Dear Prof. Blaha, I have checked case.scf1 and case.output1 and observed that no eigen values printed in case.scf1 after LAPW1 END and WARPING = NaN instead of a finite value in case.output1, which leads to fail the job without performing LAPW2 step in the first iteration. How to rectify this problem ?
I didn't face this problem very few cases but most of the cases (about 15 compounds) I come across this problem. In the previous mail the matrix size is same in two versions of the WIEN2k, its a typo error when I copied from the terminal (sorry for the typo error). Thanking you sir, Regards Yedukondalu -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121002/6fda91cd/attachment.htm>
