>Message: 6 >Date: Fri, 16 Oct 2009 08:18:35 +0200 (CEST) >From: "Lorenzo Paulatto" <paulatto at sissa.it> >Subject: Re: [Pw_forum] Pw_forum Digest, Vol 28, Issue 38 >To: "PWSCF Forum" <pw_forum at pwscf.org> >Message-ID: <48411.78.12.170.175.1255673915.squirrel at webmail.sissa.it> >Content-Type: text/plain;charset=iso-8859-1 > > >On Fri, October 16, 2009 03:24, Q.J.Wang wrote: >> The problem is when I redo the relaxation ,the value of 'Total force'and >> the 'P' become large in every bfgs cycle .And at last shows error : > >I see. Apart from a wacky initial configuration (you should check with >xcrysden..) I suspect you might have used the same outdir and prefix for >the two calculations, this usually produces some funny problems, can you >check? According to your advice ,I checked the initial configuration with xcrysden ,there is no problem about the initia configuration .The outdir and prefix I used also not the same in the two caculations .
>regards > > >-- >Lorenzo Paulatto >SISSA & DEMOCRITOS (Trieste) >phone: +39 040 3787 511 >skype: paulatz >www: http://people.sissa.it/~paulatto/ > > > >---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > > >------------------------------ > >Message: 7 >Date: Fri, 16 Oct 2009 08:30:47 +0200 >From: Paolo Giannozzi <giannozz at democritos.it> >Subject: Re: [Pw_forum] Pw_forum Digest, Vol 28, Issue 38 >To: PWSCF Forum <pw_forum at pwscf.org> >Message-ID: <12DAC9A4-4846-4DBC-926B-6855066F67D5 at democritos.it> >Content-Type: text/plain; charset=US-ASCII; format=flowed > > >On Oct 16, 2009, at 3:24 , Q.J.Wang wrote: > >> pot_extrapolation = 'second_order' , >> wfc_extrapolation = 'second_order' > >these are useless for structural optimizaton OK ,Let me have a try . >--- >Paolo Giannozzi, Dept of Physics, University of Udine >via delle Scienze 208, 33100 Udine, Italy >Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091016/80eba0c4/attachment-0001.htm
