Exit Code 41

[aruth]

Hello,

I am using version 5.2.12

What I am doing is long and involves many files, so I only wrote down what I thought was most important, but I can retrieve any other information you may think is important for figuring this out.
I am trying to calculate dielectric properties of 2-dimensional materials. The only paper I have been able to find which achieved great agreement with experiment used Quantum Espresso and they had to account for electron-phonon interactions and quasiparticles. To attempt to replicate what they did, I put together a chain of calculations in VASP which I believed would be more or less the same. The calculation would be 4 parts.


1. A groundstate calculation with tight precision for both ionic and electronic degrees
2. A Algo=EXACT, LOPTICS = .true. calculation to generate the wavefunction on a fine mesh.
3. A Algo=GW0, LSPECTRAL = .false. calculation to generate Green's function and account for electron-phonon interactions.
4. A Algo=BSE calculation to calculate exciton spectra.

I also used 1000 bands and prec = high for all the runs.


I made it through the first and second step, but on the third step, the calculation is crashing, and there is almost no information why it is crashing. The calculation crashes after this line in OUTCAR:

exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000


and after this line in the logfile:

LDA part: xc-table for Pade appr. of Perdew


I compared these to some other OUTCAR and logfiles that I had, and it looks like the next line in the logfile should be WAVEDER read, and the next lines in OUTCAR should print out the atomic positions. The other indicator of what is causing the crash is this exit code 41 which PBS puts out as the program closes. I looked at PBS exit codes here: https://www.ersa.edu.au/pbs_exitcodes

It sounds like an exit code of 0-127 means that PBS output the return value of the program, when the program called exit(). I cannot find any mention of VASP return values anywhere, or any other indicator of what exit code 41 may mean. I thought it could be a memory issue so I halved the bands, NBANDS = 500 and reran it, but it crashed again in the same place.

If you have any idea what could be causing this crash, or if you have experience with GW or BSE, please help out.

-Anthony

[support_vasp]

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