[Pw_forum] (no subject)

such problems and how u solved it? thanks in advance and below is my compiling log.txt -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/fac38f84/attachment.html -- next part -- ar: cre

[Pw_forum] QE v.5.0.2: the openmpi parallel problem

-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/b6c42020/attachment.html -- next part -- A non-text attachment was sc

[Pw_forum] QE v.5.0.2: the openmpi parallel problem

can74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/63164ffc/attachment.html

[Pw_forum] Solved! The parallel problem!

/attachments/20140404/62d5209b/attachment.html

[Pw_forum] Incorrect magnetic moment from PWSCF

Thank you for your reply! The results I used to compare are values given in Bohr mag/cell as output of PWSCF. However, the obtained value is always higher compare to literature. Actually, I can reproduce the results with vasp code. So the only problem seems to be the pseudopotential. The pseudopo

[Pw_forum] Problem with PDOS of ionic crystals

//s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=====* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/97a9061a/attachment.html

[Pw_forum] Problem with PDOS of ionic crystals

on Materialshttp://www.tisnum.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=> > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>142190, > Central'naya St. 7a, Troitsk, Moscow Region,

[Pw_forum] Problem with PDOS of ionic crystals

result is that the sum of the partial dos is LESS than the (correct) total DOS. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/b1f7f911/attachment.html

[Pw_forum] Incorrect magnetic moment from PWSCF

Hi, FAQ-answer would be: http://qe-forge.org/gf/project/pslibrary/ If those do not help, please write again, with a complete input and the external reference. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitso

[Pw_forum] Ag.pbe-dn-rrkjus_psl.0.1.UPF

Dear A. Dal Corso: I want to use Ag atoms for my study, when i'm searching suitable pseudo-potentials(pp), i met Ag.pbe-dn-rrkjus_psl.0.1.UPF which has config='[Kr] 4d9.5 5s1.5 5p0.0'electronic configurations. Is your scope to generate this potential to examine catalytic activities or something

[Pw_forum] Gibbs Free energy

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[Pw_forum] Problem with PDOS of ionic crystals

; CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: giovanni.cantele at spin.cnr.it > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/62f1b86b/attachment.html

[Pw_forum] Gibbs Free energy

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[Pw_forum] GPU14.03 compiling error

Patches has to be regenerated or it is simply possible to skip to compile one file that works only with the SVN version of the code. I will fix this issue during this weekend. I apologize for the trouble F On Apr 3, 2014, at 11:18 AM, ??? wrote: > dear all, > happy to see that GPU 14.03 has b

[Pw_forum] Gibbs Free energy

of S?o Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. Phones:(11) 3091-6881 (USP) (11) 97408-2755 (Vivo) -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/91422629/attachment.html

[Pw_forum] Ag.pbe-dn-rrkjus_psl.0.1.UPF

As far as I know, this Ag PP is working, and should be fine for Ag surfaces. Andrea On Fri, 2014-04-04 at 13:15 +0300, fatih.ersan at adu.edu.tr wrote: > Dear A. Dal Corso: > > I want to use Ag atoms for my study, when i'm searching suitable > pseudo-potentials(pp), i met Ag.pbe-dn-rrkjus_psl

[Pw_forum] Ag.pbe-dn-rrkjus_psl.0.1.UPF

mol Group, Brazil. Phones:(11) 3091-6881 (USP) (11) 97408-2755 (Vivo) -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/e6d929d0/attachment.html

[Pw_forum] Problem with PDOS of ionic crystals

26, Napoli, Italy > e-mail: giovanni.cantele at spin.cnr.it > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/f48bc752/attachment.html

[Pw_forum] Gibbs Free energy

On Fri, 2014-04-04 at 16:58 +0530, Saied Md Pratik wrote: > After running QHA (implemented in Quantum espresso) I have got > E_internal,F_vibration, Specific heat (C_v), Entropy etc. Does > F_vibration correspond to Helmholtz free energy? it is the vibrational contribution to the Helmholtz fre

[Pw_forum] Problem with PDOS of ionic crystals

; http://pwscf.org/mailman/listinfo/pw_forum > > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: giovanni.cantele at spin.cnr.it > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Sincerely yours,* *Alexander G. Kvashnin * *=PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientistTechnological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/1f60aa73/attachment.html

[Pw_forum] Fwd: Ag.pbe-dn-rrkjus_psl.0.1.UPF

Department, Nanomol Group, Brazil. Phones: (11) 3091-6881 (USP) (11) 97408-2755 (Vivo) ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/bea27362/attachment.html

[Pw_forum] projected band structure and Fermi surface calculation

Dear Dr. Peng Chen, you are right, thanks. I will change to code according to your suggestion as soon as I can. Best regards, Pietro Bonfa' On 04/02/2014 07:41 PM, Peng Chen wrote: > Dear Bonfa', > > Thank you for providing the code, it is really helpful. I think the > codes " if nspin > 1 : .