internal error in subroutine PRICEL

Message

tjiang7 · #1 Post by **tjiang7** » Tue Feb 08, 2011 3:12 pm

Hi everyone,
I encounter a problem with POSCAR setup, wonder if anybody can help me out. I ran a small Li V O system successfully, however, when I extend original cell to 2 by 3 by 1 larger cell, vasp quit quickly after initialization, the log file reads:

VERY BAD NEWS! internal error in subroutine PRICEL (probably precision problem, try to change SYMPREC in INCAR?):
...
Sorry, number of cells and number of vectors did not agree. 6

I learned somebody has posted same problem before in this forum, and was advised to vary SYMPREC but turned out to be not working. I have varied SYMPREC from 0.01 to E-8, but no help. Can somebody help me out?

#2 Post by **admin** » Wed Feb 09, 2011 3:10 pm

please show your POSCAR data and the k-mesh you use!

juhL · #3 Post by **juhL** » Fri Dec 02, 2011 3:40 pm

Hi,

same problem here using vasp.5.2.11:

1 Graphene_4x4
2 1.0
3 +9.8552750916 +0.0000000000 +0.0000000000
4 -4.9276375456 +8.5344592656 +0.0000000000
5 +0.0000000000 +0.0000000000 +10.0000000000
6 C
7 32
8 Cartesian
9 +1.2319093865 +2.1335552924 +5.0000000000
10 +1.2319093863 +0.7111235853 +5.0000000000
11 +0.0000000001 +4.2671701088 +5.0000000000
12 -0.0000000001 +2.8447384017 +5.0000000000
13 -1.2319093863 +6.4007849252 +5.0000000000
14 -1.2319093865 +4.9783532181 +5.0000000000
15 -2.4638187727 +8.5343997416 +5.0000000000
16 -2.4638187729 +7.1119680345 +5.0000000000
17 +3.6957281594 +2.1335552924 +5.0000000000
18 +3.6957281592 +0.7111235853 +5.0000000000
19 +2.4638187730 +4.2671701088 +5.0000000000
20 +2.4638187728 +2.8447384017 +5.0000000000
21 +1.2319093866 +6.4007849252 +5.0000000000
22 +1.2319093864 +4.9783532181 +5.0000000000
23 +0.0000000002 +8.5343997416 +5.0000000000
24 +0.0000000000 +7.1119680345 +5.0000000000
25 +6.1595469323 +2.1335552924 +5.0000000000
26 +6.1595469321 +0.7111235853 +5.0000000000
27 +4.9276375459 +4.2671701088 +5.0000000000
28 +4.9276375457 +2.8447384017 +5.0000000000
29 +3.6957281595 +6.4007849252 +5.0000000000
30 +3.6957281593 +4.9783532181 +5.0000000000
31 +2.4638187731 +8.5343997416 +5.0000000000
32 +2.4638187729 +7.1119680345 +5.0000000000
33 +8.6233657052 +2.1335552924 +5.0000000000
34 +8.6233657050 +0.7111235853 +5.0000000000
35 +7.3914563188 +4.2671701088 +5.0000000000
36 +7.3914563186 +2.8447384017 +5.0000000000
37 +6.1595469324 +6.4007849252 +5.0000000000
38 +6.1595469322 +4.9783532181 +5.0000000000
39 +4.9276375460 +8.5343997416 +5.0000000000
40 +4.9276375458 +7.1119680345 +5.0000000000

KPOINTS:
1 Graphene_4x4
2 0
3 M
4 5 5 1
5 0 0 0

i tried different K-point mesh sizes (6x6x1) and the Gamma centered mesh as well.

The precise error is:

VERY BAD NEWS! internal error in subroutine PRICEL (probably precision problem, try to change SYMPREC in INCAR ?): Sorry, number of cells and number of vectors did not agree. 4

in the case of the 4x4 cell,

VERY BAD NEWS! internal error in subroutine PRICEL (probably precision problem, try to change SYMPREC in INCAR ?):
Sorry, number of cells and number of vectors did not agree. 2

in the case of a 2x2 cell,

all odd multiples of the converged 1x1 cell are optimized without problem (3x3,5x5,7x7).

#4 Post by **admin** » Fri Dec 02, 2011 5:25 pm

Check the post:
http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?3.10201