Search found 3 matches
- Tue Jan 22, 2013 3:54 am
- Forum: Bader
- Topic: Core charge
- Replies: 31
- Views: 358142
Re: Core charge
oh Many many thanks ! ^_^
- Tue Jan 08, 2013 8:18 am
- Forum: Bader
- Topic: Core charge
- Replies: 31
- Views: 358142
Re: Core charge
[quote="zwmiracle"][quote="graeme"]It is now possible to get core charges from the VASP code. This is important for Bader calculations in which most or all of the valance electrons participate with bonding. Getting the core charge density from a PAW calculation requires updating to the latest ...
- Tue Jan 08, 2013 8:10 am
- Forum: Bader
- Topic: Core charge
- Replies: 31
- Views: 358142
Re: Core charge
[quote="graeme"]It is now possible to get core charges from the VASP code. This is important for Bader calculations in which most or all of the valance electrons participate with bonding. Getting the core charge density from a PAW calculation requires updating to the latest version of the vasp code ...