Bug Report running HSE06 calc

Problems running VASP: crashes, internal errors, "wrong" results.


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shane_davies1
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Bug Report running HSE06 calc

#1 Post by shane_davies1 » Mon May 02, 2022 2:03 pm

Running a small (150 Bands) HSE06 Calculation with VASP 6 and got the error:

"
internal error in: mkpoints_full.F at line: 1161

internal error in SET_INDPW_FULL: insufficient memory (see wave.F
safeguard) 1937 1936

If you are not a developer, you should not encounter this problem.
Please submit a bug report.
"

This printed for a total of ~3000 lines and then the run ended. Running on UK supercomputer Archer2, with plenty of memory. Similar jobs do not return this error

andreas.singraber
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Re: Bug Report running HSE06 calc

#2 Post by andreas.singraber » Mon May 02, 2022 2:11 pm

Hello!

Thank you for posting a bug report, could you please upload input (POSCAR, INCAR, KPOINTS, POTCAR) and output files (OUTCAR and stdout, see also forum posting guidelines), so we can have a look at it? Also, can you please add some hardware details of the machines you were running on (which nodes, how much memory,...). Thank you!

Best,
Andreas Singraber

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