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!
Error in k-point sampling in G0W0 Calculations
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Error in k-point sampling in G0W0 Calculations
Last edited by ZachTexas on Mon Sep 20, 2010 6:00 pm, edited 1 time in total.
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Error in k-point sampling in G0W0 Calculations
the same error is appeared in my calculation, hope someone can tell me how to solve this error.
Thank you!
Thank you!
Last edited by xiaomatao on Tue Oct 05, 2010 3:05 am, edited 1 time in total.
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Error in k-point sampling in G0W0 Calculations
this is a small bug in vasp.5.2m it will be fixed in vasp.5.2.10
Last edited by admin on Fri Oct 29, 2010 11:22 am, edited 1 time in total.