Zero Volume Error

Message

darkad · #1 Post by **darkad** » Wed Jan 24, 2007 7:33 am

Hey guys I need some advice...

I was doing normal small supercell structures till I try a 24atoms

my POSCAR:

Y9Si15
1.0000000000
5.7645000000 3.3281000000 0.0000000000
-5.7645000000 3.3281000000 0.0000000000
0.0000000000 0.0000000000 12.428262000
9 15
D
0.3333330000 -0.3333330000 0.0000000000
0.6666513097 0.3333186431 0.0000000000
0.9999853097 -0.0000153569 0.0000000000

0.3333330000 -0.3333330000 1.0000000000
0.6666513097 0.3333186431 1.0000000000
0.9999853097 -0.0000153569 1.0000000000

0.3333330000 -0.3333330000 2.0000000000
0.6666513097 0.3333186431 2.0000000000
0.9999853097 -0.0000153569 2.0000000000

0.3333230843 0.3333228843 0.5000000000
0.3333283255 -0.0000049412 0.5000000000

0.6666616255 -0.3333382412 0.5000000000
0.9999896843 -0.3333437157 0.5000000000
0.9999799352 0.3333134019 0.5000000000

0.3333230843 0.3333228843 1.5000000000
0.3333283255 -0.0000049412 1.5000000000
0.6666563843 -0.0000104157 1.5000000000
0.6666616255 -0.3333382412 1.5000000000
0.9999799352 0.3333134019 1.5000000000

0.3333283255 -0.0000049412 2.5000000000
0.6666563843 -0.0000104157 2.5000000000
0.6666616255 -0.3333382412 2.5000000000
0.9999896843 -0.3333437157 2.5000000000
0.9999799352 0.3333134019 2.5000000000

then my using nohup function, my nohup.out shows:

k= 5
vasp.4.6.21 23Feb03 complex
POSCAR found : 2 types and 24 ions
LDA part: xc-table for Pade appr. of Perdew

-----------------------------------------------------------------------------
| |
| 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
k= 6
vasp.4.6.21 23Feb03 complex
POSCAR found : 2 types and 24 ions
LDA part: xc-table for Pade appr. of Perdew

-----------------------------------------------------------------------------
| |
| 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

what could be the problem? any advice will be precious to me!
I did not change the INCAR parameters except for calculating it in real space as required due to the large cell size...
<span class='smallblacktext'>[ Edited ]</span>

#2 Post by **admin** » Wed Jan 24, 2007 1:19 pm

your POSCAR is unreasonable, you put several atoms on exactly the same lattice sites

Danny · #3 Post by **Danny** » Fri Jan 26, 2007 6:05 pm

since you are using Direct coordinates the z-values 0,1,2,3,.. are all the same(as are 0.5,1.5,2.5,...).
You'll have to recalculate your z-positions they must be values from 0--->1.

Danny

darkad · #4 Post by **darkad** » Mon Jan 29, 2007 4:50 am

ah I got it..thanks. should be obvious.

well thanks to all who read..