[Pw_forum] convergence

Dear All For confident calculation, which parameter is better in normal calculation( after k-point and ecut convergence),total energy or cohesive energy? Another question: how much is the enough cutoff energy for NCPP? Thanks a lot Ali Kazempour Physics Department, Isfahan University of Techno

[Pw_forum] cannot open xml_recover file for writing

Thanks a lot in asvance. Sincerely, Bin Han, ECNU China. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100430/f9fa1e81/attachment.htm

[Pw_forum] cannot open xml_recover file for writing

0930hanbin wrote: > recover=.true. do you really need to restart from an interrupted run? P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] the potential of core electron

> - 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 00016 - 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 _ ?msn? http://ditu.live.com/?form=TL&swm=1 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100430/9c4dd89a/attachment.htm

[Pw_forum] the potential of core electron

inctions 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 00016 - 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 _ http://cn.bing.com/search?q=%E5%A4%A9%E6%B0%94%E9%A2%84%E6%8A%A5&form=MICHJ2 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100430/b166798d/attachment-0001.htm

[Pw_forum] A Question About Time

mohsen modaresi wrote: > When i run pw.x, CPUs work for 29 sec > but time given in output file is 6 sec. CPU time .NE. wall time P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] About the mean square displacement in CP output

eroon > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sandro Scandolo, ICTP | http://www.ictp.it/~scandolo ---

[Pw_forum] About the mean square displacement in CP output

/pipermail/pw_forum/attachments/20100430/4d90f933/attachment.htm

[Pw_forum] About the mean square displacement in CP output

___ 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/20100430/f76fc471/attachment.htm

[Pw_forum] About the mean square displacement in CP output

Dear Bertrand: I am not sure I understand how you are extracting the MSD(t) from the CP trajectory: are you just plotting the final values shown in the standard output file, or (as it would be recommended) calculating them by post-processing the trajectory file? In any event, a flat, oscillating

[Pw_forum] About kpoint

in PWSCF? Thanks! Yours S.D.Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100430/d16f5228/attachment.htm

[Pw_forum] the potential of core electron

And, sorry, make a projwfc.x calculation after the scf one to find the He 1s eigenvalue if it does not stand alone by comparing scf and scf+He calculations Giuseppe On Friday 30 April 2010 03:17:41 wujianchun wrote: > Dear Dr Giuseppe Mattioli: > > > > Could you tell me the details on using th

[Pw_forum] the potential of core electron

Dear Jianchun Place one interstitial He atom where you think it can be safely placed in the bulk supercell (i.e., far from the defect site...). If you want, freeze the Cd and S atoms in their positions and optimize the He position. Look at the forces and check that they remain quite low. Then pl

[Pw_forum] About kpoint

Dear developers: When I perform nscf calculation, it needs generation of k-point meshes .What code can get the meshes in PWSCF? Thanks! Yours S.D.Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100430

[Pw_forum] the potential of core electron

rg > http://www.democritos.it/mailman/listinfo/pw_forum ,???-??,! ? _ SkyDrive! http://www.windowslive.cn/campaigns/e-magazine/ngmchina/?a=c -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100430/ca976c4a/attachment.htm

[Pw_forum] A Question About Time

_ > 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/20100430/1dd6d5c5/attachment.htm