[Wien] Fw: Problem understanding number of electrons

Hi tran, Thank you so much. Bushra - Forwarded Message - From: BUSHRA SABIR To: wien@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 virtu

[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

Re: [Wien] Problem understanding number of electrons

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.? From: Wien on behalf of BUSHRA SABIR Sent: Monday, June 21, 2021 8:11 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Problem