[Wien] Fwd: MPI segmentation fault

2010-01-30 Thread Md. Fhokrul Islam
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. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. https://signup.live.com/signup.aspx?id=60969 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100130/4078828a/attachment.htm>

[Wien] Fwd: MPI segmentation fault

2010-01-30 Thread Md. Fhokrul Islam
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[Wien] Problems of HCP Tb!!! (the second time)

2010-01-30 Thread Hui Wang
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 = -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100130/6190ccf9/attachment.htm>

[Wien] Fwd: MPI segmentation fault

2010-01-30 Thread Md. Fhokrul Islam
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[Wien] [Wien2k Users] Spin orbit coupling of Atom with many nonequivalent positions

2010-01-30 Thread Ghosh SUDDHASATTWA
nonequivalent position, will it really matter in the SCF cycle for the calculation of ENE? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100130/9c62afe6/attachment.htm>

[Wien] Fwd: MPI segmentation fault

2010-01-30 Thread Laurence Marks
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

[Wien] Problems of HCP Tb!!! (the second time)

2010-01-30 Thread Stefaan Cottenier
> 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