[Wien] Help of Fermi Surface

[Gregory Pomrehn]

The first three columns are the x,y,z coordinates of each kpoint in units
of 1/bohr.   I have not used that procedure for plotting the fermi surface,
but I would guess x-len and y-len could be set to the maximum values in
columns 1 and 2 respectively.  Or if you are using the "FLIP" setting,
maybe set both x-len and y-len to the same maximum value.

Greg


2012/3/11 Alex Animalu <ibr32 at yahoo.com>

> 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?
>
> Please help me out as I am stuck.
>
> 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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