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
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
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
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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
,
Partha
Partha Pratim Pal
Postdoctoral Research Scholar
Seideman Group
Department of Chemistry
Northwestern University
Evanston, IL 60208
USA
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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
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.