Are you sure that 0.001 or 1 or even 10 kbar will make any visible difference in your structural results? I don't think so, unless you are studying foam
Paolo On Wed, Sep 28, 2016 at 11:32 AM, Subhodip Chatterjee <[email protected]> wrote: > Dear Paolo, > > Thanks for your reply. But the main problem is not solved, because none of > the two values are appropriate with respect to the input, i.e. target > pressure of 0.001 kbar with a pressure convergence threshold of 0.0001 kbar! > > What changes in the input are needed to get the optimized geometry at > 0.001 kbar pressure? > > 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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