[Wien] Fwd: A problem in running SCF

2011-06-21 Thread majid moazamiii
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[Wien] Fwd: A problem in running SCF

2011-06-21 Thread majid moazamiii
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[Wien] A problem in running SCF

2011-06-21 Thread Peter Blaha
The attached struct file looks completely wrong. atom 29 Z=0 ?? The sphere sizes (and probably the distances between atoms) are all impossible. Am 20.06.2011 07:18, schrieb leila moazzami: Dear Peter Blaha ,WIEN users I did all part of *_initialize calc _*with *Rk*max=2.7 and *KPt=15

[Wien] regarding plasma frequency of semi conductor and insulator

2011-06-21 Thread yasir saeed
at yahoo.com Web : www.gcuf.edu.pk/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110621/c65de7af/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name

[Wien] regarding plasma frequency of semi conductor and insulator

2011-06-21 Thread yasir saeed
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[Wien] optical properties

2011-06-21 Thread SHAMEEM BANU
in overcoming this problem in runningnbsp;OPTIC.nbsp;Thanking you in advance.Banu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110621/3373cb2c/attachment.htm

[Wien] optical properties

2011-06-21 Thread Peter Blaha
Hard to say anything. Your description looks perfectly ok and if in these steps no error occurred, it should be ok. Check the details of the error in lapw2, maybe this helps further. Am 21.06.2011 13:52, schrieb SHAMEEM BANU: Dear WIEN2k users, I am using WIEN2k version 8. I am going to