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Inconsistence between CHGCAR & ELFCAR

Posted: Mon Jul 23, 2012 5:26 am
by xuzp
Hi all:
Using VMD as the visualization tool, I found that the CHGCAR & ELFCAR potted are contrastively different as shown in the attached figure. Looks like there are some translation and rotation. The cores in CHGCAR coincide with POSCAR, but ELFCAR is not in its right position.
Could anyone tell me what causes this difference and how to resolve it by following the way CHGCAR is plotted?
Thank you.
Best,
Zhiping
Image
all files related can be found at
http://cel-tsinghua.org/xuzp/resources/vasp_chgelfcar/

Inconsistence between CHGCAR & ELFCAR

Posted: Mon Jul 30, 2012 3:28 pm
by admin
something must have been mixed up, EFLCAR and CHGCAR give the data
with respect to the same atoms' positions, without shifting or rotating the coordinate system.