[Wien] lapw1 failed

Dear prof. Marks, I reduced the Rkmax to 2.5 , and now calculation is going well. Many thanks for the help! best regards, Yang Ding On 4/28/2011 11:49 PM, Laurence Marks wrote: > > The size/plane waves scales as Rkmax/min(rmt) so with hydrogen of 0.5 > rmt 2.5 or so is fine. Look i

[Wien] Crystal field splitting in empty 3d band of Fe2O3

omething in the calculations? Thanks in advance for your help, -- Yang Ding <http://www.aps.anl.gov/Users/Scientific_Interest_Groups/HPSynC/people/%7EYDing.html> Staff Scientist RM-B3180/Blgd-401 HPSynC at Advanced Photon Source Argonne National Laboratory 9700 S. Cass Avenue Argonne, IL