[Pw_forum] Difference between "bands" and "nscf" calculations

2013-12-12 Thread Paolo Giannozzi
On Wed, 2013-12-11 at 17:14 +0100, H. Lee wrote: > Then, can I understand that except for the calculation of the Fermi > level and occupation numbers, there is little difference between > "bands" and "nscf" modes? also the way symmetry is treated is different. 'bands' accepts whatever list of k-p

[Pw_forum] vdW+PBE0

2013-12-12 Thread Giuseppe Mattioli
Dear Valentina I'm afraid that you can use the semiempirical Grimme's DFT-D2 correction only. AFAIK open shell systems, like oxygen molecules (If I understand correctly your purpose), cannot be treated by using the present ab initio implementation of VDW-DF, and the new XDM and TSVDW imple

[Pw_forum] vdW+PBE0

2013-12-12 Thread Masoud Nahali
o, 50 > 10043 Orbassano (TO), Italia > Tel +39 011 9083138 > Fax +39 011 9083666 Masoud Nahali SUT masoud.nahali at gmail.com alum.sharif.edu/~m_nahali -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] vdW+PBE0

2013-12-12 Thread Paolo Giannozzi
van der Waals with semi-empirical corrections a la Grimme and PBE0, yes; van der Waals with non-local functionals and PBE0 ... it should be possible: there is a complex mechanism for naming XC functionals that should allow to mix and match all functionals. Not sure that it makes sense, though, no

[Pw_forum] band_structure_xmgrace

2013-12-12 Thread Partha Pal
, Partha Partha Pratim Pal Postdoctoral Research Scholar Seideman Group Department of Chemistry Northwestern University Evanston, IL 60208 USA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131212/e1af8526/attachment.html

[Pw_forum] vdW+PBE0

2013-12-12 Thread DELLACA' Valentina (CRF)
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[Pw_forum] (no subject)

2013-12-12 Thread Tone Kokalj
On Wed, 2013-12-11 at 11:44 -0800, Reza Behjatmanesh-Ardakani wrote: > Unfortunately, our languages are not the same. I talk about > conventional cell, but you talk about primitive cell. My problem is > about P.B.C. in the code. Actually, it does not matter to which cell you refer, the concept i

[Pw_forum] Problem with QE 4.2.1 and AMD Opteron 6200 / 6300

2013-12-12 Thread Ivan Girotto
Dear Fabricio, I reckon there is some inconsistency in the results you are obtaining. The AMD 6380 is a 16-core model. I'm wondering how do you map the process affinity while running on 8 cores. Without controlling such mapping you can obtain substantial performance variation at each execution.