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hi all,
while trying to get the optimized geometry of silicon slab(Si 99),i am getting the error like"The distance between some ions is very small ".can any one help me to figure out themistake?
my POSCAR file is
Si99
1.00000000000000
10.8999000000000000 0.0000000000000000 0.0000000000000000
00.0000000000000000 16.289900000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 20.0000000000000000
99
Selective dynamics
CARTESIAN
5.93 0.50 0.50 F F F
5.93 5.93 0.50 F F F
3.215 3.215 0.50 F F F
8.645 3.215 0.5 F F F
11.36 0.50 0.5 F F F
11.36 5.93 0.50 F F F
14.075 3.215 0.50 F F F
5.93 11.36 0.50 F F F
3.215 8.645 0.5 F F F
11.36 11.36 0.5 F F F
8.645 8.645 0.5 F F F
14.075 8.645 0.5 F F F
7.2875 1.8575 1.8575 T T T
12.7175 1.8575 1.8575 T T T
7.2875 7.2875 1.8575 T T T
12.7175 7.2875 1.8575 T T T
7.2875 12.7175 1.8575 T T T
12.7175 12.7175 1.8575 T T T
5.93 3.215 3.215 T T T
11.36 3.215 3.215 T T T
5.93 8.645 3.215 T T T
11.36 8.645 3.215 T T T
5.93 14.075 3.215 T T T
11.36 14.075 3.215 T T T
4.5725 1.8575 4.5725 T T T
10.0025 1.8575 4.5725 T T T
4.5725 7.2875 4.5725 T T T
10.0025 7.2875 4.5725 T T T
4.5725 12.7175 4.5725 T T T
10.0025 12.7175 4.5725 T T T
5.93 .50 5.93 T T T
11.36 0.5 5.93 T T T
5.93 5.93 5.93 T T T
11.36 5.93 5.93 T T T
5.93 11.36 5.93 T T T
11.36 11.36 5.93 T T T
3.215 3.215 5.93 T T T
8.645 3.215 5.93 T T T
14.075 3.215 5.93 T T T
3.215 8.645 5.93 T T T
8.645 8.645 5.93 T T T
14.075 8.645 5.93 T T T
4.5725 4.5725 1.8575 T T T
10.0025 4.5725 1.8575 T T T
4.5725 10.0025 1.8575 T T T
10.0025 10.0025 1.8575 T T T
7.2875 4.5725 4.5725 T T T
12.7175 4.5725 4.5725 T T T
7.2875 10.0025 4.5725 T T T
12.7175 10.0025 4.5725 T T T
3.215 0.5 3.215 T T T
8.645 0.5 3.215 T T T
14.075 0.5 3.215 T T T
3.215 5.93 3.215 T T T
8.645 5.93 3.215 T T T
14.075 5.93 3.215 T T T
3.215 11.36 3.215 T T T
8.645 11.36 3.215 T T T
14.075 11.36 3.215 T T T
5.93 16.79 .50 F F F
11.36 16.79 .5 F F F
5.93 22.22 .5 F F F
11.36 22.22 .5 F F F
3.215 14.075 .5 F F F
3.21 8.645 14.075 .5 F F F
8.645 19.505 .5 F F F
14.075 14.075 .5 F F F
14.075 19.505 .5 F F F
7.2875 18.1475 1.8575 T T T
12.7175 18.1475 1.8575 T T T
4.5725 15.4325 1.8575 T T T
4.5725 20.8625 1.8575 T T T
10.0025 15.4325 1.8575 T T T
10.0025 20.8625 1.8575 T T T
5.93 19.505 3.215 T T T
11.36 19.505 3.215 T T T
3.215 16.79 3.215 T T T
3.215 22.22 3.215 T T T
8.645 16.79 3.215 T T T
8.645 22.22 3.215 T T T
14.075 16.79 3.215 T T T
14.075 22.22 3.215 T T T
4.5725 18.1475 4.5725 T T T
10.0025 18.1475 4.5725 T T T
7.2875 15.4325 4.5725 T T T
7.2875 20.8625 4.5725 T T T
12.7175 15.4325 4.5725 T T T
12.7175 20.8625 4.5725 T T T
5.93 16.79 5.93 T T T
11.36 16.79 5.93 T T T
5.93 22.22 5.93 T T T
11.36 22.22 5.93 T T T
3.215 14.075 5.93 T T T
..............................
KPOINTS
Automatic mesh

0

Auto

15

please check the atoms which are too close (the distances are written in OUTCAR) and correct their positions