My Community

Hi,
I am running GW calculations in VASP, and come across two problems：

1. kpoints：
I used a hexagonal cell, with GAMMA 3x3x1 kpoint-grid. The following info is printed out in OUTCAR:
KPOINTS: Automatic mesh

Automatic generation of k-mesh.

Subroutine IBZKPT returns following result:
===========================================

Found 5 irreducible k-points:

Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000

Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.067372 -0.038897 0.000000 2.000000
0.067372 0.038897 0.000000 2.000000
0.134745 0.000000 0.000000 2.000000
0.000000 0.077795 0.000000 2.000000


Subroutine IBZKPT_HF returns following result:
==============================================

Found 9 k-points in 1st BZ
the following 9 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 1
0.333333 0.000000 0.000000 2
0.000000 0.333333 0.000000 3
0.333333 0.333333 0.000000 4
-0.333333 0.333333 0.000000 5
-0.333333 0.000000 0.000000 2
0.000000 -0.333333 0.000000 3
-0.333333 -0.333333 0.000000 4
0.333333 -0.333333 0.000000 5

The number of kpoints in IBZKPT_HF is more than IBZKPT.
And the following error message appear after the run:
"
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"

ISYM is already set to 0. I would appreciate it if anyone tell me what is wrong.

2. WAVEDER file missing:
I have come across this error a few times:
"
The derivative of the wavefunctions with respect to k (WAVEDER)
can not be found. You must redo the groundstate calculations
using LOPTICS=.TRUE. in order to write the WAVEDER file.
"
But the WAVEDER file is actually in the directory with the WAVECAR file (it reads the WAVECAR).

There are cases where both of them are read in. But for some, they just cannot find the WAVEDER. I also check the calculation generating the WAVEDER: no error message was given. So I assume the WAVEDER is correctly written. I have no idea what might cause this problem.

Thanks!!

for your 2nd step, did you change your KPOINT file? The same error occurs to me if I reduce the k points in the 2nd run