Hello every one.
I would like to plot the electron density. what command put i in the incar file and what i use to visualise the electron density?
Thank you in advance.
pressure unity
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rghomari
pressure unity
Last edited by rghomari on Sat Jan 10, 2009 12:06 am, edited 1 time in total.
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forsdan
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pressure unity
By default LCHARG = .TRUE. , and the charge density will be written to the CHGCAR-file at the end of the run (and also the CHG-file every 10th step). So unless you have changed LCHARG to .FALSE. these files should be written to the disk.
To visualize the charge densities there are a number of available alternatives, e.g.:
VMD: http://www.ks.uiuc.edu/Research/vmd/
Convert the CHGCAR-file into xsf-format and then read it with XCrySDen (http://www.xcrysden.org/ )
MATLAB: Write a script that reads the CHGCAR (or CHG) file.
The structure of the CHGCAR file is explained in the manual: http://cms.mpi.univie.ac.at/vasp/vasp/node66.html
Hope this helps.
Cheers
/Dan
<span class='smallblacktext'>[ Edited Sat Jan 10 2009, 04:21PM ]</span>
To visualize the charge densities there are a number of available alternatives, e.g.:
VMD: http://www.ks.uiuc.edu/Research/vmd/
Convert the CHGCAR-file into xsf-format and then read it with XCrySDen (http://www.xcrysden.org/ )
MATLAB: Write a script that reads the CHGCAR (or CHG) file.
The structure of the CHGCAR file is explained in the manual: http://cms.mpi.univie.ac.at/vasp/vasp/node66.html
Hope this helps.
Cheers
/Dan
<span class='smallblacktext'>[ Edited Sat Jan 10 2009, 04:21PM ]</span>
Last edited by forsdan on Sat Jan 10, 2009 10:38 am, edited 1 time in total.