[Pw_forum] DOS of graphene

2013-12-03 Thread ehsan targholi
calculation is attached, besst regard ehsan targholi graduate student of chemistry department of iust -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131203/56f4d71c/attachment.html -- next part

[Pw_forum] Empty bands with hybrid functional

2013-12-03 Thread Paolo Giannozzi
On Tue, 2013-12-03 at 12:22 -0800, Alexandr Fonari wrote: > What is the right way to get empty bands when employing hybrid functional, > either: > > a. First run SCF with no empty bands and then again SCF with: > restart_mode='restart' > nbnd = occupied_plus_empty_bands unlikely to

[Pw_forum] RE : Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)

2013-12-03 Thread Elliot Menkah
here: >http://www.quantum-espresso.org/pseudopotentials/naming-convention/ > P. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131203/175d45bd/attachment.html

[Pw_forum] espresso+openmpi

2013-12-03 Thread raha khalili
emeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > > >Giuseppe Mattioli >CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >v. Salaria Km 29,300 - C.P. 10 >I 00015 - Monterotondo Stazione (RM) >Tel + 39 06 90672836 - Fax +39 06 90672316 >E-mail: >ResearcherID: F-6308-2012 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Khadije Khalili Ph.D Student of Solid-State Physics Department of Physics University of Mazandaran Babolsar, Iran kh.khalili at stu.umz.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131203/693db914/attachment.html

[Pw_forum] Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)

2013-12-03 Thread Bramha Pandey
_alat.txt > > rm Lat.txt Ell0.txt > > > Thank uou. > > > > Kind regards, > > ELliot. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey GLA University Mathura (U.P) INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131203/bd5cbac8/attachment.html

[Pw_forum] RE : Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)

2013-12-03 Thread Paolo Giannozzi
On Tue, 2013-12-03 at 15:30 +, Elliot Menkah wrote: > Can you please advice me on which of the various pseudo-potentials > of Nickel that is a GGA pseudo potential please. you can select a functional from the menu in this page: http://www.quantum-espresso.org/pseudopotentials/ Or, just

[Pw_forum] espresso+openmpi

2013-12-03 Thread Giuseppe Mattioli
Dear Keshtar and Mohsen No harm no foul, as Britons say... I would only be sure (and with a little joke: in Italian "bedone" sounds like something that you buy and does not work) that you were aware of writing in your own language in a forum where we (try to) write in English. Have a good

[Pw_forum] band population / smearing parameter

2013-12-03 Thread Partha Pal
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[Pw_forum] espresso+openmpi

2013-12-03 Thread Mohsen Modaresi
** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > > >Giuseppe Mattioli >CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >v. Salaria Km 29,300 - C.P. 10 >I 00015 - Monterotondo Stazione (RM) >Tel + 39 06 90672836 - Fax +39 06 90672316 >E-mail: >ResearcherID: F-6308-2012 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131203/0f02d485/attachment.html

[Pw_forum] espresso+openmpi

2013-12-03 Thread raha khalili
b ?? > ?? . > > ??? mpirun ?? ??? ???. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Khadije Khalili Ph.D Student of Solid-State Physics Department of Physics University of Mazandaran Babolsar, Iran kh.khalili at stu.umz.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131203/3efa9117/attachment.html

[Pw_forum] RE : Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)

2013-12-03 Thread Elliot Menkah
On 12/03/2013 12:19 PM, BARRETEAU Cyrille wrote: > Dear Eliot > > You should probably use a GGA pseudopotential (Ni.pz-nd-rrkjus.UPF is LDA) > and also increase the number of kpoints (7 7 7 is too low especially for > magnetic systems). > > Cyrille > >

[Pw_forum] Empty bands with hybrid functional

2013-12-03 Thread Alexandr Fonari
Wasteful but safe sounds good. Thanks Paolo. > On Tuesday, December 3, 2013 4:06 PM, Paolo Giannozzi uniud.it> wrote: > On Tue, 2013-12-03 at 12:22 -0800, Alexandr Fonari wrote: > > > What is the right way to get empty bands when employing hybrid functional, > > either: > > > > a. First run

[Pw_forum] espresso+openmpi

2013-12-03 Thread Giuseppe Mattioli
Does anybody speak Farsi? I hope that "espresso bedone" is not a statement of customer satisfaction... G. On Tuesday 03 December 2013 13:01:09 raha khalili wrote: > Dear Keshtkar > salam > besyar tashakor mikonam > > tebghe goftehaye shoma amal kardam va espresso bedone moshkel run shod. >

[Pw_forum] Empty bands with hybrid functional

2013-12-03 Thread Alexandr Fonari
Dear QE community, What is the right way to get empty bands when employing hybrid functional, either: a. First run SCF with no empty bands and then again SCF with: ? ? restart_mode='restart' ? ? nbnd = occupied_plus_empty_bands or b. Run SCF with no empty bands?and then NSCF with: ? ? nbnd =

[Pw_forum] RE : Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)

2013-12-03 Thread BARRETEAU Cyrille
Dear Eliot You should probably use a GGA pseudopotential (Ni.pz-nd-rrkjus.UPF is LDA) and also increase the number of kpoints (7 7 7 is too low especially for magnetic systems). Cyrille ---

[Pw_forum] Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)

2013-12-03 Thread Elliot Menkah
Hi all, I'm determining the lattice parameter of Nickel and my convergence test is giving me 3.42 Angstroms against and experimentally determined 3.52. Previous calculations by other people are showing 3.49 and 3.52 Angstroms as again. What could be wrong with my parameters or calculations.

[Pw_forum] Wrong phonon frequencies when using nosym=false

2013-12-03 Thread Tao Sun
and without semicores. Accordingly the calculations were significantly faster. Best regards Tao -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131203/27abcd4e/attachment.html -- next part --

[Pw_forum] problem with LDA-0.5

2013-12-03 Thread Patriot Pershing
know best regards -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131203/839aaa5b/attachment.html

[Pw_forum] vdW functional not implemented for spin polarized runs

2013-12-03 Thread Martin Gmitra
Dear q-e community, I found the discussion about spin polarized calculations using vdW in 2011, see http://qe-forge.org/pipermail/pw_forum/2011-April/094794.html Since then there has been a little movement in the literature e.g. PRL 103, 063004; PRB 85, 245430; arXiv:1310.4104. My question goes