[Pw_forum] Pw_forum Digest, Vol 28, Issue 40

[Q.J.Wang]

>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/
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>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
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>
>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
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