Open abdelghany0 opened 8 months ago
Hello,
I think this error comes from the fact that the present version of WEST doesn't take advantage of k-point symmetry. When using k-points, one needs to run pw.x
with
noinv = .true.
nosym = .true.
Alternatively, after a self-consistent field (calculation = 'scf'
) run, do a non-self-consistent field (calculation = 'nscf'
) run with these flags, then do the WEST calculations.
An example is given in MICCoM_School_2022/miccom_003.ipynb
We'll improve the error message to make it more clear.
Dear WEST developers,
The tutorials
MICCoM_School_2022/miccom_001.ipynb
have been progressing smoothly for me. However, when attempting to increase the k-points in thepw.in
file by replacingK_POINTS {gamma}
with
I encountered the following error during the execution of:
mpirun -n 16 wstat.x -i wstat.in > wstat.out
The error message is as follows:
I would greatly appreciate your assistance in resolving this issue. Could you please provide guidance on how to address this error and successfully increase the k-points?
Thank you for your time and support.
Best regards,
Ragab