[Wien] A problem with irrep +so

[Peter Blaha]

Hi,

I tried your struct file and made:  run -so

and then    x irrep -so

What I noticed in your outputirrso file is, that NOT ALL EIGENVALUES are 
2-FOLD DEGENERATE (as required by symmetry in a SO-calculation without 
spinpolarization).


  59  2 -0.309652 1.98+0.00i  0.99+0.00i  0.00+0.00i  1.98+0.00i 
0.99+0.00i  0.00+0.00i ??

This state has ndg=2, but the following 2 bands have only ndg=1, and are 
splitted by 6 uRy.

  61  1  0.156820 0.99+0.00i  0.49-0.85i  STOP: X=( 0.48907 0.84971) 
Xold=( 0.48904-0.84971)
            2           3     2C3
  X not equal for all elements in the class
  0.00+0.00i  STOP: X=( 0.00004-0.03762) Xold=( 0.00002 0.00006)
            4           5     3C2
  X not equal for all elements in the class
  STOP: X=(-0.00006 0.03756) Xold=( 0.00004-0.03762)
            5           6     3C2
  X not equal for all elements in the class
-0.99+0.00i -0.49+0.85i  STOP: X=(-0.48907-0.84971) Xold=(-0.48904 0.84971)
            8           9    2IC3
  X not equal for all elements in the class
  0.00+0.00i  STOP: X=(-0.00004 0.03762) Xold=(-0.00002-0.00006)
           10          11    3IC2
  X not equal for all elements in the class
  STOP: X=( 0.00006-0.03756) Xold=(-0.00004 0.03762)
           11          12    3IC2
  X not equal for all elements in the class
??
  62  1  0.156826 0.99+0.00i  0.49+0.85i  STOP: X=( 0.48907-0.84971)

-------------------------

Such a splitting does not occur in my calculations !!!

  59  2 -0.309628 2.00+0.00i  1.00+0.00i  0.00+0.00i  2.00+0.00i 
1.00+0.00i  0.00+0.00i =G4+
  61  2  0.156617 2.00+0.00i  0.98+0.00i  0.00+0.00i -2.00+0.00i 
-0.98+0.00i  0.00+0.00i ??


Somehow you have managed to break some symmetry .....
(wrong LM-list ?   did you add relativistic-LOs ??)

On 05/09/2013 08:30 AM, 万博 wrote:
> Dear Prof. Peter Blaha and wien2k users,
>            I am working on Bi2Se3 (with case.struct in the attachment)
> and trying to produce a parity analysis on Gamma point using irrep.My
> Wien2k version is 12_1.
>            After the PBE-GGA SCF, using XCrysDen I get a klist_band file
> only containing the Gamma point, I run:
>                    x lapw1 -band
>                    x irrep
>            And get the case.outputir file,which is OK to me.
>            However, when turn on the SOC, and run:
>                    x lapw1 -band
>                    x lapwso -band
>                    x irrep -so
>            The output file outputirso gives some bands correctly but
> some like:
>                        2           3     2C3
>   X not equal for all elements in the class
>   0.00+0.00i  STOP: X=( 0.00004-0.03762) Xold=( 0.00002 0.00006)
>             I am not sure how to fix this problem.Any advice would be
> appreciated.
> PS:  case.outputir and case.outputirso files are also attached.
>          And I have drawn the band with SOC,which is consistent with
> previous calculations,so I guess it should be an 'irrep' problem.
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------