I wanted to calculate the the band decomposed charge density for one of the bands across all Kpoints and generated the PARCHG and ELFCAR file in two different runs.
I wanted to plot it using VMD/VESTA and i find that i get only the positive density and not the negative density.
I am surprised and wanted to know, if PARCHG and ELFCAR files prodcues only the total charge density rather than Spin UP and Down cases.
I wanted to say that i am beginner for these kind of calculations, and the preconverged wavecar is optained by setting ISPIN=2.
Any suggestions are appreciated.
ELFCAR and PARCHG
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kmkumar
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- Posts: 29
- Joined: Wed Jul 23, 2008 12:03 pm
ELFCAR and PARCHG
Last edited by kmkumar on Wed Sep 21, 2011 1:43 pm, edited 1 time in total.
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akulkarni34
- Newbie
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- Joined: Wed Oct 10, 2012 3:56 am
ELFCAR and PARCHG
Hi,
Did you figure out what the answer to your question was?
Thank you!
Did you figure out what the answer to your question was?
Thank you!
Last edited by akulkarni34 on Wed Dec 12, 2012 10:13 pm, edited 1 time in total.
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maartendft
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- Posts: 38
- Joined: Sun Feb 07, 2010 7:17 pm
- Location: The Hague, Netherlands
ELFCAR and PARCHG
I recently posted a MATLAB-script on this forum for plotting these files, maybe that helps?
Last edited by maartendft on Thu Dec 13, 2012 1:04 am, edited 1 time in total.
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jovisstar
ELFCAR and PARCHG
[quote="akulkarni34"]Hi,
Did you figure out what the answer to your question was?
Thank you![/quote]
Hi,
I am also having the problem, only got positive density using vesta.
Did you know what the problem is?
Did you figure out what the answer to your question was?
Thank you![/quote]
Hi,
I am also having the problem, only got positive density using vesta.
Did you know what the problem is?
Last edited by jovisstar on Thu Dec 13, 2012 6:37 am, edited 1 time in total.