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
zero volume : can anyone check my poscar?
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zero volume : can anyone check my poscar?
Last edited by tube77 on Mon Jun 06, 2011 3:27 am, edited 1 time in total.
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zero volume : can anyone check my poscar?
Very weird input. You have to leave a space between number and minus sign (bottom part of coordinates). Are you sure they are fractional coordinates anyway?
Cheers,
Alex
Cheers,
Alex
Last edited by alex on Mon Jun 06, 2011 10:58 am, edited 1 time in total.
zero volume : can anyone check my poscar?
Thank you Alex.
As you mentioned, the problem was from the coordinate system.
I simply switch Direct to Cartesian then it runs.
I appreciate again.
As you mentioned, the problem was from the coordinate system.
I simply switch Direct to Cartesian then it runs.
I appreciate again.
Last edited by tube77 on Tue Jun 07, 2011 2:54 am, edited 1 time in total.