On 01/02/2013 01:20 PM, SANJAY KUMAR SINGH wrote: > 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
This ahppens typically when the symmetry in your struct file (negative atomic numbers) does not coincide with the LM-list (L=2 terms). Something went wrong during initialization. > 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 > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
