[Pw_forum] Scf calculation help

2012-02-15 Thread bramha pandey
mailman/listinfo/pw_forum > > -- Thanks and Regards Bramha Prasad Pandey GLA University, Mathura. INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120215/7f470d83/attachment.htm

[Pw_forum] constrained MD with cp.x

2012-02-15 Thread Giuseppe Mattioli
Dear all does anybody knows where I can find documentation (richer than INPUT_CP.txt) and/or a tutorial and input examples to perform constrained MD simulations with the cp code? Thanks in advance Giuseppe -- - Article premier - Les ho

[Pw_forum] How to generatie all kpoints for the case ibrav=0

2012-02-15 Thread Vo, Trinh (388C)
Dear Paulatto, Thank you very much, Best, Trinh On 2/15/12 2:23 AM, "Lorenzo Paulatto" wrote: >On Wed, 15 Feb 2012 08:37:12 +0100, Vo, Trinh (388C) > wrote: >> I run a scf calculation for a system, which is base center >>orthorhombic, >> (space group #36). In the output file, I obtained

[Pw_forum] How to generatie all kpoints for the case ibrav=0

2012-02-15 Thread Vo, Trinh (388C)
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[Pw_forum] electron-phonon unity mode output

2012-02-15 Thread Shela Aboud
After running the electron-phonon calculation there are a series of modes that are printed in the output file. For some of the phonon vectors the pattern of the modes look like the expected displacements but for other modes is gives a series of zeros with a -1 cycled through the different (x,y,z

[Pw_forum] How to generatie all kpoints for the case ibrav=0

2012-02-15 Thread Lorenzo Paulatto
On Wed, 15 Feb 2012 08:37:12 +0100, Vo, Trinh (388C) wrote: > I run a scf calculation for a system, which is base center orthorhombic, > (space group #36). In the output file, I obtained a list of kpoits in > irreducible BZ. For ibrav > 0, I can use "kpoint.x" to generate the > whole

[Pw_forum] How to generatie all kpoints for the case ibrav=0

2012-02-15 Thread Layla Martin-Samos
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[Pw_forum] Jellium calculation?

2012-02-15 Thread Xiaoguang Zhang
What is the best way to set up a jellium calculation? I need to use a jellium that mimics Al but do not want to do real Al. Thanks, Xiaoguang

[Pw_forum] Serious PW91 bug (Was: Bug in fhi2upf.x?)

2012-02-15 Thread Paolo Giannozzi
On Tue, 2012-02-14 at 18:29 +0100, Henning Glawe wrote: > fhi2upf.x has a hard-coded special case for this, and writes 'PW' in the > resulting UPF files. fixed. Ok, this is a problem that occurred only in an exotic case, and was quite easy to spot ... > ! special case : PW91 = GGX + GGC >

[Pw_forum] Issues running PWscf with long path names

2012-02-15 Thread Paolo Giannozzi
On Tue, 2012-02-14 at 22:36 -0500, Wirawan Purwanto wrote: > 4) Also, the name of the temporary file should probably be other than > "input_tmp.in". > It is better to use randomized filename (e.g. C function tmpnam or mkstemp) > or make > this file in "wfcdir" rather than current directory.

[Pw_forum] Orthorhombic structure of Gallium

2012-02-15 Thread Payam Norouzzadeh
rum<http://www.democritos.it/mailman/listinfo/pw_forum> >> > > > > -- > Michael J. Mehl > Head, Center for Computational Materials Science > Naval Research Laboratory Code 6390 > Washington DC > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120215/ec9b13c0/attachment.htm

[Pw_forum] Issues running PWscf with long path names

2012-02-15 Thread Layla Martin-Samos
am and Mary > Physics Department > Williamsburg, VA 23187 > > > > > -- > Wirawan Purwanto > Research Scientist > College of William and Mary > Physics Department > Williamsburg, VA 23187 > > ___ > 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/20120215/0c94a6a5/attachment-0001.htm