[Wien] EOF on case.clmcor on second iteration of HF calculation
Falke, Johannes
Johannes.Falke at cpfs.mpg.de
Thu May 14 13:23:40 CEST 2020
I am trying to run a computation with a hybrid functional calculation. The Wien2K version is 14.2. (quite old, I know, but currently the machine is running some outdated libraries which are not supported in 19.1). Sadly, I cannot search the mailing list archives since there is some https protocol error, so I apologize if this question has been asked before.
After converging run_lapw with the standard PBE functional, k-mesh 8x8x8, save_lapw -f, I run init_hf_lapw, input again k-mesh 8x8x8. If I then run "run_lapw -hf", run_lapw spits out errors on the second iteration.
forrtl: severe (24): end-of-file during read, unit 19, file /path/to/case.clmcor
Image PC Routine Line Source
hf 00000000004CA573 Unknown Unknown Unknown
hf 00000000004ECF3D Unknown Unknown Unknown
hf 00000000004B72F4 read_rhoval_ 86 read_rhoval.f
hf 00000000004A2679 MAIN__ 33 hf.f
hf 000000000040475E Unknown Unknown Unknown
libc.so.6 00002B2D95A12BE5 Unknown Unknown Unknown
hf 0000000000404669 Unknown Unknown Unknown
> stop error
$ cat *.error
error in hf
[...]
error in hf
** Error in Parallel HF
** testerror: Error in Parallel HF
(same thing in a non-parallel computation) Looking at case.clmcor, it is empty. At which point is it supposed to be generated? I cannot find much information on this file in the documentation. It is already empty after the non-hybrid normal PBE run.
Best regards,
Johannes
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