[Wien] Band structure not seen

2009-12-19 Thread JUPHY SANJAY
nsed Matter Theory Group. School Of Studies In Physics. Jiwaji University. Gwalior (M.P)? 474 011. India. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091219/d230abe8/attachment.htm>

[Wien] Band structure not seen

2009-12-19 Thread Abdullah Al-Sharif
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[Wien] Gmax and geo optimization

2009-12-19 Thread Peter Blaha
> 1. Is it possible to optimize the geometry (with the lattice parameters and > atom positions simultaneously, not just E-V or fixed c/a ratios, etc.) with > wien2k? No and yes. WIEN2k does not have a "stress tensor", thus optimization of lattice parameters can only be done by total energy. In