[Wien] Help of Fermi Surface

[Peter Blaha]

From
0.00000 0.00000 0.58630 0.00000 -48.67837
...
0.46234 0.00000 0.58630 0.46234 -48.67822

you can see that the "x-length" is  0.46234  (and you go into the (kx,0,0) -dir.)

from
0.00000 0.00000 0.58630 0.00000 -48.67837
...
0.00000 0.02669 0.58630 0.77054 -48.67836
...
last line, (which you did not show),

one can see that you go into (0,ky,0) direction.

The y-length is now given by ky value of your last line
in spaghetti_ene,


Am 12.03.2012 01:02, schrieb Alex Animalu:
> 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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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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