[Wien] Problem understanding number of electrons

2021-06-21 Thread BUSHRA SABIR
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

2021-06-21 Thread Tran, Fabien
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