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HI All
I want to do some relaxtion about Gd2Zr207 pyrochlore. I chose a primitive cell. However, the result tell me " The distance between some ions is very small,please check the nearest neigbor list in the OUTCAR file.
I HOPE YOU KNOW, WHAT YOU ARE DOING".
I do no idea about that.
Please could you help?
I appreciate it.

Thanks in advance!
Those are INCAR and POSCAR .

SYSTEM = GD2ZR2O7
ISTART = 0 ; ICHARG = 2
ISMEAR = 0 ; SIGA = 0.1
LREAL = Atuo
PERC = Accurate
ENCUT = 400
ALGO = 48
NSIM = 4
LPLANE = .TRUE.
NPAR = 4
ALGO = Very_Fast
LSCALU = .FALSE.
NSW = 60
IBRION = 2
ISIF = 3
SYSTEM = Ga2Zr207
10.52
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 4 14
Direct
0.500000 0.500000 0.500000
0.500000 0.500000 0.000000
0.500000 0.000000 0.500000
0.000000 0.500000 0.500000
0.000000 0.000000 0.000000
0.000000 0.000000 0.500000
0.000000 0.500000 0.000000
0.500000 0.000000 0.000000
0.905000 0.345000 0.345000
0.345000 0.905000 0.905000
0.345000 0.905000 0.905000
0.905000 0.345000 0.905000
0.345000 0.345000 0.905000
0.905000 0.905000 0.345000
0.095000 0.905000 0.095000
0.655000 0.095000 0.655000
0.655000 0.095000 0.095000
0.095000 0.655000 0.655000
0.655000 0.655000 0.095000
0.095000 0.095000 0.655000
0.375000 0.375000 0.375000
0.625000 0.625000 0.625000

Atom number 10 and atom number 11 have the same coordinates:

0.345000 0.905000 0.905000

Please, make it a custom to check your geometry in a viewer before you use it.

Cheers,
/Dan



<span class='smallblacktext'>[ Edited Wed Oct 06 2010, 12:47PM ]</span>

thank you very much.
I am a newcomer on VASP.
I am careless.
I want to say "谢谢“