calculation is attached,
besst regard
ehsan targholi
graduate student of chemistry department of iust
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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
here:
>http://www.quantum-espresso.org/pseudopotentials/naming-convention/
> P.
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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
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_alat.txt
>
> rm Lat.txt Ell0.txt
>
>
> Thank uou.
>
>
>
> Kind regards,
>
> ELliot.
>
> ___
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Thanks and Regards
Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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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
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
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**
> - 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
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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
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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
>
>
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
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.
>
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 =
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
---
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.
and without
semicores. Accordingly the calculations were significantly faster.
Best regards
Tao
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know
best regards
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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
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