[Wien] Question about the case.ksym file

[bruce.tian]

Dear all:

I am calculating the optic properties of fcc Ni. There are two problems in
calculation.

1. In calculation the "so" is inclued. After "x symmetso" I can just get an
empty case.ksym file. what is problem? The case.inso, case.in1 files are as
following. Without case.ksym file the SCF works well. But in optic
calculation when I try to generate more k-points with "x kgen -so" error
will be reported. But still "x kgen" can work. What is the problem?

case.inso:

WFFIL
 4  1  0                      llmax,ipr,kpot
 -10.0000   5.00000           emin,emax (output energy window)
   1.  1.  1.                 direction of magnetization (lattice vectors)
 0                            number of atoms for which RLO is added
 0   -4.97      0.0005        atom number,e-lo,de (case.in1), repeat NX
times
 0 0 0 0 0                    number of atoms for which SO is switch off;
atoms

case.in1:

WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -4.80      0.001 STOP 1
 2    0.30      0.005 CONT 1
 0    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       5.0    37   emin / de (emax=Ef+de) /
nband

then x symmetso and get:

Commandline: x symmetso -up
Program input is: ""

0.044u 0.112s 0:00.54 27.7%    0+0k 0+768io 0pf+0w

2.Since large number of k-points as (5000000) are needed in optic
calculation. The program prompt to increase the NWX. After edit the main.f
whether it is necessary to recompile the program again? the error messages
are listed at following:

 x kgen

 length of reciprocal lattice vectors:   1.653   1.653   1.653 170.998
170.998 170.998
 ERROR IN DEF0,oname,omaxx,omax,leng     5000215    20000000    20000848
    15000633
 Redimension NWX in main.f (gt.    20000848 )


Thanks!
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