[Pw_forum] band jagged

Yes, I have tested with the same system.But v4.1.2 are OK. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100519/981b56ae/attachment.htm

[Pw_forum] MKL libraries

Dear Trinh Vo! Here is some info from user guide http://quantum-espresso.org/user_guide/node7.html http://quantum-espresso.org/user_guide/node15.html WIth best regards, Koroteev Victor PhD student NIIC SB RAS On Wed, May 19, 2010 at 2:49 AM, Vo, Trinh (388C) wrote: > Dear PWSCF Users, > > I am

[Pw_forum] MKL libraries

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[Pw_forum] How to specify spin for individual atoms

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/20100519/243c3742/attachment.htm

[Pw_forum] error # 800

This question related to "cdiaghg" have been asked many times, See in: http://www.quantum-espresso.org/user_guide/node50.html#SECTION000111070 or previous archives of Pw_forum. Good luck, Linh Masoud Nahali wrote: > Dear Quantum Espresso Users > > I have a simulation system with 7

[Pw_forum] negative frequency

, outdir='./', fildyn='zr.dyn', / Any one can help me please . Thanks in advance. P S Ghosh B.A.R.C. India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100519/3002766b/attachment.htm

[Pw_forum] negative frequency

e can help me please . > Thanks in advance. > P S Ghosh > B.A.R.C. > India > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hui Wang School of physics, Nankai University, Tianjin, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100519/e648c90a/attachment.htm

[Pw_forum] About the "pseudo-gen.txt" file

? Thank You? R. Ebraahimi Grad. Student- Tehran University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100519/5320fe44/attachment.htm

[Pw_forum] About the "pseudo-gen.txt" file

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[Pw_forum] About the "pseudo-gen.txt" file

On Wed, 19 May 2010 15:56:34 +0200, Nicholas E. Singh-Miller wrote: > There are also ways to compile such .tex in windows, but I am not sure of > them. It's called miktex, you can just google it. regards -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspon

[Pw_forum] negative frequency

In user_guide.pdf (page 75 of qe-4.1.2) I read that tr2_ph may be too large. Actually, I tested benzene and the imaginary frequency disappeared with tr2_ph = 1.d-12 (as suggested in example02). Giovanni La Penna Giovanni La

[Pw_forum] About the "pseudo-gen.txt" file

Hello Thanks a lot for your comments And specially to You Nicholas for providing the .pdf file. R. Ebraahimi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100519/e8f38a41/attachment.htm

[Pw_forum] negative frequency

On 05/19/2010 08:11 AM, partha sarathi ghosh wrote: > Dear all, > I am trying to do phonon calculation of bcc-Zr from > (0,0,0) to (1,1,1) in q-space.But I am getting negative frequencies in > several q-points, also my curve is very different from experimental one. > I optimized the s

[Pw_forum] Visualization of Results

appreciated Thanks in advance. Best Regards, Vikas -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100519/e91ea6db/attachment.htm

[Pw_forum] MKL libraries

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/20100519/722ad06d/attachment.htm

[Pw_forum] band jagged

On May 19, 2010, at 3:20 , shudong wang wrote: > Yes, I have tested with the same system please provide a test job ... --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] Visualization of Results

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[Pw_forum] Visualization of Results

; 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/20100519/329e8091/attachment.htm

[Pw_forum] missing cell_dofree options

Dear all, I found that the options 'xyt', 'xys' and 'xyzt' for 'cell_dofree' have been removed in QE versions 4.1 and 4.2 (they were available in 4.0.5). Were they not working as expected? I'm tempted to copy the corresponding options from input.f90 of v4.0.5 to cell_base.f90 in v4.2, but I would

[Pw_forum] phonon modes for transition state

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