[Pw_forum] cohesive energy

iagonalization='david', mixing_mode='plain', mixing_beta= 0.3 / ATOMIC_SPECIES V 50.9415 V.pbe-n-van.UPF ATOMIC_POSITIONS (crystal) V 0.0000 0. 0. K_POINTS {automatic} 8 8 8 0 0 0 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090831/4222ed0f/attachment.htm

[Pw_forum] Kirzhnits, Maximov, Khomskii

Emeritus w2agz at pacbell.net http://www.w2agz.com <http://www.w2agz.com/> -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090831/e90dcb78/attachment.htm

[Pw_forum] Generalized "Linhard-Like" Dielectric Function

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[Pw_forum] calculating cohesive energy

ter - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090831/bb70b467/attachment.htm

[Pw_forum] Vol 26, Issue 80Re: error message : from calbec : error # 3 size mismatch

On Aug 31, 2009, at 20:06 , ??? wrote: > Thank you very much! But my version is the latest version 4.1. less latest than you think. There will be a bug fix version soon. No warranty it will contain that specific fix > What is cvs version by the way? http://www.quantum-espresso.org/developer_m

[Pw_forum] Default values used in Quantum espresso manuals

On Aug 31, 2009, at 11:49 , Shaptrishi Sharma wrote: > forc_conv_thr =1.0D-3 > conv_thr =1.0D-6 > etot_conv_thr=1.0D-4 > How did the values calculated? they were not "calculated" but estimated so that for a typical system they yield sufficiently small errors for most purposes, without forcing e

[Pw_forum] cohesive energy

Hi Udayaghiri, Please indicate your affiliation (and preferred name). My suggestions are: 1) Converge the k-point mesh better for the solid. V is a metal and probably needs more than 8x8x8. 2) Check the energy cutoff convergence on the pseudo-atom. I find that I need more plane waves to descr

[Pw_forum] calculating cohesive energy

orale est une logique de l'action comme la logique est une morale de la > pens?e - Jean Piaget > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -- Duy Le PhD Student Department of Physics University of Central Florida. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090831/c2a9415e/attachment-0001.htm

[Pw_forum] << running QE in parallel >>

I. Camps wrote: > Dear Gabriele, > > I just follow the steps in the README: > 1-) Went to the example folder > 2-) ./run_example You may need to modify the environment_variables file in the examples/ directory before step 2. This file is sourced (i.e. read and interpreted) at the beginning o

[Pw_forum] error message : from calbec : error # 3 size mismatch

Dear Yongduo Liu There was a bug in the routine PH/dvpsi_e.f90 for the case in which all atoms are described by a local potential. This is now fixed in the cvs version. HTH, Andrea On Sun, 2009-08-30 at 02:11 +0800, ??? wrote: > Dear PW users > > > I am doing some test calculations abou

[Pw_forum] Default values used in Quantum espresso manuals

calculated? Thanks Shaptarishi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090831/23296440/attachment.htm

[Pw_forum] Correlated wave-function in real space

Dear Matteo, Thank you for your quick respond! My question is quite unusual, and I hope that I can clarify what I want. We expand the superconducting order parameter chi = in a Kohn-Sham orbital basis and solve the Kohn-Sham-Bogoliobov-deGennes equations for the expansion coefficients. What I

[Pw_forum] Default values used in Quantum espresso manuals

> http://www.democritos.it/mailman/listinfo/pw_forum > > -- -- Duy Le PhD Student Department of Physics University of Central Florida. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090831/7351c1d4/attachment.htm

[Pw_forum] << running QE in parallel >>

I. Camps wrote: > SOLVED! And so, where is the problem exactly? I've often used the example scripts in parallel by setting the environment variables in environment_variables file and I could always run without any problem. > > The problem is the script run_example. Please, try to idenfity

[Pw_forum] << running QE in parallel >>

__ > 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/20090831/00df3568/attachment-0001.htm

[Pw_forum] LDA and U and OP

Dear Bipul Rakshit, Your question is somewhat related to a recent one (who did not receive an answer I think) about LDA+U for non collinear systems. I do not think this "option" has been implemented yet but it might be on the way (correct me if I am wrong).. The paper you are refering to is bas

[Pw_forum] error-GWW

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