Search found 3 matches

by zwmiracle
Tue Jan 22, 2013 3:54 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 65654

Re: Core charge

oh Many many thanks ! ^_^
by zwmiracle
Tue Jan 08, 2013 8:18 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 65654

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 versio...
by zwmiracle
Tue Jan 08, 2013 8:10 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 65654

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 ...