[Wien] Problem understanding number of electrons

BUSHRA SABIR b_sabir437 at yahoo.com
Mon Jun 21 20:11:21 CEST 2021


Hi Wien2k experts ,
I am working with CoGe (Bulk), while doing virtual crystal approximation. i need to change NE in case.in2c file.In case.in2c file it has 116 electrons.I am unable to understand how software count it 116 electrons.For 27(Co)+32(Ge) *4 = 236 (since structure has 4 multiplicity with Co and Ge) 
or3d10 4s2 4p2= 14(Ge) and 3d7+4s2=9(Co) it makes 23*4=92
Can anyone help me how can it will be 116.
Bushra Sabir






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