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*
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
