t; email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering and imaging to study the structure of matter.
> ___
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> Wien at zeus.theochem.tuwien.ac.at
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ratory
Institute of Metal Research
Chinese Academy of Sciences
72 Wenhua Road, Shenyang 110016, P. R. China
Tel: +86-24-83978845
PHD: Wanghui
Email: hwang at imr.ac.cn
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nonequivalent position, will it really matter in the SCF cycle for the
calculation of ENE?
Suddhasattwa Ghosh
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OK, looks like you have cleaned up many of the issues. The SIGSEV is
(I think) now one of two things:
a) memory limitations (how much do you have, 8Gb or 16-24 Gb ?)
While the process is running do a "top" and see how much memory is
allocated and whether this is essentially all. If you have gangl
> The reason I use *kpoints = 1000* is because I refered to S.
> Cottenier's book ---Density Functional Theory and the Family of
> (L)APW-methods: a step-by-step introduction, it uses kpoints = 912 for
> hcp-Cd
That is in the irreducible part of the Brillouin zone (= "number of
lines in c
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