My Community

hi all here :
i found some difference of occupation in selfconsistent and non,（the same encut ,ismear,sigma.ediff,PREC,NBADD...JUST put icharg to 11 in later calculation)
for the same k :
k-point 243 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -13.8998 2.00000
2 -13.8998 2.00000
3 -12.2094 2.00000
4 -1.4395 0.00000
5 -1.4395 0.00000
6 8.9843 0.00000
7 11.5920 0.00000
8 11.5920 0.00000

same the k in non-selfconsistent calcualtion like band OR OPTICcalculation :k-point : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -13.8998 2.00000
2 -13.8998 2.00000
3 -12.2094 2.00000
4 -1.4395 0.59146
5 -1.4395 0.59134
6 8.9843 0.00000
7 11.5923 0.00000
8 11.6160 0.00000

i want to know which is right ,because ,i need to know the occupation of some specific K
THANK YOU WERY MUCH

<span class='smallblacktext'>[ Edited ]</span>

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