[Wien] occupancy in wien2k

wasim raja Mondal wasimr.mondal at gmail.com
Mon Jul 8 13:35:36 CEST 2013


Dear wien2k experts

 I am doing calculation for SrVO3. I want to know the occupancy of each
band. I have gone through the user guide and learnt that occupancy is
printed in *.scf file. From the calculation, it is showing that occupancy
is   0.71577557,  0.15503051,  0.12918973 for the t2g because band index
for t2g in SrVO3 is 21, 22, 23. It should be same because they are
degenarate . Why they differ?


Regards
wasim
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