[Pw_forum] Pw_forum Digest, Vol 52, Issue 17

Sun Oct 9 07:34:37 CEST 2011

On Sat, Oct 8, 2011 at 11:37 PM, <pw_forum-request at pwscf.org> wrote:

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> Today's Topics:
>
>   1. Re: problems with pp.x for parallel processing (Natalia Pavlenko)
>   2. problem (mariam malmir)
>   3. RE?:  problem (BARRETEAU Cyrille)
>   4. Re: problem (Arles V. Gil Rebaza)
>   5. Re: problems with pp.x for parallel processing (Paolo Giannozzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 8 Oct 2011 01:54:07 -0700 (PDT)
> From: Natalia Pavlenko <natalia at npavlenko.com>
> Subject: Re: [Pw_forum] problems with pp.x for parallel processing
> To: PWSCF Forum <pw_forum at pwscf.org>
> Cc: Paolo Giannozzi <giannozz at democritos.it>
> Message-ID:
>        <1318064047.8778.YahooMailClassic at web5703.biz.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear Paolo,
>
> In attachment I am sending 3 job scripts for a simple SrTiO3 layered
> structure which can be calculated pretty fast: (1)scf, (2)nscf and
> (3) pp.x for evaluation of charge density contours. The scf and nscf
> calculations are performed without any problem, but pp.x is crashed with the
> same warning:
>
> from local_dos : error #         1
> problems with xk_pool
>
> I would be grateful for your assistance.
> With best regards, Natalia
> -----------------------------------------
> Dr. Natalia Pavlenko
> Institute for Condensed Matter Physics,
> Lviv, Ukraine
>
> Tel.: +38-0322-707401
> Fax: +38-0322-761158
>
>
>
> --- On Fri, 10/7/11, Paolo Giannozzi <giannozz at democritos.it> wrote:
>
> > From: Paolo Giannozzi <giannozz at democritos.it>
> > Subject: Re: [Pw_forum] problems with pp.x for parallel processing
> > To: "PWSCF Forum" <pw_forum at pwscf.org>
> > Date: Friday, October 7, 2011, 1:32 PM
> >
> > On Oct 7, 2011, at 22:29 , Natalia Pavlenko wrote:
> >
> > > It does not work, unfortunately.
> >
> > please provide an example that can be run in a reasonable
> > amount of time
> >
> > P.
> > ---
> > Paolo Giannozzi, Dept of
> > Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> >
> > _______________________________________________
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> ------------------------------
>
> Message: 2
> Date: Sat, 8 Oct 2011 13:15:12 +0330
> From: mariam malmir <mariammalmir86 at gmail.com>
> Subject: [Pw_forum] problem
> To: pw_forum at pwscf.org
> Message-ID:
>        <CA+6-77BzF2scMSu0tSHUA4B3Z8t9_4s+Zhsxo42F3LDU_OpDgw at mail.gmail.com
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> i doped one atom on carbon nanotube in few positions.
> how understand which position is good?
> thanks
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> ------------------------------
>
> Message: 3
> Date: Sat, 8 Oct 2011 11:55:31 +0200
> From: "BARRETEAU Cyrille" <cyrille.barreteau at cea.fr>
> Subject: [Pw_forum] RE?:  problem
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID:
>        <18E4AC9C2FAC504E994A6759DE5ABE8DE31765 at DIODON.extra.cea.fr>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Could you be more precise and sign your post!!
>
>  Cyrille
>
> =================================================
> Cyrille Barreteau          phone : +33 (0)1 69 08 29 51
> CEA Saclay                 fax :   +33 (0)1 69 08 84 46
> IRAMIS, SPCSI,  Bat. 462   email  cyrille.barreteau at cea.fr
> 91191 Gif sur Yvette Cedex
> FRANCE
> ~~~~~~~~~~~~~~~~~~~~~~~~
> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
> ==================================================
>
>
>
> -------- Message d'origine--------
> De: pw_forum-bounces at pwscf.org de la part de mariam malmir
> Date: sam. 08/10/2011 11:45
> ?: pw_forum at pwscf.org
> Objet : [Pw_forum] problem
>
> i doped one atom on carbon nanotube in few positions.
> how understand which position is good?
> thanks
>
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> ------------------------------
>
> Message: 4
> Date: Sat, 8 Oct 2011 10:29:23 -0300
> From: "Arles V. Gil Rebaza" <arvifis at gmail.com>
> Subject: Re: [Pw_forum] problem
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>        <CABEdBFM+OtjmUSGdg1XoNv=mBS51rH0HSG3V0hdLUpTxmCb7MQ at mail.gmail.com
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi mariam, a possible criteria to choose a good position is using the
> position with minimal total energy.
>
> please provide you affiliation
>
> PhD stud Arles V. Gil Rebaza
> IFLP - Argentine
>
> 2011/10/8 mariam malmir <mariammalmir86 at gmail.com>
>
> > i doped one atom on carbon nanotube in few positions.
> > how understand which position is good?
> > thanks
> >
> > _______________________________________________
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> >
>
>
> --
> ###--------->   Arles V.   <---------###
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> ------------------------------
>
> Message: 5
> Date: Sat, 8 Oct 2011 22:07:46 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] problems with pp.x for parallel processing
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <ACD8036F-0645-408B-B57E-059545EC29EF at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
> There is definitely some problem with k-point parallelization
> (-npool option) in pp.x. However, it worked for me if the
> "wf_collect" option is used and pp.x is launched without
> k-point parallelization
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
>
> ------------------------------
>
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> End of Pw_forum Digest, Vol 52, Issue 17
> ****************************************
>
Hi,i study(8,0) carbon nanotube and it's DOS plot show  it is a metal?what
the problem
i did vc-relax whith DEGAUSS  0.01 and 0.003 but dos plot was metal?
what is role of pseudopotentials in this problem?i use c.pz-rrkjus.upf
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