[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

You are NOT using the modified file but the old version of symmetry ! The case.outputs file must contain more than just 2 lines with atom coordinates: DETERMINATION OF POINTGROUP FOR ALL POSITIONS Al 1 0.000 0.000 0.000 2 3.8180157 6.1497113

[Wien] w2web cpu use

Hi, This is to whom my concern! Any one knows how to reduce the number of w2web process during a scf?. They use about 5-10% of CPU time each one, but sometimes its number increases a lot (more than 20)!! So, cpu time is sharing between 100-200% (or more) of w2web with the normal scf programs. It

[Wien] w2web cpu use

I had a similar problem that came with one Suse distribution (11.x but don't remember which one) it was not only w2web (mostly when I started calculations from abroad) but also other programms that started to multiply themselves, The problem vanished after an update of Suse. Quick solution:

[Wien] supercell calculations

0. 0 1 0 0. 0 0 1 0. 48 Please suggest me how to rectify the problem, with many thanks and kind regards, Pooja Rana -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110524

[Wien] w2web cpu use

Yes, I found it in SUSE 11.4, but it is the same in Ubuntu 10.04. In fact I've changed Ubuntu by SUSE to avoid some problems, one this. Anyway, I will follow your recommendations. Who knows probably it will be fixed in next updates! Many thanks! Cesar -Mensaje original- De:

[Wien] wrong MMT with LSDA ??

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[Wien] question about contribution of the orbital moment with spin-orbit coupling

I have a question on possibility to have the contribution of the orbital moment when spin-orbit coupling is included in the calculation.Is it possible with wien2k to have such contributions and in which file can I find them ? Yes, it is possible. See the usersguide, the section about LAPWDM.

[Wien] runsp_lapw -ec 0.0001 -cc 0.0001 -NI

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