[Wien] The calculation principles of X-ray absorption spectra by wien2k

/wien/attachments/20080910/2793be43/attachment.html

[Wien] Subscript out of range warning

Dear Prof. Blaha, Thank you for your explanation. The problem was that the forces were too large. I performed the force minimization with min_lapw and the warning disappeared. regards, Yurko 2008/8/11 Peter Blaha : > atest is used in run_lapw to find out whether a certain atom has > forces or

[Wien] d5/2 and d3/2 states of tungsten

.0 _ Connect to the next generation of MSN Messenger? http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2008091