[Wien] maximum number of inequivalent k-points in case.outputkgen

[Peter Blaha]

I attach a few subroutines for SRC_kgen, which have been changed for 
larger formats. They should now not produce "***" up to 1000000 k-points.

The problem is, that for 1 000 000 k-points, you also have to change 
wn_readbakgen.f in xcrysden.
(Or you do not change the "6000 format line" in reduz.f ( and stay at 
max 999999 k-points.)

When it works, please let me know.


On 12/20/2016 06:52 PM, Arena Konta wrote:
> Dear win2k-user,
>
> I am running wien version 14.2 and have similar problem to that observed in thread http://wien.zeus.theochem.tuwien.ac.narkive.com/pXOQN5tX/maximum-number-of-k-points - the answer does not work for me. I also try to do calculation a Fermi surface with a very dense k-mesh (above 100000, Spacegroup: 129_P4/nmm), e.g.: x kgen 120000 or using xcrysden
>
> In my case.outputkgen file, the maximum number of inequivalent k-points can only be lower than 9999. When the number of k points is larger, it gives ***** in the rows, as shown below:
>
> case.outputkgen
> 9997(  0.234479  0.456618  0.000000)9998 (  0.234479  0.456618  0.012504)
>  9999(  0.234479  0.456618  0.025008)**** (  0.234479  0.456618  0.037512)
>  ****(  0.234479  0.456618  0.050016)**** (  0.234479  0.456618  0.062520)
>  ****(  0.234479  0.456618  0.075024)**** (  0.234479  0.456618  0.087528)
>  ****(  0.234479  0.456618  0.100032)**** (  0.234479  0.456618  0.112536)
>  ****(  0.234479  0.456618  0.125040)**** (  0.234479  0.456618  0.137544)
>  ****(  0.234479  0.456618  0.150048)**** (  0.234479  0.456618  0.162553)
>
> in the reduz.f file i have 100 format(i6,4x,3i4,i8,2f10.5), so everything seems to be ok. I checked this out using gfortran and ifort compilation on two different machine type and still the issue persists. Can you help me?
>
>
> Regards,
>
> Arena, Moscow
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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