<br><br><div class="gmail_quote">On Sat, Oct 8, 2011 at 11:37 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Today's Topics:<br>
<br>
1. Re: problems with pp.x for parallel processing (Natalia Pavlenko)<br>
2. problem (mariam malmir)<br>
3. RE?: problem (BARRETEAU Cyrille)<br>
4. Re: problem (Arles V. Gil Rebaza)<br>
5. Re: problems with pp.x for parallel processing (Paolo Giannozzi)<br>
<br>
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Message: 1<br>
Date: Sat, 8 Oct 2011 01:54:07 -0700 (PDT)<br>
From: Natalia Pavlenko <<a href="mailto:natalia@npavlenko.com">natalia@npavlenko.com</a>><br>
Subject: Re: [Pw_forum] problems with pp.x for parallel processing<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Cc: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Message-ID:<br>
<<a href="mailto:1318064047.8778.YahooMailClassic@web5703.biz.mail.ne1.yahoo.com">1318064047.8778.YahooMailClassic@web5703.biz.mail.ne1.yahoo.com</a>><br>
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<br>
Dear Paolo,<br>
<br>
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<br>
(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:<br>
<br>
from local_dos : error # 1<br>
problems with xk_pool<br>
<br>
I would be grateful for your assistance.<br>
With best regards, Natalia<br>
-----------------------------------------<br>
Dr. Natalia Pavlenko<br>
Institute for Condensed Matter Physics,<br>
Lviv, Ukraine<br>
<br>
Tel.: +38-0322-707401<br>
Fax: +38-0322-761158<br>
<br>
<br>
<br>
--- On Fri, 10/7/11, Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>> wrote:<br>
<br>
> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
> Subject: Re: [Pw_forum] problems with pp.x for parallel processing<br>
> To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Date: Friday, October 7, 2011, 1:32 PM<br>
><br>
> On Oct 7, 2011, at 22:29 , Natalia Pavlenko wrote:<br>
><br>
> > It does not work, unfortunately.<br>
><br>
> please provide an example that can be run in a reasonable<br>
> amount of time<br>
><br>
> P.<br>
> ---<br>
> Paolo Giannozzi, Dept of<br>
> Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
><br>
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Message: 2<br>
Date: Sat, 8 Oct 2011 13:15:12 +0330<br>
From: mariam malmir <<a href="mailto:mariammalmir86@gmail.com">mariammalmir86@gmail.com</a>><br>
Subject: [Pw_forum] problem<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
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<<a href="mailto:CA%2B6-77BzF2scMSu0tSHUA4B3Z8t9_4s%2BZhsxo42F3LDU_OpDgw@mail.gmail.com">CA+6-77BzF2scMSu0tSHUA4B3Z8t9_4s+Zhsxo42F3LDU_OpDgw@mail.gmail.com</a>><br>
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<br>
i doped one atom on carbon nanotube in few positions.<br>
how understand which position is good?<br>
thanks<br>
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Message: 3<br>
Date: Sat, 8 Oct 2011 11:55:31 +0200<br>
From: "BARRETEAU Cyrille" <<a href="mailto:cyrille.barreteau@cea.fr">cyrille.barreteau@cea.fr</a>><br>
Subject: [Pw_forum] RE?: problem<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:18E4AC9C2FAC504E994A6759DE5ABE8DE31765@DIODON.extra.cea.fr">18E4AC9C2FAC504E994A6759DE5ABE8DE31765@DIODON.extra.cea.fr</a>><br>
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<br>
Could you be more precise and sign your post!!<br>
<br>
Cyrille<br>
<br>
=================================================<br>
Cyrille Barreteau phone : +33 (0)1 69 08 29 51<br>
CEA Saclay fax : +33 (0)1 69 08 84 46<br>
IRAMIS, SPCSI, Bat. 462 email <a href="mailto:cyrille.barreteau@cea.fr">cyrille.barreteau@cea.fr</a><br>
91191 Gif sur Yvette Cedex<br>
FRANCE<br>
~~~~~~~~~~~~~~~~~~~~~~~~<br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" target="_blank">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a><br>
==================================================<br>
<br>
<br>
<br>
-------- Message d'origine--------<br>
De: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> de la part de mariam malmir<br>
Date: sam. 08/10/2011 11:45<br>
?: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Objet : [Pw_forum] problem<br>
<br>
i doped one atom on carbon nanotube in few positions.<br>
how understand which position is good?<br>
thanks<br>
<br>
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Message: 4<br>
Date: Sat, 8 Oct 2011 10:29:23 -0300<br>
From: "Arles V. Gil Rebaza" <<a href="mailto:arvifis@gmail.com">arvifis@gmail.com</a>><br>
Subject: Re: [Pw_forum] problem<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CABEdBFM+OtjmUSGdg1XoNv=<a href="mailto:mBS51rH0HSG3V0hdLUpTxmCb7MQ@mail.gmail.com">mBS51rH0HSG3V0hdLUpTxmCb7MQ@mail.gmail.com</a>><br>
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<br>
Hi mariam, a possible criteria to choose a good position is using the<br>
position with minimal total energy.<br>
<br>
please provide you affiliation<br>
<br>
PhD stud Arles V. Gil Rebaza<br>
IFLP - Argentine<br>
<br>
2011/10/8 mariam malmir <<a href="mailto:mariammalmir86@gmail.com">mariammalmir86@gmail.com</a>><br>
<br>
> i doped one atom on carbon nanotube in few positions.<br>
> how understand which position is good?<br>
> thanks<br>
><br>
> _______________________________________________<br>
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--<br>
###---------> Arles V. <---------###<br>
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Message: 5<br>
Date: Sat, 8 Oct 2011 22:07:46 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] problems with pp.x for parallel processing<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:ACD8036F-0645-408B-B57E-059545EC29EF@democritos.it">ACD8036F-0645-408B-B57E-059545EC29EF@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
<br>
There is definitely some problem with k-point parallelization<br>
(-npool option) in pp.x. However, it worked for me if the<br>
"wf_collect" option is used and pp.x is launched without<br>
k-point parallelization<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
<br>
<br>
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End of Pw_forum Digest, Vol 52, Issue 17<br>
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</blockquote></div>Hi,i study(8,0) carbon nanotube and it's DOS plot show it is a metal?what the problem<br>i did vc-relax whith DEGAUSS 0.01 and 0.003 but dos plot was metal?<br>what is role of pseudopotentials in this problem?i use c.pz-rrkjus.upf <br>