Search found 4 matches

by lanli2007
Tue Aug 12, 2008 7:19 pm
Forum: Bader
Topic: Magnetic Moment
Replies: 6
Views: 33242

Re: Magnetic Moment

sorry for the stupid question i asked before. it has been sorted out. everying runs fine.

thanks
by lanli2007
Tue Aug 12, 2008 7:12 pm
Forum: Bader
Topic: Magnetic Moment
Replies: 6
Views: 33242

Re: Magnetic Moment

i am running the script, but it seems to stop running. there is only one message shown "Input file :: """. the scrip does not go ahead. does it take a long time to seperate the CHGCAR file? or do i need to change something on the script?

thanks
by lanli2007
Tue Aug 12, 2008 6:09 pm
Forum: Bader
Topic: Magnetic Moment
Replies: 6
Views: 33242

Re: Magnetic Moment

thanks! where can i find the "split_chg.sh" script?
by lanli2007
Mon Aug 11, 2008 7:50 pm
Forum: Bader
Topic: Magnetic Moment
Replies: 6
Views: 33242

Magnetic Moment

Hi All!

Runing Bader with CHGCAR, I can get the charge on each atom from ACF.dat. what about the magnetic moment (spin_up - spin_down) of the atom? What shall I do?

thanks