"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
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