[Wien] Plotting of band structure by origin software

Khuong P. Ong ongpk at ihpc.a-star.edu.sg
Tue Nov 22 10:33:29 CET 2005


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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