[Wien] Irrep output file
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jun 29 07:28:43 CEST 2020
Hi
Yes of course. RLOs are not supported in auxiliary programs.
This is a typical example of "not providing enough information" for an
efficient help.
On 6/29/20 1:09 AM, Md. Fhokrul Islam wrote:
> Hi Prof. Blaha,
>
> I think the problem is probably with RLO orbitals. If I initialize
> spin-orbit without RLO then I get correct irrep. It works for both
> Wien2k_18.2 and 19.2.
>
>
> Thanks,
> Fhokrul
>
>
>
>
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *Sent:* Monday, June 22, 2020 8:44 AM
> *To:* wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] Irrep output file
> I don't know where the problem is.
>
> I used your struct file, initialized and did a non-scf
>
> x lapw0
> x lapw1 -band
> x lapwso
> x irrep -so
>
> There are no problems in outputirso. All irreps could be found, but
> please note, this is NOT scf !
>
> knum = 1 kname= Z
> k = 0.000000 0.000000 0.500000
>
> The point group is Ci
> ....
> bnd ndg eigval E I
> 1 2 -4.585464 2.00+0.00i 2.00+0.00i =G2+ + G2+
> 3 2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2-
> 5 2 -4.585388 2.00+0.00i 2.00+0.00i =G2+ + G2+
> 7 2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2-
> 9 2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2-
>
> 97 2 -4.173640 2.00-0.00i 2.00-0.00i =G2+ + G2+
> 99 2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2-
> 101 2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2-
> 103 2 -4.173567 2.00-0.00i 2.00-0.00i =G2+ + G2+
> 105 2 -4.173461 2.00-0.00i 2.00-0.00i =G2+ + G2+
> 107 2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2-
> 109 2 -4.172885 2.00+0.00i 2.00-0.00i =G2+ + G2+
> 111 2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2-
> 113 2 -4.172846 2.00+0.00i 2.00+0.00i =G2+ + G2+
> 115 2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2-
> 117 2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2-
> 119 2 -4.172669 2.00+0.00i 2.00+0.00i =G2+ + G2+
> 121 2 -2.391230 2.00-0.00i 2.00-0.00i =G2+ + G2+
> 123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2-
> 125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+
> 127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2-
>
>
> Maybe update to the most recent WIEN2k version.
>
> Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:
>> Dear users,
>>
>> I am trying to extract irreducible representation of eigenvalues. I have
>> obtained the case.outputirso and case.irrepso files. But I am not sure
>> if I understood these files correctly. The Ci point group has two
>> irreducible representations as listed in the file but many of the
>> eigenstates are labelled by "??". Am I doing anything wrong? The bands
>> 105 -108 are four-fold degenerate with irrep of the double group G2+,
>> G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what
>> are the complex numbers under operators E and I?
>>
>>
>> Case. outputirso:
>>
>> The point group is Ci
>> 2 symmetry operations in 2 classes
>> Table 6 on page 32 in Koster et al [7]
>> Table 11.4 on page 138 in Altmann et al [8]
>>
>> E I
>> G1+ A1g 1 1
>> G1- A1u 1 -1
>> --------------------
>> G2+ A1/2g 1 1
>> G2- A1/2u 1 -1
>>
>>
>> class, symmetry ops, exp(-i*k*taui)
>> E 2 (+1.00 0.00i)
>> I 1 (+1.00 0.00i)
>>
>> bnd ndg eigval E I
>> 1 2 -4.675588 1.99+0.00i -1.99-0.00i ??
>> 3 2 -4.675572 1.99-0.00i 1.99-0.00i ??
>> 5 2 -4.674606 1.98-0.00i -1.98+0.00i ??
>> ...
>> ...
>> 97 4 -4.261267 3.97+0.00i -0.00-0.00i ??
>> 101 4 -4.261167 3.99-0.00i 0.01+0.00i ??
>> 105 4 -4.260795 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2-
>> 109 4 -4.259344 3.99-0.00i 0.00+0.00i ??
>> 113 4 -4.258747 4.00+0.00i 0.00-0.00i =G2+ + G2+ + G2- + G2-
>> 117 4 -4.258715 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2-
>> 121 4 -2.333313 3.90-0.00i -0.01-0.00i ??
>> 125 4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
>> 129 4 -2.332321 3.93+0.00i -0.02+0.00i ??
>>
>> The corresponding bands in the case.irrepso file:
>> ....
>> 104 4 -4.261165 0 0 0 0 0 0 0 0
>> 105 4 -4.260795 2 1 2 1 -2 1 -2 1
>> 106 4 -4.260795 2 1 2 1 -2 1 -2 1
>> 107 4 -4.260791 2 1 2 1 -2 1 -2 1
>> 108 4 -4.260791 2 1 2 1 -2 1 -2 1
>> 109 4 -4.259344 0 0 0 0 0 0 0 0
>> 110 4 -4.259344 0 0 0 0 0 0 0 0
>> ....
>>
>> What are the numbers in column 4-7?
>>
>> Thanks,
>> Fhokrul
>>
>>
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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