WARNING:The distance between some ions is very small
Posted: Wed Oct 06, 2010 3:23 am
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
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