Cell Volume 0

Message

TAT · #1 Post by **TAT** » Sun Dec 02, 2007 10:35 pm

Hi,
I am trying to simulate monoatomic layer in a cell. The POSCAR looks as
Test run
1.00000000000000
4.92 0.00 0.00
2.46 4.26 0.00
0.00 0.00 8.00
15
Cartessian
0.00 0.00 4
1.64 0.00 4
3.28 0.00 4
4.92 0.00 4
0.82 1.42 4
2.46 1.42 4
4.10 1.42 4
5.74 1.42 4
1.64 2.84 4
3.28 2.84 4
6.56 2.84 4
2.46 4.26 4
4.10 4.26 4
5.74 4.26 4
7.38 4.26 4

When I try to run it I get the following error

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| 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 |
| |
-----------------------------------------------------------------------------

VERY BAD NEWS! internal error in subroutine LATTYP:
Cellvolume is zero ! -3

VERY BAD NEWS! internal error in subroutine LATTYP:
Cellvolume is zero ! -3

VERY BAD NEWS! internal error in subroutine LATTYP:
Cellvolume is zero ! -3

VERY BAD NEWS! internal error in subroutine LATTYP:
Cellvolume is zero ! -3

Any Ideas? I don't know whats happening. I would appreciate any help

lcyin · #2 Post by **lcyin** » Mon Dec 03, 2007 6:39 am

If you check your POSCAR carefully, you will find that atom 1 (0.00 0.00 4) locates in the same position of atom 4 (4.92 0.00 4). Please make clear how large supercell you want to deal with.

TAT · #3 Post by **TAT** » Mon Dec 03, 2007 5:53 pm

Thanks a lot. I understood my mistake.