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

[Arena Konta]

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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: bl... at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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