error during Born effective charge calculation : internal error in GENERATE_KPOINTS_TRANS: G vector
Posted: Sun Oct 28, 2012 11:08 am
Hi,
I received an error message in the output file as follow when I calculated the Born effective charges.
internal error in GENERATE_KPOINTS_TRANS: G vector not found 113 0 3 0 0 -3 0 1 mkpoints_change.F
Then the job died.
However,I didn't encounter any problem as I do the same thing for PbTiO3 calculation. Both jobs are run by VASP 5.2
My input files are as follow:
INCAR
System = Tetra-SBN
RWIGS=2.138 1.979 1.503 0.741
LCALCPOL=.TRUE.
NPAR = 1
ISMEAR = 0
PREC = Med
EDIFF= 1E-6
DIPOL =0.125 0.125 0.125
KPOINTS
K-POINTS
0
Mk
6 6 6
0.5 0.5 0.5
How can I solve it?
Thanks.
Jordan
I received an error message in the output file as follow when I calculated the Born effective charges.
internal error in GENERATE_KPOINTS_TRANS: G vector not found 113 0 3 0 0 -3 0 1 mkpoints_change.F
Then the job died.
However,I didn't encounter any problem as I do the same thing for PbTiO3 calculation. Both jobs are run by VASP 5.2
My input files are as follow:
INCAR
System = Tetra-SBN
RWIGS=2.138 1.979 1.503 0.741
LCALCPOL=.TRUE.
NPAR = 1
ISMEAR = 0
PREC = Med
EDIFF= 1E-6
DIPOL =0.125 0.125 0.125
KPOINTS
K-POINTS
0
Mk
6 6 6
0.5 0.5 0.5
How can I solve it?
Thanks.
Jordan