[Wien] maximum number of inequivalent k-points in case.outputkgen
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Dec 28 10:03:15 CET 2016
Sorry, I sent the wrong file.
The attached version should be better.
Together with my changes in SRC_kgen and the increased parameters in
SRC_spaghetti/param.inc and recompilation of wn_readbands.f as
suggested by Dr. Kroeker, I could run a fs-render test with 1000000
k-points in the fbz.
Peter Blaha
On 12/27/2016 04:27 PM, Arena Konta wrote:
> Dear Prof. Blaha and Dr. Kroeker
>
> Thank you for your prompt responses and attached file. As suggested Dr. Kroeker, I increased the numbers in arbmsh.f. The stars **** disappeared in outputkgen files. I also used the wien2k files attached by prof. Blaha and it works properly. However, I still have problems with xcrysden. When I increased both MAX_NKPT=999999 and MAX_IRNKP= 20000 in original wn_readbakgen.f file and I get ERROR: while executing wn_readbands program: Error Message: STOP NKP TOO SMALL. It seems this error I get when the Wien2k No. Of INEQIVALEN K-points is above 9999 (in my case, for 200 000 k-points, I get 13776 No. Of INEQUIVALENT K-POINTS and the xcrysden ERROR, but for 140 000 kpoints with 9324 INEQUIVALENT k-points there everything is working properly). For the file attached by prof. Blaha, I get errors during compilation (without any changes inside):
>
> gfortran -O2 -c wn_readbakgen.f
> wn_readbakgen.f:110.33:
>
> read(line,'(43x,i7,err=111)') nkpt
> 1
> Error: Positive width required in format specifier E at (1)
> wn_readbakgen.f:111.72:
>
> goto 112
> 1
> Error: Label 112 referenced at (1) is never defined
> make[1]: *** [wn_readbakgen.o] Error 1
>
> Thanks in advance,
>
> Arena, Moscow
>
>
>
>
> Re: [Wien] maximum number of inequivalent k-points in case.outputkgen
>
> Peter Blaha Wed, 21 Dec 2016 03:34:38 -0800
> 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: bl... at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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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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