Search found 3 matches
- Wed May 26, 2010 9:34 am
- Forum: Bader
- Topic: weird charge
- Replies: 4
- Views: 12136
Re: weird charge
if i just enter "bader CHGCAR",what do the datas mean? is it right or wrong?
- Wed May 26, 2010 4:24 am
- Forum: Bader
- Topic: weird charge
- Replies: 4
- Views: 12136
Re: weird charge
you didn't add core charge.i just wanted valence charge.does it muse add core charge?
- Wed May 26, 2010 3:21 am
- Forum: Bader
- Topic: weird charge
- Replies: 4
- Views: 12136
weird charge
after i calcuted the pdos of one Ag doping in the first layer of Mg surface which has 5 layers,i entered “bader CHGCAR”,then came out the result following as
# X Y Z CHARGE MIN DIST ATOMIC VOL
-------------------------------------------------------------------------------
-
1 3.6778 3.1843 10 ...
# X Y Z CHARGE MIN DIST ATOMIC VOL
-------------------------------------------------------------------------------
-
1 3.6778 3.1843 10 ...