Error in k-point sampling in G0W0 Calculations
Posted: Mon Sep 20, 2010 6:00 pm
Hello,
I am running a simple G0W0 test for a two-atom silicon cell. I generate a WAVEDER file in the first step. In the second step the calculation runs fine until I get the following error:
calculate QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 1
internal ERROR in RE_READ_KPOINTS_RD: the new k-point set for the reduced symmetry case does not contain all original k-points. Try to switch off symmetry
I am already running with ISYM=0 for steps 1 and 2. I am unclear what the error is in relation to. Here are my INCAR and KPOINTS files for this second step where the error occurs:
INCAR:
SYSTEM = Si
IBRION=3
POTIM=0.
ISYM=0
ISMEAR=0
#ISPIN=2
SIGMA=0.05
NSW=0
EDIFF=1.0E-07
EDIFFG=-0.01
PREC=Normal
LWAVE=.FALSE.
LCHARG=.TRUE.
LREAL=.FALSE.
NBANDS=96
LOPTICS=.TRUE.
ALGO=GW0
NOMEGA=50
PRECFOCK=Normal
KPOINTS:
Automatic Mesh
0
Gamma
9 9 9
0. 0. 0.
Thank you!
I am running a simple G0W0 test for a two-atom silicon cell. I generate a WAVEDER file in the first step. In the second step the calculation runs fine until I get the following error:
calculate QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 1
internal ERROR in RE_READ_KPOINTS_RD: the new k-point set for the reduced symmetry case does not contain all original k-points. Try to switch off symmetry
I am already running with ISYM=0 for steps 1 and 2. I am unclear what the error is in relation to. Here are my INCAR and KPOINTS files for this second step where the error occurs:
INCAR:
SYSTEM = Si
IBRION=3
POTIM=0.
ISYM=0
ISMEAR=0
#ISPIN=2
SIGMA=0.05
NSW=0
EDIFF=1.0E-07
EDIFFG=-0.01
PREC=Normal
LWAVE=.FALSE.
LCHARG=.TRUE.
LREAL=.FALSE.
NBANDS=96
LOPTICS=.TRUE.
ALGO=GW0
NOMEGA=50
PRECFOCK=Normal
KPOINTS:
Automatic Mesh
0
Gamma
9 9 9
0. 0. 0.
Thank you!