[Wien] Large no of K-points in the IBZ

[Peter Blaha]

> Please could you let me know the particular parameters
> to redimension. I need to get up to 10000 k-points in
> the IBZ


/homer/pblaha/bccfe> /homer/pblaha/WIEN2k_03/SRC_kgen/kgen kgen.def
  NUMBER OF K-POINTS IN WHOLE CELL:
500000
  SHORT OUTPUT: 0;    LONG OUTPUT: 1
0
  length of reciprocal lattic vectors:   79.3700525984100
   79.3700525984100        79.3700525984100
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
1
     2958234  tetrahedra to sort                  <===== this must be lt indexm
 owork (size of work-paramater nwx)    12802474   <===== this must be lt nwx
       11480  k-points generated, ndiv=           <===== this must be lt idkp


main.f:      PARAMETER (NSYMX=50,IDKP=15000,NBX=2,NWX=16000000)
ord1.f:      parameter (indexm=3200000)


With these parameters 11480 IBZ k-points could be generated.

I'll change kgen to make the output (and the instructions for
reparameterization) more clear.

                                      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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