > *P (kbar) = 3.61* > > Best regards > Subhodip > > On Sat, Sep 24, 2016 at 7:15 PM, Paolo Giannozzi <[email protected]> > wrote: > >> "A lot" = how much? the default tolerance on pressure convergence is 0.5 >> KBar >> >> >> Paolo >> >> On Sat, Sep 24, 2016 at 8:39 AM, Subhodip Chatterjee <[email protected] >> > wrote: >> >>> Dear PWSCF developers, >>> >>> Is there any restriction in the code for the "press" (target pressure) >>> input? >>> >>> I successfully get my vc-relax calculations converged to desired >>> pressure values as high as several terapascal, however, when I set a low >>> enough value, e.g. 1 bar (i.e. press = 0.001), the final pressure in the >>> output differs a lot! >>> >>> Best regards >>> Subhodip >>> >>> -- >>> *Subhodip Chatterjee* >>> >>> *Senior Research Fellow* >>> >>> *Department of Chemistry* >>> *University of Calcutta* >>> *Kolkata, India* >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> 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 >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > *Subhodip Chatterjee* > > *Senior Research Fellow* > > *Department of Chemistry* > *University of Calcutta* > *Kolkata, India* > -- *Subhodip Chatterjee* *Senior Research Fellow* *Department of Chemistry* *University of Calcutta* *Kolkata, India*
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