[Wien] EOF on case.clmcor on second iteration of HF calculation

[Peter Blaha]

Are you sure there is no previous problem in the   x lcore step ?

Check dayfile, error files and case.outputc  (for some NSTOP=xxx 
message). In case you potential got crazy, some core eigenvalues may not 
converge.

you can try to run   x lcore   alone and ckeck.

Am 14.05.2020 um 13:23 schrieb Falke, Johannes:
> 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 (quite old, I know, but currently the machine is running some outdated libraries which are not supported in 19.1).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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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671