[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K
yedu kondalu
nykondalu at gmail.com
Tue Oct 2 12:48:15 CEST 2012
Dear Prof. Stefaan Cottenier,*
*Thank you vey much for checking my input files. We have used FFTW3
for fftwpack library and the problem for NANs for the WARPING are solved. I
checked for TiC also all the calculations are running fine.
Thanking you sir.
Regards
Yedukondalu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121002/e88de26f/attachment.htm>
More information about the Wien
mailing list