[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
More information about the Wien
mailing list