[Wien] how to use non-default ROTLOC (local rotation matrix)

[Jorissen Kevin]

Dear wien users,
 
How does one use non-default local rotation matrices?  (Non-default means : I choose another matrix than the one proposed by sgroup or symmetry).  Is one free to use any matrix or are there restrictions?  Is further editing of case.struct necessary?  Any tips and tricks?
 
I had thought of simply editing case.struct (changing ROTLOC's, in my case to a completely arbitrary rotation away from all symmetric directions) and case.in2 (adding all l,m - components).  After that, lstart, kgen, dstart, run_lapw.
Unfortunately, this doesn't seem to work (dstart and lapw0 give results that deviate from a calculation with the default ROTLOC, and after that lapw1 crashes with SECLR4 error).
 
I'm using a fairly simple case.struct (careful : some tabs misbehaved when copying)
 
jaws> more draai.struct
MnO2
P   LATTICE,NONEQUIV. ATOMS  2
MODE OF CALC=RELA unit=ang
  8.322357  8.322357  5.434855 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=99
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
Mn         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 25.0
LOCAL ROT MATRIX:   -0.2126195-0.8648664-0.4547516
                     0.5708473-0.1098742-0.2417957
                     0.1591555-0.4898303 0.8571673
ATOM  -2: X=0.30500000 Y=0.69500000 Z=0.00000000
          MULT= 4          ISPLIT=99
      -2: X=0.69500000 Y=0.30500000 Z=0.00000000
      -2: X=0.19500000 Y=0.19500000 Z=0.50000000
      -2: X=0.80500000 Y=0.80500000 Z=0.50000000
O          NPT=  781  R0=0.00010000 RMT=    1.5500   Z:  8.0
LOCAL ROT MATRIX:   -0.2224228-0.9672608-0.1222074
                    -1.0403100 0.2410450-0.1682040
                     0.1921547 0.0793967-0.9781476
  16      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
       2
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
       3
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       4
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       5
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       6
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       7
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       8
 0 1 0 0.5000000
-1 0 0 0.5000000
 0 0 1 0.5000000
       9
 0-1 0 0.5000000
 1 0 0 0.5000000
 0 0-1 0.5000000
      10
 0-1 0 0.5000000
 1 0 0 0.5000000
 0 0 1 0.5000000
      11
-1 0 0 0.5000000
 0 1 0 0.5000000
 0 0-1 0.5000000
      12
-1 0 0 0.5000000
 0 1 0 0.5000000
 0 0 1 0.5000000
      13
 1 0 0 0.5000000
 0-1 0 0.5000000
 0 0-1 0.5000000
      14
 1 0 0 0.5000000
 0-1 0 0.5000000
 0 0 1 0.5000000
      15
 0 1 0 0.5000000
-1 0 0 0.5000000
 0 0-1 0.5000000
      16

default ROTLOC's are
LOCAL ROT MATRIX:    0.7071068 0.7071068 0.0000000
                    -0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
and
LOCAL ROT MATRIX:    0.0000000 0.7071068-0.7071068
                     0.0000000 0.7071068 0.7071068
                     1.0000000 0.0000000 0.0000000

default case.in2 is 
  0 0  2 0  2 2  4 0  4 2  4 4  6 0  6 2  6 4  6 6
  0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
 
modified case.in2 is
  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 3 -3 3
  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3
  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6
 -6 6
  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 3 -3 3
  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3
  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6
 -6 6

 
spacegroup is 136 (P 42/m n m)
(pointgroups mmm and mm2)
 
 
 
 
 
Thanks,
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 
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