[Wien] TOTAL VALENCE CHARGE INSIDE UNIT CELL" is not equal to "NUMBER OF ELECTRONS" in SO calculation
v.mishra.11 at gmail.com
Thu Oct 3 10:29:10 CEST 2013
Dear WIEN 2K users and Prof Blaha,
We are doing EOS calculations (Energy versus Volume) of a late transition
series element using spin orbit (SO) interaction. There is no problem upto
25% compression, but beyond this compression the energy value suddenly
drops to a very low value. When we checked the corresponding SCF file, we
found that the scf file has converged and there is no warning in the scf
file, but "TOTAL VALENCE CHARGE INSIDE UNIT CELL" is not equal to
"NUMBER OF ELECTRONS". Please note that in the calculations without spin
orbit interaction there is no such problem for the same system.
I would like to mention that I have gone through the related previous
questions and their answers on registered users site. I will be highly
obliged if you could kindly spare some time to help me in this problem.
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