Dear Graeme,
Thanks very much for the reply.
I checked the .cube file grid points are found only on one side of the boundary, i.e. no
repeatitive grid points due to using PBC.
I noticed that all-electron density is very sharply peaked at ion positions, the error
in total charge was even worse using ...
Search found 2 matches
- Wed Jan 09, 2008 9:58 pm
- Forum: Bader
- Topic: Bader analysis with all-electron charge density possible ?
- Replies: 2
- Views: 12239
- Wed Jan 09, 2008 10:14 am
- Forum: Bader
- Topic: Bader analysis with all-electron charge density possible ?
- Replies: 2
- Views: 12239
Bader analysis with all-electron charge density possible ?
Dear everyone,
I've been trying to get Bader charges for a Fe/MgO system. The system size is
5.42 by 5.42 by 38.61 Angstrom, the best grid I used is 300x300x2100. I used
EXCITING, which is a all-electron FP-LAPW code, to get the all-electron charge
density. The system has 192 electrons, however ...
I've been trying to get Bader charges for a Fe/MgO system. The system size is
5.42 by 5.42 by 38.61 Angstrom, the best grid I used is 300x300x2100. I used
EXCITING, which is a all-electron FP-LAPW code, to get the all-electron charge
density. The system has 192 electrons, however ...