During a non-scf band structure calculation in VASP (ICHARG = 11), I have numerous jobs that have failed to complete writing the WAVECAR file (they started fine from the pre-converged CHGCAR, but fail after OUTCAR prints the line printing wave functions). My job submission manager script (Slurm) emails with a job failed code. The tag LWAVE is not set to false (confirmed with grep LWAVE OUTCAR). The calculations are on Gd-doped Ga2O3. The odd thing is that these calculations finished without error using HSE06 xc-functionals (ferromagnetic ground state, using 0-weight k-point method for hybrid functionals), but fail when using only GGA-PBE xc-functionals (pre-converged chgcar method). Has anyone else run into this issue?? I can gladly share input/output files if needed. Thanks in advance for any help/suggestions.
Eric Welch It could be something related to the allocated memory being insufficient while writing the wavefunction.
What exactly is your error code and description error that slurm has produced?
Hi Sruthil,
There is no actual error message from the stdout. The job just stops some time after vasp tries to write the wave functions. The email from Slurm just returned the failed code (I set the manager to return end/fail messages in my submission script). I was thinking it was a memory issue, but I used the same amount of memory for the HSE06 calculations and that job completed and used far more memory than the GGA calculation (or so one would think, no??); so, I'm not sure. Thanks for answering.
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