My Community

Has anybody tried this before? I happened to play with it and found a problem.

I used a 4*8*4 automatic mesh and Berry phase calculation decided 15 irreducible k-points. Then it gave me "internal error in SET_FULL_KPOINTS: KPOINTS_FULL not properly initialised". I guess this is caused by the IBZKPT_HF subroutine cannot go through this. Is there any way to solve this problem? Thanks in advance.

please show your complete INCAR file

INCAR file:

ICHARG = 11
NSW = 0
IBRION = -1
ISPIN = 2
NELM = 50
ENCUT = 450.0
EDIFF = 1.E-04
ISMEAR = 0
SIGMA = 0.1
LHFCALC = .TRUE.
HFSCREEN = 0.2
TIME = 0.4
ALGO = All
LPLANE = .TRUE.
ENCUTFOCK=0
NKRED=2
AEXX＝0.25

LBERRY = .TRUE.
IGPAR = 1
NPPSTR = 5
DIPOL = 0.5 0.5 0.5

KPOINTS file:
utomatic mesh
0
G
4 6 4
0.0 0.0 0.0


The OUTCAR stops at:
Subroutine IBZKPT returns following result:
===========================================

Found 15 irreducible k-points:

Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.125000 0.000000 2.000000
0.000000 0.250000 0.000000 2.000000
0.000000 0.375000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.250000 2.000000
0.000000 0.125000 0.250000 4.000000
0.000000 0.250000 0.250000 4.000000
0.000000 0.375000 0.250000 4.000000
0.000000 0.500000 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.125000 0.500000 2.000000
0.000000 0.250000 0.500000 2.000000
0.000000 0.375000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000

Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.213477 0.000000 2.000000
0.000000 0.426954 0.000000 2.000000
0.000000 0.640431 0.000000 2.000000
0.000000 0.853909 0.000000 1.000000
-0.003860 0.000000 0.257593 2.000000
-0.003860 0.213477 0.257593 4.000000
-0.003860 0.426954 0.257593 4.000000
-0.003860 0.640431 0.257593 4.000000
-0.003860 0.853909 0.257593 2.000000
-0.007721 0.000000 0.515185 1.000000
-0.007721 0.213477 0.515185 2.000000
-0.007721 0.426954 0.515185 2.000000
-0.007721 0.640431 0.515185 2.000000
-0.007721 0.853909 0.515185 1.000000

and the error is:
internal error in SET_FULL_KPOINTS: KPOINTS_FULL not properly initialised

I'm also getting the same error. Did you ever figured out a solution or workaround?

Thanks

I was getting the same error when using LBERRY to do polarization calculations. Then I switched to using LCALCPOL for this task and this solved the problem, at least for my system.

Oswaldo Dieguez
<span class='smallblacktext'>[ Edited Fri Dec 09 2011, 01:47PM ]</span>