zero volume : can anyone check my poscar?
Posted: Mon Jun 06, 2011 3:27 am
Hi.
I wonder if someone can check my POSCAR.
I keep receiving below message which I guess there's something wrong with my POSCAR.
| The distance between some ions is very small |
| please check the nearest neigbor list in the OUTCAR file |
Thank you.
si wire 3by2 2v 110 with H
5.4310
3.5355 0.0000 0.0000
0.0000 4.0000 0.0000
0.0000 0.0000 0.7071
32 24
Direct
0.0000 0.0000 0.0000
0.0000 0.2500 0.3536
0.3536 0.5000 0.3536
0.3536 0.7500 0.0000
0.7071 0.0000 0.0000
0.7071 0.2500 0.3536
1.0607 0.5000 0.3536
1.0607 0.7500 0.0000
1.4142 0.0000 0.0000
1.4142 0.2500 0.3536
1.7678 0.5000 0.3536
1.7678 0.7500 0.0000
2.1213 0.0000 0.0000
2.1213 0.2500 0.3536
0.0000 1.0000 0.0000
0.0000 1.2500 0.3536
0.3536 1.5000 0.3536
0.3536 1.7500 0.0000
0.7071 1.0000 0.0000
0.7071 1.2500 0.3536
1.0607 1.5000 0.3536
1.0607 1.7500 0.0000
1.4142 1.0000 0.0000
1.4142 1.2500 0.3536
1.7678 1.5000 0.3536
1.7678 1.7500 0.0000
2.1213 1.0000 0.0000
2.1213 1.2500 0.3536
0.0000 2.0000 0.0000
0.7071 2.0000 0.0000
1.4142 2.0000 0.0000
2.1213 2.0000 0.0000
-0.2236-0.1580 0.0000
0.2236-0.1580 0.0000
0.0000 2.1580 0.2236
0.0000 2.1580-0.2236
-0.2236 1.8420 0.0000
0.4835-0.1580 0.0000
0.9307-0.1580 0.0000
0.7071 2.1580 0.2236
0.7071 2.1580-0.2236
1.1906-0.1580 0.0000
1.6378-0.1580 0.0000
1.4142 2.1580 0.2236
1.4142 2.1580-0.2236
2.3449 0.4080 0.3536
-0.2236 0.4080 0.3536
2.3449 0.8420 0.0000
2.3449 1.4080 0.3536
-0.2236 0.8420 0.0000
-0.2236 1.4080 0.3536
1.8977-0.1580 0.0000
2.3449-0.1580 0.0000
2.1213 2.1580 0.2236
2.1213 2.1580-0.2236
2.3449 1.8420 0.0000
I wonder if someone can check my POSCAR.
I keep receiving below message which I guess there's something wrong with my POSCAR.
| The distance between some ions is very small |
| please check the nearest neigbor list in the OUTCAR file |
Thank you.
si wire 3by2 2v 110 with H
5.4310
3.5355 0.0000 0.0000
0.0000 4.0000 0.0000
0.0000 0.0000 0.7071
32 24
Direct
0.0000 0.0000 0.0000
0.0000 0.2500 0.3536
0.3536 0.5000 0.3536
0.3536 0.7500 0.0000
0.7071 0.0000 0.0000
0.7071 0.2500 0.3536
1.0607 0.5000 0.3536
1.0607 0.7500 0.0000
1.4142 0.0000 0.0000
1.4142 0.2500 0.3536
1.7678 0.5000 0.3536
1.7678 0.7500 0.0000
2.1213 0.0000 0.0000
2.1213 0.2500 0.3536
0.0000 1.0000 0.0000
0.0000 1.2500 0.3536
0.3536 1.5000 0.3536
0.3536 1.7500 0.0000
0.7071 1.0000 0.0000
0.7071 1.2500 0.3536
1.0607 1.5000 0.3536
1.0607 1.7500 0.0000
1.4142 1.0000 0.0000
1.4142 1.2500 0.3536
1.7678 1.5000 0.3536
1.7678 1.7500 0.0000
2.1213 1.0000 0.0000
2.1213 1.2500 0.3536
0.0000 2.0000 0.0000
0.7071 2.0000 0.0000
1.4142 2.0000 0.0000
2.1213 2.0000 0.0000
-0.2236-0.1580 0.0000
0.2236-0.1580 0.0000
0.0000 2.1580 0.2236
0.0000 2.1580-0.2236
-0.2236 1.8420 0.0000
0.4835-0.1580 0.0000
0.9307-0.1580 0.0000
0.7071 2.1580 0.2236
0.7071 2.1580-0.2236
1.1906-0.1580 0.0000
1.6378-0.1580 0.0000
1.4142 2.1580 0.2236
1.4142 2.1580-0.2236
2.3449 0.4080 0.3536
-0.2236 0.4080 0.3536
2.3449 0.8420 0.0000
2.3449 1.4080 0.3536
-0.2236 0.8420 0.0000
-0.2236 1.4080 0.3536
1.8977-0.1580 0.0000
2.3449-0.1580 0.0000
2.1213 2.1580 0.2236
2.1213 2.1580-0.2236
2.3449 1.8420 0.0000