[Wien] Help on Fermi Surface Plotting
Alex Animalu
ibr32 at yahoo.com
Sun Mar 11 17:57:11 CET 2012
Dear Wien2k Users,
I am very new to WIEN2K and want to plot the Fermi surface following the instructions given in the UG. My question is on how to determine the x-len and y-len of the two directions of the plane (in bohr^-1). The UG said that this can be found in case.spaghetti_ene. Which line is this number located? Assuming my case.spaghetti_ene with total bandindex of 22 with the first band index is as shown below, how do I determine these two values from the data?
bandindex: 1
0.00000 0.00000 0.58630 0.00000 -48.67837
0.03082 0.00000 0.58630 0.03082 -48.67836
0.06165 0.00000 0.58630 0.06165 -48.67841
0.09247 0.00000 0.58630 0.09247 -48.67856
0.12329 0.00000 0.58630 0.12329 -48.67847
0.15412 0.00000 0.58630 0.15412 -48.67836
0.18494 0.00000 0.58630 0.18494 -48.67820
0.21576 0.00000 0.58630 0.21576 -48.67802
0.24659 0.00000 0.58630 0.24659 -48.67780
0.27740 0.00000 0.58630 0.27740 -48.67755
0.30822 0.00000 0.58630 0.30822 -48.67776
0.33905 0.00000 0.58630 0.33905 -48.67676
0.36987 0.00000 0.58630 0.36987 -48.67671
0.40069 0.00000 0.58630 0.40069 -48.67815
0.43152 0.00000 0.58630 0.43152 -48.67820
0.46234 0.00000 0.58630 0.46234 -48.67822
0.00000 0.02669 0.58630 0.77054 -48.67836
0.03082 0.02669 0.58630 0.80137 -48.67844
0.06164 0.02669 0.58630 0.83219 -48.67851
0.09246 0.02669 0.58630 0.86301 -48.67845
0.12329 0.02669 0.58630 0.89384 -48.67836
0.15411 0.02669 0.58630 0.92466 -48.67834
0.18493 0.02669 0.58630 0.95547 -48.67819
0.21576 0.02669 0.58630 0.98630 -48.67801
0.24658 0.02669 0.58630 1.01712 -48.67779
0.27740 0.02669 0.58630 1.04794 -48.67788
0.30823 0.02669 0.58630 1.07877 -48.67794
0.33905 0.02669 0.58630 1.10959 -48.67675
0.36987 0.02669 0.58630 1.14041 -48.67742
0.40070 0.02669 0.58630 1.17124 -48.67732
0.43152 0.02669 0.58630 1.20206 -48.67819
0.46234 0.02669 0.58630 1.23288 -48.67821
0.00000 0.05339 0.58630 1.54108 -48.67853
0.03082 0.05339 0.58630 1.57190 -48.67841
0.06164 0.05339 0.58630 1.60272 -48.67849
0.09247 0.05339 0.58630 1.63354 -48.67843
Thank you very much in anticipation for your help
Alex A.
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