CHGCAR file

Message

beyza · #1 Post by **beyza** » Tue Jul 13, 2010 9:36 am

Dear Vaspusers,

how can i read rho(x), rho(y), rho(z) values from CHGCAR file seperately?
What is the algorithm that VASP used to write datas to CHGCAR file?

Best regards,

Beyza

forsdan · #2 Post by **forsdan** » Tue Jul 13, 2010 11:02 am

The way the CHGCAR file is written is stated in the manual:

http://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html

There have also been multiple threads on the format structure. So for a more elobaration on the format, please just search the forum threads.

Cheers,
/Dan

beyza · #3 Post by **beyza** » Thu Jul 15, 2010 11:27 am

Thank you for your advice but,
what does it mean that the x index is the fastest index, and the z index is the slowest index that written in manual?
How can i exactly read rho(x), rho(y) and rho(z) from CHGCAR file?
Which one is rho(x), rho(y) and rho(z) in CHGCAR file?

Best regards

Beyza

metosa · #4 Post by **metosa** » Mon Aug 09, 2010 7:35 pm

you can examine my read_chg.m matlab function which i use to plot average charge density profile along z-direction. Just copy all the files at http://unam.bilkent.edu.tr/mt2/random/read_chg/ into your computer and type chg_profile in matlab or octave console.

Mehmet

hanyuhonest · #5 Post by **hanyuhonest** » Sat Aug 14, 2010 11:53 am

Dear everyone~
I find there have many negative values in my CHGCAR file,I wonder know why?Dos any body have gain the same situation,how to deal with it?
thank you!
<span class='smallblacktext'>[ Edited Sat Aug 14 2010, 03:32PM ]</span>