[Wien] Problem with plotting bandstructure with IRREP

Rocquefelte xavier.rocquefelte at cnrs-imn.fr
Sun Oct 6 08:38:55 CEST 2013


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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