[Wien] Problems with rutile structure with inorb

[Peter Blaha]

Hi,

I'm sorry, but I cannot reproduce this.

Most likely, you did not apply the patch of angle.f for SRC_symmetso, 
see the mailinglist

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23543.html

When I accept Cmmm space group from sgroup, init_so (001) keeps the 8 
sym.ops. (as it should) and also lapwdm runs without problems.

The symmetry operation you mentioned gives in my case.outputdmup:

  SYMMETRY OPERATION:            8
  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    1.000000    0.000000
     0.000000    0.000000    1.000000

  8 Euler angles: a,b,c:      0.0  180.0  180.0
  # of operation, phase, det:
            8  -3.14159265358979       -1.00000000000000

It does not change in spin coordinates in my case, the Euler angles are 
different from yours.

I also attach my case.struct file (for FeF2) after init_so and you can 
compare the symmetry operations.


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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-- 
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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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