Inconsistence between CHGCAR & ELFCAR
Posted: Mon Jul 23, 2012 5:26 am
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
all files related can be found at
http://cel-tsinghua.org/xuzp/resources/vasp_chgelfcar/
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
all files related can be found at
http://cel-tsinghua.org/xuzp/resources/vasp_chgelfcar/