Magnetic Moment

Bader charge density analysis

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lanli2007
Posts: 4
Joined: Mon Aug 11, 2008 7:04 pm

Magnetic Moment

Post 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
andri
Site Admin
Posts: 117
Joined: Tue Apr 26, 2005 6:20 am

Re: Magnetic Moment

Post 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.
lanli2007
Posts: 4
Joined: Mon Aug 11, 2008 7:04 pm

Re: Magnetic Moment

Post by lanli2007 »

thanks! where can i find the "split_chg.sh" script?
andri
Site Admin
Posts: 117
Joined: Tue Apr 26, 2005 6:20 am

Re: Magnetic Moment

Post by andri »

It should be in the vtstscripts tarball. Download the latest one from the website ... http://theory.cm.utexas.edu/vtsttools/downloads/
lanli2007
Posts: 4
Joined: Mon Aug 11, 2008 7:04 pm

Re: Magnetic Moment

Post 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
lanli2007
Posts: 4
Joined: Mon Aug 11, 2008 7:04 pm

Re: Magnetic Moment

Post by lanli2007 »

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

thanks
panwang
Posts: 1
Joined: Tue Oct 21, 2014 12:46 pm

Re: Magnetic Moment

Post 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!
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