[Wien] Problems with rutile structure with inorb

[Peter Blaha]

Sorry, here is the attachment of case.struct

Am 17.03.2026 um 02:13 schrieb Guoping Zhang:
> Dear Prof. Blaha and wien users,
> 
> I have some questions on the rutile structure in materials such as
> TiO2 or RuO2.  Nonmagnetic structures have group symmetry of
> 136_P42/mnm. For the magnetic ordering, I split the Ru atom into two,
> but then sgroup in Wien2k suggests a new space group 65 (C m m
> m). According to your prior answer, it seems to me that I do not need
> to accept this new structure, even though there is a warning. Then I
> can add SOC and U later. It runs without any problem.
> 
> However, if I accept the new structure, 65 (C m m m), then when I add
> SOC (with spin polarization along [001]), init_so does not lower the
> symmetry (it still has eight symmetry operations). When I run with
> -orb, it has errors: Error: check case.outputdmup, symmetry might be
> wrong.  I have checked those files
> ..........................................
>   SYMMETRY OPERATION:            2
>   in global cartesian coordinate system:
>     -1.000000    0.000000    0.000000
>      0.000000    1.000000    0.000000
>      0.000000    0.000000    1.000000
> 
>   in spin coordinate system:
>      1.000000    0.000000   -0.000000
>      0.000000   -0.000000    1.000000
>     -0.000000    1.000000    0.000000
> 
>   2 Euler angles: a,b,c:    270.0   90.0  270.0
>   # of operation, phase, det:
>             2  0.000000000000000E+000 -2.220446049250314E-016
> 
>   symm. operation            2  so-det= -2.220446049250314E-016
> ..........................................
> 
> I do not understand why the determinant is zero here, but clearly it
> is not.
> 
> Here are my questions.
> 
> (1) Does sym.f in lapwdm have a bug? Or this is due to the failure of
> init_so?
> 
> (2) What is the general rule to accept or not to accept a new structure?
> 
> (3) Why doesn't init_so of Wien2k_24 lower the symmetry ?  Wien2k_13
> does lower the symmetry, but there is a different bug in mixer.F
> (write(22,*)':WARNING: K-list has changed should be commented out).
> 
> 
> I would appreciate any help that you could provide.
> 
> Best wishes,
> 
> Guoping
> 
> 
> 
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-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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-------------- next part --------------
TITLE                                    s-o calc. M||  0.00  0.00  1.00       
CXY                          4 65 C                                            
             RELA                                                              
 12.542738 12.542738  6.237422 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Fe1        NPT=  781  R0=.000050000 RMT=   1.91000   Z:  26.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Fe2        NPT=  781  R0=.000050000 RMT=   1.91000   Z:  26.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.30100000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -3: X=0.00000000 Y=0.69900000 Z=0.00000000
F 1        NPT=  781  R0=.000100000 RMT=   1.73000   Z:   9.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.19900000 Y=0.00000000 Z=0.50000000
          MULT= 2          ISPLIT= 8
      -4: X=0.80100000 Y=0.00000000 Z=0.50000000
F 2        NPT=  781  R0=.000100000 RMT=   1.73000   Z:   9.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1   A   1 so. oper.  type  orig. index
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2   A   2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3   A   5
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       4   A   6
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       5   B   3
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       6   B   4
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       7   B   7
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       8   B   8