[Wien] a parallel error of lapw0 with MBJLDA potential (updated)

[Peter Blaha]

Thank's for the report. I could verify the problem with the mpi-parallel
version for mBJ and a corrected version is on the web for download.

HOWEVER: Please be aware, that   lapw0_mpi  parallelizes (mainly) over the
atoms. Thus for GaAs I do not expect any speedup by using more than 2
processors.

Furthermore: Do NOT blindly use a "parallel" calculations. For these small
systems a sequential calculation (maybe with OMP_NUM_THREAD set to 2) might
be FASTER than a 8 or more fold parallel calculation. (parallel overhead,
disk I/O, "summary" steps, slower memory access, ...)
Always compare the "real timings" of lapw0/1/2 in the dayfiles of a sequential
and parallel calculation.


> I calculate GaAs and Ge with MBJLDA potential following the steps in
> section 4.5.8 of userguide, but I have in trouble with the parallel of
> lapw0.
> First, the bandgap is different with or without the lapw0 parallel.
> 
> bandgap of Ge is:
> 0.85eV (without lapw0 parallel)
> 0.71eV (with lapw0 parallel)
> 
> bandgap of GaAs is:
> 1.61eV (without lapw0 parallel)
> ???  (with lapw0 parallel)
> 
> forrtl: severe (104): incorrect POSITION= specifier value for
> connected file, unit 11, file /pub/wxfeng/WIEN2k/GaAs/GaAs.r2v
> Image              PC                Routine            Line
> Source
> lapw0_mpi          00000000005A6981  Unknown               Unknown  Unknown
> lapw0_mpi          00000000005A5955  Unknown               Unknown  Unknown
> lapw0_mpi          0000000000555BFA  Unknown               Unknown  Unknown
> lapw0_mpi          00000000005179E5  Unknown               Unknown  Unknown
> lapw0_mpi          00000000005170D2  Unknown               Unknown  Unknown
> lapw0_mpi          0000000000524840  Unknown               Unknown  Unknown
> lapw0_mpi          000000000043AEB4  MAIN__                   1636  lapw0.F
> lapw0_mpi          0000000000405B3C  Unknown               Unknown  Unknown
> libc.so.6          0000002A9707D3FB  Unknown               Unknown  Unknown
> lapw0_mpi          0000000000405A6A  Unknown               Unknown  Unknown
>     p4_error: latest msg from perror: Bad file descriptor


                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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