BSE - WAVEDER cannot be found
Posted: Wed Nov 23, 2022 2:17 pm
I am having trouble with running a BSE calculation after I've done the G0W0 part. I put the WAVEDER from my DFT calculation into the folder, but I get the warning in the OUTCAR:
"The derivative of the wavefunctions with respect to k (WAVEDER) can not be found."
The calculation was left running for 2 hours on 12 nodes (48 cores each), and nothing significant happened during this time; "BSE setting up matrix" was the last relevant message in the output file.
I attach the input/output files for my BSE, GW, and (2nd) DFT step. WAVEDER is included in the BSE folder; job.sh is the job script, and slurm files are the stdout files. I do not attach the Wxxx.tmp files and such as they're too big; I just copied them from my GW folder to the BSE folder and ran the calc.
Any help with this? Thanks!
"The derivative of the wavefunctions with respect to k (WAVEDER) can not be found."
The calculation was left running for 2 hours on 12 nodes (48 cores each), and nothing significant happened during this time; "BSE setting up matrix" was the last relevant message in the output file.
I attach the input/output files for my BSE, GW, and (2nd) DFT step. WAVEDER is included in the BSE folder; job.sh is the job script, and slurm files are the stdout files. I do not attach the Wxxx.tmp files and such as they're too big; I just copied them from my GW folder to the BSE folder and ran the calc.
Any help with this? Thanks!