[Wien] Problem with plotting bandstructure with IRREP

[Peter Blaha]

Is the ps-file from spaghetti ok ?

Am 06.10.2013 08:38, schrieb Rocquefelte:
> Dear All,
>
> I am doing a calculation for a symmorphic space group using the WIEN2k_12 version.
> I wanted to plot the band structure using "x irrep".
> After doing all steps:
>
> x lapw1 -p -band
> x irrep -p
> x spaghetti -p
>
> I obtained the following message:
>
> number of k-points read in case.vector=         101
>   here           1 C3i
>   here          43 C3
>   here          64 Ci
> SPAGH END
> 1.629u 1.283s 0:02.93 98.9%    0+0k 0+0io 0pf+0w
>
> Thus ... no problems!
>
> However, I can't plot the bandstructure.
>
> I tried to use xmgrace and here is the error message I have obtained:
>
> [Error] No valid graph selected:  VIEW 0.120000, 0.150000, 0.900000, 1.280000
> [Error] No valid axis selected:  XAXIS  LABEL CHAR SIZE 1.5
> [Error] No valid axis selected:  XAXIS  TICKLABEL CHAR SIZE 1.25
> [Error] No valid axis selected:  YAXIS  LABEL CHAR SIZE 1.5
> [Error] No valid axis selected:  YAXIS  TICKLABEL CHAR SIZE 1.25
> [Error] No valid axis selected:  XAXIS  TICK MAJOR GRID ON
> [Error] No valid axis selected:  XAXIS  TICK SPEC TYPE BOTH
> [Error] No valid axis selected:  XAXIS  TICK SPEC 4
> [Error] No valid axis selected:  XAXIS  TICK MAJOR   0, 0.00000
> [Error] No valid axis selected:  XAXIS TICKLABEL            0 ,"\xG"
> [Error] No valid axis selected:  XAXIS  TICK MAJOR   1, 0.14464
> [Error] No valid axis selected:  XAXIS TICKLABEL            1 ,"            "
> [Error] No valid axis selected:  XAXIS  TICK MAJOR   2, 0.21192
> [Error] No valid axis selected:  XAXIS TICKLABEL            2 ,"M           "
> [Error] No valid axis selected:  XAXIS  TICK MAJOR   3, 0.33427
> [Error] No valid axis selected:  XAXIS TICKLABEL            3 ,"\xG"
>
> Did you ever had such problem? It seems that all is correct except the plotting, as soon as I include IRREP.
>
> Regards
>
> Xavier
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------