[Wien] irrep error for symmorphic space group
Fecher, Gerhard
fecher at uni-mainz.de
Tue Sep 20 10:56:56 CEST 2016
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
>
>
>
> _______________________________________________
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>
--
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
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