[Wien] irrep error for symmorphic space group
kitahara at phys.mm.t.u-tokyo.ac.jp
kitahara at phys.mm.t.u-tokyo.ac.jp
Wed Sep 21 03:50:44 CEST 2016
Dear Peter,
If I remember correctly, this problem happens for point group T or Th.
I found this problem several years ago, but I have forgotten it by now.
There was a bug in assignment of class for 3-fold rotations.
Best Regards,
Koichi Kitahara
--
The University of Tokyo, Japan
On Tue, Sep 20, 2016 at 2:41 PM, Fecher, Gerhard <fecher at uni-mainz.de> wrote:
> Dear Peter,
> I tested recently and found that irrep fails mostly (>99%) for magnetic systems with spin-orbit interaction
> (easyiest test cases are simple bcc iron, or fcc nickel)
> it seems it does not correctly detect the magnetic symmetries, I have actually not enough time for more tests, unfortunately.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
> Gesendet: Dienstag, 20. September 2016 10:34
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] irrep error for symmorphic space group
>
> As far as I know it happens quite often (but not always) that irrep
> fails for spin-orbit calculations.
>
> I'm pretty sure that SO symmetry has not been implemented fully into
> irrep and this might be the reason for this.
>
> Since irrep is a contributed package by Clas Persson, I cannot help you
> much in this respect. All I can offer: Please send me the corresponding
> struct files and I will collect them as "test cases" when I find
> somebody to look in detail into this problem. But I'm not too
> optimistic, since it requires quite some knowledge and lots of work, but
> gives little "credit".
>
> Regards
>
> On 09/19/2016 04:31 PM, Kefeng Wang wrote:
>> Dear wien2k users and developers,
>>
>>
>>
>> I tried to use irrep to analysis the parity of bands. But I got error
>> saying “trsym:cannot find class” and the outputirso file is following:
>>
>>
>>
>> ********************************************************************************
>>
>>
>>
>>
>>
>> knum = 1 kname= GAMMA
>>
>> k = 0.000000 0.000000 0.000000
>>
>>
>>
>> The point group is Th
>>
>> 24 symmetry operations in 8 classes
>>
>> Table 79 on page 86 in Koster et al [7]
>>
>> Table 72.4 on page 633 in Altmann et al [8]
>>
>>
>>
>> E 3C2 4C3 4C3- I 3IC2 4IC3
>> 4IC3-
>>
>> G1+ Ag 1 1 1 1 1 1 1 1
>>
>> G2+ 1Eg 1 1 e e* 1 1 e e*
>>
>> G3+ 2Eg 1 1 e* e 1 1 e* e
>>
>> G4+ Tg 3 -1 0 0 3 -1 0 0
>>
>> G1- Au 1 1 1 1 -1 -1 -1 -1
>>
>> G2- 1Eu 1 1 e e* -1 -1 -e -e*
>>
>> G3- 2Eu 1 1 e* e -1 -1 -e* -e
>>
>> G4- Tu 3 -1 0 0 -3 1 0 0
>>
>> --------------------------------------------------------
>>
>> G5+ E1/2g 2 0 1 1 2 0 1 1
>>
>> G6+ 1F3/2g 2 0 e e* 2 0 e e*
>>
>> G7+ 2F3/2g 2 0 e* e 2 0 e* e
>>
>> G5- E1/2u 2 0 1 1 -2 0 -1 -1
>>
>> G6- 1F3/2u 2 0 e e* -2 0 -e -e*
>>
>> G7- 2F3/2u 2 0 e* e -2 0 -e* -e
>>
>> e=exp(2pi*i/3)
>>
>>
>>
>> labeling of IRs can change due to choice of
>>
>> symmetry axes: G2 <;->; G3 and G6 <;->; G7
>>
>>
>>
>>
>>
>> class, symmetry ops, exp(-i*k*taui)
>>
>> E 21 (+1.00+0.00i)
>>
>> 3C2 1 13 18 (+1.00+0.00i)
>>
>> 4C3 2 3 14 15 16 17 19 20 (+1.00+0.00i)
>> (+1.00+0.00i)
>>
>> I 4 (+1.00+0.00i)
>>
>> 3IC2 7 12 24 (+1.00+0.00i)
>>
>> 4IC3 5 6 8 9 10 11 22 23 (+1.00+0.00i)
>> (+1.00+0.00i)
>>
>>
>>
>> bnd ndg eigval E 3C2 4C3 trsym:cannot find class
>>
>>
>>
>>
>>
>> I went through the archive, and found this usually happens in the case
>> of the k point in the BZ surface of nonsymmorphic space group. But my
>> structure have 204 Im-3 space group and is symmorphic as indicated by x
>> symmetry. Also I was trying to analysis the GAMMA point which is the
>> center of BZ. But I do found that the k point which is not special point
>> works well with irrep. Another point is there are several exponential in
>> the table above instead of simple value. Could anyone tell me what’s the
>> reason of this error?
>>
>>
>>
>> Thanks a lot for your effort in advance.
>>
>>
>>
>> Best
>>
>> Kefeng Wang
>>
>>
>>
>> _______________________________________________
>> 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 WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
> _______________________________________________
> 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
> _______________________________________________
> 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
More information about the Wien
mailing list