Respected Prof. P. Blaha Sir and All wien2k users, > > Wish you all a very happy new > year 2013. > From last three days I am facing two issues with LSDA+U calculation on > rare earth compounds. > First one is with scf calculation I found flowing warning > > on sanjay-laptop with PID 6198 > using WIEN2k_11.1 (Release 5/4/2011) in /home/sanjay/WIEN2K > > > start (Wed Jan 2 15:30:46 IST 2013) with lapw0 (40/99 to go) > > cycle 1 (Wed Jan 2 15:30:46 IST 2013) (40/99 to go) > > > lapw0 (15:30:46) WARNING: The EFG-MATRIX is a NULLMATRIX ! WARNING: > > The EFG-MATRIX is a NULLMATRIX ! > 1.2u 0.0s 0:01.27 100.7% 0+0k 0+832io 0pf+0w > Second error found when i tried for optimization > > Error in LAPW1 > 'SELECT' - no energy limits found for L= > 0 > 'SELECT' - E-bottom -200.00000 E-top -200.00000 > > > Can anybody comment on this issues. > > > > Regards, > Sanjay
-- *"DO HELP WHO NEED HELP"* * * *SANJAY KUMAR SINGH* SCHOOL OF STUDIES IN PHYSICS JIWAJI UNIVERSITY, GWALIOR - 474 011 MADHYA PRADESH, INDIA Mobile : +91-9229979962 PHONE : +91-751-2442781, (Office) FAX : +91-751-2442784 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130102/ce7a2b27/attachment-0001.htm>