[Wien] How to flip the spins in instgen_lapw

[Madhav Ghimire]

Dear all wien developers and users,
I intend to perform the AFM calculation for one of my selected system which
has single Co atoms in unit cell. For this, I generated a supercell with
(2x1x1) which generates 4 Co, 4 Sr and 8 oxygen atoms. With this structure
file, when I initiated the initialization, *warning appears with
multiplicity not equal. *
Then I initiated with the new structure (as asked by the software). The new
structure is shown below:

P                            4
             RELA
 14.348318  7.174159 23.597208 90.000000 90.000000 90.000000
      -1    0.00000000   0.00000000   0.00000000
                4                  8
      -1    0.50000000   0.00000000   0.00000000
      -1    0.25000000   0.50000000   0.50000000
      -1    0.75000000   0.50000000   0.50000000
Co1        NPT=  781  R0=0.00005000 RMT=    1.8900   Z: 27.0
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
      -2    0.00000000   0.00000000   0.35640000
                8                  8
      -2    0.00000000   0.00000000   0.64360000
      -2    0.50000000   0.00000000   0.35640000
      -2    0.50000000   0.00000000   0.64360000
      -2    0.25000000   0.50000000   0.85640000
      -2    0.25000000   0.50000000   0.14360000
      -2    0.75000000   0.50000000   0.85640000
      -2    0.75000000   0.50000000   0.14360000
Sr2        NPT=  781  R0=0.00001000 RMT=    2.3100   Z: 38.0
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
      -3    0.00000000   0.50000000   0.00000000
                8                  8
      -3    0.25000000   0.00000000   0.00000000
      -3    0.50000000   0.50000000   0.00000000
      -3    0.75000000   0.00000000   0.00000000
      -3    0.25000000   0.00000000   0.50000000
      -3    0.00000000   0.50000000   0.50000000
      -3    0.75000000   0.00000000   0.50000000
      -3    0.50000000   0.50000000   0.50000000
O 3        NPT=  781  R0=0.00010000 RMT=    1.6800   Z:  8.0
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
      -4    0.00000000   0.00000000   0.15920000
                8                  8
      -4    0.00000000   0.00000000   0.84080000
      -4    0.50000000   0.00000000   0.15920000
      -4    0.50000000   0.00000000   0.84080000
      -4    0.25000000   0.50000000   0.65920000
      -4    0.25000000   0.50000000   0.34080000
      -4    0.75000000   0.50000000   0.65920000
      -4    0.75000000   0.50000000   0.34080000
O 4        NPT=  781  R0=0.00010000 RMT=    1.6800   Z:  8.0
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
           0
~

Now my question is, within this structure file,
(i) How to flip the spins in *instgen_lapw* from the positions as there is
only single Co atoms with 8 positions.
(ii) How can we check the directions of provided spins in xcrysden*

*By the way, I also tried to run without allowing the new structure file.
Then it gives an error when I run dstart. The error are Rotdef not defined.

Pls help me to solve this issue.
Thanks in advance

M. P. Ghimire
NIMS
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