[Wien] A problem with irrep +so

[万博]

Dear Prof. Blaha,
          Thank you for the advice.
          I do added the RLOs to Bi atom during the initso.
          Thanks again!


Best Regard,
Arrinas Wan


2013/5/13 Peter Blaha <pblaha at theochem.tuwien.ac.at>

> 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 <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
>> wien at zeus.theochem.tuwien.ac.**at/index.html<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/ <http://info.tuwien.ac.at/theochem/>
> ------------------------------**------------------------------**
> --------------
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130513/38f806f1/attachment.htm>