atoms shifted ? question about CHGCAR

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
nus11

atoms shifted ? question about CHGCAR

#1 Post by nus11 » Mon Dec 04, 2006 9:17 pm

Hello, everyone
I was reading the CHGCAR file and plot the contourplot of the charge density.Because of the symmetry,the charge desity is centered around atoms. however, I found that the atoms are somehow shifted in one direction. For example, when I look at the fractional positions of one atom in CHGCAR file, it is close to the origin, however, in the contourplot plotted using data from CHGCAR file, that atom is shifted in x direction by some amount.(not negligible)

what might be the problem?
My idea is there are two setups, one is the location of atoms and another is the mesh nx*ny*nz in the CHGCAR file, how are these two related?

thanks a lot
Last edited by nus11 on Mon Dec 04, 2006 9:17 pm, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

atoms shifted ? question about CHGCAR

#2 Post by admin » Tue Dec 05, 2006 2:59 pm

there are two sources of misinterpretation:
1) the data in CHGCAR are written as
(((CHG(nx,ny,nz),nx=1,ngx),ny=1,ngy), nz=1,ngz)
2) transform the positions written in CONTCAR back to positions in
carthesian coordinates (or, alternatively have a look in OUTCAR) .
Last edited by admin on Tue Dec 05, 2006 2:59 pm, edited 1 time in total.

Post Reply