[Wien] Error in case.in0 (H-mode)

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[Wien] runsp_lapw following afm_lapw

Any suggestion will be greatly appreciated! Best regards, Iphyboy - ??? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2008021

[Wien] Lapw1 error

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[Wien] :WARNING you might have inconsistent Forces/Energies

Dear All, I have made additional calculations now and found that more than 10% of the cases I have problem to relax atom positions using PORT option. This can not be changed by various computational parameters I have tried (see my previous email). If one change from PORT to NEW1 for the troub

[Wien] runsp_lapw following afm_lapw

Just from experience: It is helpfull to use charge consitence -cc 0.001 (at least) for AFM cases in SP calculations otherwise one ends up very easily in a ferrimagnetic state. Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at z

[Wien] runsp_lapw following afm_lapw

This is only because runafm is not guaranteed to be always correct (not yet detected bugs etc.). To be safe, you should therefor continue afterwards with a few iterations using runsp. If runafm was correct for your case, nothing will change. If there was a bug (or if the material wants to be ferri