[Wien] Problem understanding number of electrons

[Tran, Fabien]

Hi,


NE in case.in2(c) does not include the core electrons. In case.inc or case.scf you can see what are the core electrons.?


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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of BUSHRA SABIR <b_sabir437 at yahoo.com>
Sent: Monday, June 21, 2021 8:11 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] 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)
or
3d10 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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