[Pw_forum] Running an input file

2011-10-19 Thread Gulcin Kucukdalyan
> > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/53b1c14a/attachment.htm

[Pw_forum] Zn NC_PP from qe-forge

2011-10-19 Thread Eric J. Walter
Hi, >Just to double-check. Is charge density cutoff 4 times that planewave cutoff? I think that this hits on the issue... The Zn.pz-nc.UPF has a sharp core correction. The FFT/Density grid needs to be increased significantly, here is a plot of from 4x to 20x ecutwfc for the case with and wit

[Pw_forum] 回复： Ali - Problem - nscf - c_bands: eigenvalues not converged

2011-10-19 Thread 之王 改王
_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/2c974279/attachment.htm

[Pw_forum] Zn NC_PP from qe-forge

2011-10-19 Thread 之王 改王
tibles 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: > > ___ > > Pw_forum mailing list > >Pw_forum at pwscf.org > >http://www.democritos.it/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- - 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: ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/94dbde00/attachment-0001.htm

[Pw_forum] Zn NC_PP from qe-forge

2011-10-19 Thread 之王 改王
es > 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: > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -???- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/98215c71/attachment-0001.htm

[Pw_forum] Zn NC_PP from qe-forge

2011-10-19 Thread Nichols A. Romero
The behavior here is what I might expect for a real-space DFT code, but V_NL is evaluated in reciprocal space right (we don't have real-space projectors)? Just to double-check. Is charge density cutoff 4 times that planewave cutoff? On Wed, Oct 19, 2011 at 2:51 PM, William Parker wrote: > Dear Y

[Pw_forum] Zn NC_PP from qe-forge

2011-10-19 Thread GAO Zhe
ute 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: > ___ > Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/576f509f/attachment-0001.htm

[Pw_forum] Zn NC_PP from qe-forge

2011-10-19 Thread 之王 改王
*** > - 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: > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/fc6b981f/attachment.htm

[Pw_forum] Running an input file

2011-10-19 Thread Gulcin Kucukdalyan
prepare a text file how can i run it. Thanks, Gulcin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/55414729/attachment.htm

[Pw_forum] Structure Optimization under Sawtooth potential

2011-10-19 Thread swapnil chandratre
, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/71337c92/attachment-0001.htm

[Pw_forum] MgH2 (input file)

2011-10-19 Thread Winfred Mulwa
udent, Computational Material Science Group, Chepkoilel University College Eldoret, Kenya. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111019/2bbac41c/attachment.htm -- next part ---

[Pw_forum] MgH2 (input file)

2011-10-19 Thread Lorenzo Paulatto
On Wed, 19 Oct 2011 15:40:04 +0200, Winfred Mulwa wrote: > in xcrysden,there is bonding between two magnesium Dear Mulwa, in xcrysden the bond is draw when two atoms are closer than a certain threshold; you can change this threshold somewhere in the options. However keep in mind that, what

[Pw_forum] Zn NC_PP from qe-forge

2011-10-19 Thread Giuseppe Mattioli
Dear Yung Song I think you've "kind of" understood...:-) For example, only to be sure, you may try to calculate the ZnO lattice parameters at increasing wfc cutoffs (70, 80, 90, 100, ... Ry) and check when they become stable (i.e., converge of lattice parameters reached with respect to the wfc

[Pw_forum] Zn NC_PP from qe-forge

2011-10-19 Thread William Parker
Dear Yun Song and interested parties, The possibility of a phonon test case in ZnO piqued my curiosity so I decided to have a go at it. I find a very odd convergence pattern with these two pseudopotentials in this system--the total energy has a damped sinusoidal decay with increasing cutoff: (