[Wien] Strange discontinuity for GGA calculations

2010-09-06 Thread Natalie Holzwarth
: Sccompare.pdf Type: application/pdf Size: 6880 bytes Desc: pdf plot URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100906/9538d9f7/attachment-0001.pdf> -- next part -- WFFIL EF=0.47339 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 126 (R-MT

[Wien] Antiferromagnetic calculation

2010-09-06 Thread marziye foroughpour
Dear Wien2k user's ?I'm using the Wien2k_5 version compiled with gfortran. I'd like to know about the Anfinput, ?for example I made non-spinpolarized by setting equal numbers of up and down electron but I was stoped with this error" afm needs input" and the Case.struct supergroup file was empety

[Wien] bandstrucure error

2010-09-06 Thread lagoun brahim
?? /home/wien/lapw1c lapw1.def?? failed any suggestion or help please thank you in advance -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100906/30ae600d/attachment.htm>