[Wien] Plotting of band structure by origin software

[Gerhard H Fecher]

You should put each band of the spaghetti files in an Origin worksheet, then 
you can plot it.
The easiest way is to write a short Fortran program doing the job for you. 
Then you can restrict the bands to the energy range you like to plot, what 
makes the Origin file much smaller.

mAm Dienstag, 22. November 2005 10:33 schrieb Khuong P. Ong:
> Dear Wien2k users,
> 
>   May I ask for your help?
> 
>   I would like to reproduce the band structure by using origin 
> software. Which file should I use to plot the band structure: 
> case.qtlup/dn or case.spaghettiup/dn_ene?
> 
>   When I look at the case.qtlup/dn and case.spaghettiup/dn_ene I 
> really do not understand. Could someone explain for me the structure 
> of these files?
> 
> case.qtlup
> 
>   JATOM  1  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
>   JATOM  2  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
>   JATOM  3  MULT= 2  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
>   BAND:   1
>    -6.15369  1 0.99570    0.99570 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000
>    -6.15369  2 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000
>    -6.15369  3 0.00003    0.00000 0.00001 0.00001 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000
>    -6.15369  4 0.00426
>    -6.15369  1 0.99570    0.99570 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000
>    -6.15369  2 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000
>    -6.15369  3 0.00003    0.00000 0.00001 0.00001 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000
>    -6.15369  4 0.00426
>    -6.15370  1 0.99570    0.99570 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000
>    -6.15370  2 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000
>    -6.15370  3 0.00003    0.00000 0.00001 0.00001 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000
>    -6.15370  4 0.00426
> 
> 
> 
> case.spaghettiup_ene
>   bandindex:           1
>    -0.63165   0.00000   0.08943   0.00000 -93.25786
>    -0.61545   0.00000   0.09401   0.01683 -93.25786
>    -0.59926   0.00000   0.09860   0.03366 -93.25787
>    -0.58306   0.00000   0.10319   0.05050 -93.25790
>    -0.56687   0.00000   0.10777   0.06733 -93.25794
>    -0.55067   0.00000   0.11236   0.08416 -93.25798
>    -0.53448   0.00000   0.11694   0.10099 -93.25805
>    -0.51828   0.00000   0.12153   0.11783 -93.25811
>    -0.50208   0.00000   0.12611   0.13466 -93.25818
>    -0.48589   0.00000   0.13070   0.15149 -93.25826
>    -0.46968   0.00000   0.13529   0.16834 -93.25835
> 
> Regards,
> Khuong
> 
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