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Magnetic Moment
Posted: Mon Aug 11, 2008 7:50 pm
by lanli2007
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
Re: Magnetic Moment
Posted: Mon Aug 11, 2008 10:33 pm
by andri
If you are running VASP, the CHGCAR file is in two part after using ISPIN = 2. The top half is the total sping, and the lower half is the magnetization. You can use the "split_chg.sh" script to split the CHGCAR file. The top half is in cf1 and the bottom in cf2. Both are of regular CHGCAR format so you can run Bader analysis on them.
Re: Magnetic Moment
Posted: Tue Aug 12, 2008 6:09 pm
by lanli2007
thanks! where can i find the "split_chg.sh" script?
Re: Magnetic Moment
Posted: Tue Aug 12, 2008 6:21 pm
by andri
It should be in the vtstscripts tarball. Download the latest one from the website ...
http://theory.cm.utexas.edu/vtsttools/downloads/
Re: Magnetic Moment
Posted: Tue Aug 12, 2008 7:12 pm
by lanli2007
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
Re: Magnetic Moment
Posted: Tue Aug 12, 2008 7:19 pm
by lanli2007
sorry for the stupid question i asked before. it has been sorted out. everying runs fine.
thanks
Re: Magnetic Moment
Posted: Fri Oct 24, 2014 1:56 pm
by panwang
[quote="lanli2007"]sorry for the stupid question i asked before. it has been sorted out. everying runs fine.
thanks[/quote]
I am also running the script, there is one wrong message shown "Input file :: "CHGCAR"
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: illegal character: S
Total spin (file "cf1" )
sed: -e expression #1, char 4: unexpected `,'
Magneticzatition (file "cf2") ".please give me a hand to solve this problem.Thank you!