[Wien] Irrep output file

Tue Jun 23 15:03:29 CEST 2020

Hi Prof. Blaha,

I have installed the latest version 19.2 and recalculated irrep (non-scf) but I am still getting the same as before. Maybe I am doing something wrong in setting up the calculation. Here are the steps I followed:

1. initialized lapw
2. initialized spin-orbit: initso
3. edited case.inso by setting ipr=1 and kpot=1 as mentioned in        the README file in the irrep directory (I also did with default         setting but got the same).
4. Chose a k-path for band calculation.

then I did a non-scf calculation just like you did.  So could you please let me know if I am doing something wrong.

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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