On Sat, Oct 8, 2011 at 11:37 PM, <pw_forum-request at pwscf.org> wrote:
> Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > 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 > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: 0job > Type: application/octet-stream > Size: 3353 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20111008/0f7330ed/attachment-0003.obj > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: 0job_nscf > Type: application/octet-stream > Size: 3407 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20111008/0f7330ed/attachment-0004.obj > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: 0job_rho > Type: application/octet-stream > Size: 2500 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20111008/0f7330ed/attachment-0005.obj > > ------------------------------ > > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111008/04c8fb6e/attachment-0001.htm > > ------------------------------ > > 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 > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: not available > Type: application/ms-tnef > Size: 2684 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20111008/0b60d733/attachment-0001.bin > > ------------------------------ > > 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 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > -- > ###---------> Arles V. <---------### > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111008/381206a8/attachment-0001.htm > > ------------------------------ > > 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 > > > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111009/b12270b1/attachment-0001.htm
