[Wien] x spaghetti problem for spin-orbit calculation on rhombohedral structure

[Peter Blaha]

We had this many times before:

When you run    x irrep   at some point, and later change k-mesh or something else, you have to:

x irrep      again  (after   x lapw1)

or    rm case.irrep      to remove the irred.repr. belonging to a different calculation.

Am 23.11.2011 21:14, schrieb iaki island:
> Dear Wien Users,
>
> - I am running wien version 10.1 on a machine of type Intel(R) Xeon(R) CPU  with
> operating system GNU/Linux, fortran compiler 77.
>
> - The purpose of my calculations is to get quantity Spaghetti.
>
> - I am running this case (TlBiTe2.struct) using this input (below) and these commands (x spaghetti).
>
> The "x spaghetti" calculation has a problem along specific parts of the Brillouin zone in that it is not able to calculate them. When I try to calculate the band structure along
> the reciprocal co-ordinates:-
>
>   0.0 0.0 0.0 (Gamma point)
>   0.5 0.0 0.0
>   0.5 0.0 0.5
>   0.0 0.0 0.0 (back to Gamma)
>
> I get the following output from "x spaghetti"  :
> -----------------------------------------------------------------
> number of k-points read in case.vector=         201
>   here          67 C2h
> SPAGH END
> 0.222u 0.149s 0:00.37 97.2%0+0k 0+0io 0pf+0w
> -----------------------------------------------------------------
>
> After this, the spaghetti cannot be calculated.
> So there appears to be a problem a k point 67, belonging to the irreducible representation C2h.
> Any ideas why I am having this problem? Any ideas how to solve this? Can I provide more information? I have searched the archives of this forum with vanishing success.
>
> Many thanks
>
> II
>
> - Yes, I have browsed the archives AND READ THE USERS GUIDE and the
> FAQ pages Peter provides, but I couldn't solve my problem that way.
>
>
> blebleble
> R   LATTICE,NONEQUIV.ATOMS:  3166_R-3m
> MODE OF CALC=RELA unit=bohr
>    8.554151  8.554151 43.685994 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 4
> Tl1+       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 81.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
>            MULT= 1          ISPLIT= 4
> Bi3+       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.75000000 Y=0.75000000 Z=0.75000000
>            MULT= 2          ISPLIT= 4
>        -3: X=0.25000000 Y=0.25000000 Z=0.25000000
> Te2-       NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 52.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>    12      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0-1 0.00000000
>         1
> -1 0 0 0.00000000
>   0 0-1 0.00000000
>   0-1 0 0.00000000
>         2
>   0-1 0 0.00000000
> -1 0 0 0.00000000
>   0 0-1 0.00000000
>         3
>   0 0-1 0.00000000
> -1 0 0 0.00000000
>   0-1 0 0.00000000
>         4
>   0-1 0 0.00000000
>   0 0-1 0.00000000
> -1 0 0 0.00000000
>         5
>   0 0-1 0.00000000
>   0-1 0 0.00000000
> -1 0 0 0.00000000
>         6
>   0 0 1 0.00000000
>   0 1 0 0.00000000
>   1 0 0 0.00000000
>         7
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>   1 0 0 0.00000000
>         8
>   0 0 1 0.00000000
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>         9
>   0 1 0 0.00000000
>   1 0 0 0.00000000
>   0 0 1 0.00000000
>        10
>   1 0 0 0.00000000
>   0 0 1 0.00000000
>   0 1 0 0.00000000
>        11
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>        12
>
>
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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    WWW: http://info.tuwien.ac.at/theochem/
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