[Wien] Error in lapw1para_lapw script causing errors when running parallel lapw2

[Peter Blaha]

Can you send me your    .machines   file
(and eventually some options set in $WIENROOT/parallel_options)

I cannot remember such a problem and we do k-parallelization since many 
years. (Although I admit, usually I create my .machines file in a 
"meaningful" way).

Pawe? Les'niak, IFMPAN schrieb:
> Hello,
> 
> I think there's a (IMHO) serious bug in lapw1para_lapw script. Around 
> line 444 there's:
> 442         if ($head >= $klist) then
> 443             set head    = $klist
> 444             @ tail = $klist - $kold - 1
> 445         endif
> 
> But rather should be:
> 442         if ($head >= $klist) then
> 443             set head    = $klist
> 444             @ tail = $klist - $kold + 1 # here should be + not -
> 445         endif
> 
> It makes k-point factorization possible under only very specific 
> conditions (number of k-points must be divisor of sum of cpus and their 
> respective weights). Otherwise lapw2 crashes instantly with:
> $ cat lapw2.error
>  'FERMI' - number of k-points inconsistent when reading kgen
>  'FERMI' - check IN1 and KGEN files!
> 
> And that's correct, because in *_klist_* I've got:
> 
> $ cat TiC.klist_5
>         47   10    4    0   10 12.0 -7.0  1.5      1000 k, div: ( 10 10 10)
> END
> 
> while
> 
> $ cat TiC.klist_4
>         34    6    4   -2   10 48.0 -7.0  1.5      1000 k, div: ( 10 10 10)
>         35    7    5   -3   10 24.0
>         36    6    2    0   10 24.0
>         37    7    3   -1   10 48.0
>         38    8    4   -2   10 48.0
>         39    9    5   -3   10 48.0
>         40   10    6   -4   10 24.0
>         41    8    2    0   10 24.0
>         42    9    3   -1   10 48.0
>         43   10    4   -2   10 24.0
>         44   10    2    0   10 12.0
> END
> 
> So I'm missing k-points number 45 and 46 which is the case when there's 
> "-" instead of "+" in line number 444.
> 
> After switching "-" with "+" calculations go without any difficulties 
> (single as well as k-point parallel).
> 
> Please let me know if my investigation is correct.
> 
> Best regards,
> 
> Pawel Lesniak,
> Institute of Molecular Physics, PAS
> Poznan, Poland
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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