[Wien] Fw: Problem understanding number of electrons

[BUSHRA SABIR]

Hi tran, 
Thank you so much.
Bushra






 

   ----- Forwarded Message ----- From: BUSHRA SABIR <b_sabir437 at yahoo.com>To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>Sent: Monday, June 21, 2021, 11:11:21 AM PDTSubject: Problem understanding number of electrons
 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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