Problems running VASP: crashes, internal errors, "wrong" results.
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xuzp
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#1
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by xuzp » 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/
Last edited by
xuzp on Mon Jul 23, 2012 5:26 am, edited 1 time in total.
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admin
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#2
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by admin » Mon Jul 30, 2012 3:28 pm
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.
Last edited by
admin on Mon Jul 30, 2012 3:28 pm, edited 1 time in total.