[Wien] question about IDKP settings and Lapw2 error

[bruce.tian]

Dear all:

I am using large kpoints (5000000, similar to the number of literature by
Claudia) to calculate optic properties of fcc Ni with SO included. However
I have two problem in running the program:

1. After the k-point parallel calculation of SCF. I changed the TETRA value
to 101 in case.in2. Then run 'x kgen' and get the following error message:

x kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
5000000
 length of reciprocal lattice vectors:   1.653   1.653   1.653 170.998
170.998 170.998
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
1
 IDKP in main.f too small.
  Set it to expected # of k-points in IBZ (gt.       60001 )
reduz.f: IDKP in main.f too small
21.361u 43.618s 1:12.48 89.6%   0+0k 0+502904io 105pf+0w

But each time I increase the IDKP in main.f according to the number shown
in the error message and run x kgen the program will ask for another larger
number. Shall I increase the IDKP dramatically much larger than the number
required in prompt or change some other settings?

2.After the k-point parallel calculation of SCF and change the TETRA value
to 101 in case.in2 I run "x lapw -fermi -up" with SO selected by w2web and
I get the erro message as following:

Error in LAPW2
 'LAPW2' - can't open unit:
10
 'LAPW2' -        filename:
/fccni7.vectorup
 'LAPW2' -          status: unknown      form:
unformatted

Furthermore I found all x lapw2(1) can not work. What is the problem? For
the large k-points case, can x lapw2, x optic, x joint be run in k-points
parallel mode by w2web?

Thanks!
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