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symmetry operation number?

Posted: Tue Nov 02, 2010 2:49 pm
by mina
Hello,
i have run job to calculate ground state,i didn't use 'spgroup'variable and use nsym and symrel but i have an error like this:
input file:
nsppol 2
nspden 2
nspinor 1
spinat 0 0 1
0 0 -1
0 0 0
0 0 0
nsym 24
symrel 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1
1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1
symmorphi 1
nstep 100
ecut 15
iscf 3
toldfe 1.0d-12
nband 20
occopt 1
natom 3
ntypat 3
typat 1 2 3
znucl 83 26 8
xred 0.00000 0.00000 0.00000
0.00000 0.00000 0.22120
0.44300 0.01200 0.95420
acell 5.58132 5.58132 13.87698
angdeg 90 90 120
spgroup 0
brvltt -1
chkprim 0
ngkpt 4 4 4
nshiftk 1
shiftk 0.5 0.5 0.5
tolsym 1.0d-8
and 'ERROR':

chkorthsy: ERROR -
The symmetry operation number 5 does not preserve
vector lengths and angles.
The value of the residual is 4.6579E+04.
Action : modify rprim, acell and/or symrel so that
vector lengths and angles are preserved.
Beware, the tolerance on symmetry operations is very small.

please guide me?what i have to do?
thankyou for your helping.