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Internal error in subroutine LATTYP:

Posted: Thu Mar 08, 2012 6:23 pm
by hpaudel
Dear VASP users,

I am simulating for a bulk of PbTe. Each time I run the job I get the following error message in the error file:

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

I need to dope PbTe with other atoms. So I made a supercell. Before doping I ran only for PbTe by making a supercell. It has a fcc structure. Following is my POSCAR file (lattice vectors are doubled).

SYSTEM = PbTe
1.00000000000000
6.55000000 6.55000000 0.00000000
0.00000000 6.55000000 6.55000000
6.55000000 0.00000000 6.55000000
8 7
Cartesian
0.00000000 0.00000000 0.00000000 #Pb
3.27500000 0.00000000 3.27500000 #Pb
6.55000000 3.27500000 3.27500000 #Pb
3.27500000 6.55000000 3.27500000 #Pb
6.55000000 6.55000000 6.55000000 #Pb
3.27500000 3.27500000 0.00000000 #Pb
0.00000000 3.27500000 3.27500000 #Pb
3.27500000 3.27500000 6.55000000 #Pb
0.00000000 3.27500000 0.00000000 #Te
3.27500000 0.00000000 0.00000000 #Te
0.00000000 0.00000000 3.27500000 #Te
3.27500000 3.27500000 3.27500000 #Te
6.55000000 6.55000000 3.27500000 #Te
6.55000000 3.27500000 6.55000000 #Te
3.27500000 6.55000000 6.55000000 #Te

What would be the solution for this problem? are the atom coordinates ok? Because I also had a following message in the OUTCAR file:

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


Thank you.

Internal error in subroutine LATTYP:

Posted: Fri Mar 09, 2012 2:29 pm
by admin
Your POSCAR is not OK. (Te1 Te6) (Te2 Te7) (Te3 Te5) are in identical positions,
coordinates of Te1 + z-vector = Te6
coordinates of Te2 + y-vector = Te7
coordinates of Te3 + x-vector = Te5