[Wien] 2D fermisurface generation

Mon Sep 26 08:47:58 CEST 2011

Naturally, depending on the selected plane, the FS plot is not necessarily a square, but
could be a rectangle and you have to provide some information about the length of the
x and y axis.

So either examine your k-mesh in this plane. If one direction is along X in a primitive cell,
its length is 2 pi /a (0,0,0.5). Do the same along the other direction.

Examination of spaghetti_ene may also help: From the lines

 > 0.00000 0.00000 0.00000 0.00000 -52.73546
...
 > 0.00000 0.00000 0.26592 0.26592 -52.73545

it is obvious that the x-axis has a length of 0.26592 bohr^-1.

And somewhere towards the end of the file you find a line:
max-x max-y 0.000000 L E
Taking the length of this vector gives the Y-length.

PS: Of course you can "scale" these length and multiply them
eg. with 20 to get a plot of about 5 cm length.

> .spaghetti_ene file
> 16,11,？,？,31,21,0,1
> bandindex: 1
> 0.00000 0.00000 0.00000 0.00000 -52.73546
> 0.00000 0.00000 0.00887 0.00887 -52.73546
> 0.00000 0.00000 0.01773 0.01773 -52.73546
> 0.00000 0.00000 0.02659 0.02659 -52.73545
> 0.00000 0.00000 0.03546 0.03546 -52.73545
> 0.00000 0.00000 0.04432 0.04432 -52.73563
> 0.00000 0.00000 0.05318 0.05318 -52.73564
> 0.00000 0.00000 0.06205 0.06205 -52.73564
> 0.00000 0.00000 0.07091 0.07091 -52.73564
> 0.00000 0.00000 0.07978 0.07978 -52.73564
> 0.00000 0.00000 0.08864 0.08864 -52.73565
> 0.00000 0.00000 0.09750 0.09750 -52.73565
> 0.00000 0.00000 0.10637 0.10637 -52.73565
> 0.00000 0.00000 0.11523 0.11523 -52.73565
> 0.00000 0.00000 0.12409 0.12409 -52.73565
> 0.00000 0.00000 0.13296 0.13296 -52.73565
> 0.00000 0.00000 0.14183 0.14183 -52.73565
> 0.00000 0.00000 0.15069 0.15069 -52.73565
> 0.00000 0.00000 0.15955 0.15955 -52.73565
> 0.00000 0.00000 0.16842 0.16842 -52.73565
> 0.00000 0.00000 0.17728 0.17728 -52.73565
> 0.00000 0.00000 0.18614 0.18614 -52.73564
> 0.00000 0.00000 0.19501 0.19501 -52.73564
> 0.00000 0.00000 0.20387 0.20387 -52.73564
> 0.00000 0.00000 0.21274 0.21274 -52.73545
> 0.00000 0.00000 0.22160 0.22160 -52.73546
> 0.00000 0.00000 0.23046 0.23046 -52.73546
> 0.00000 0.00000 0.23933 0.23933 -52.73546
> 0.00000 0.00000 0.24819 0.24819 -52.73546
> 0.00000 0.00000 0.25705 0.25705 -52.73545
> 0.00000 0.00000 0.26592 0.26592 -52.73545
> 0.01454 0.01454 0.00000 0.35458 -52.73549
> 0.01454 0.01454 0.00887 0.36344 -52.73549
> 0.01454 0.01454 0.01773 0.37230 -52.73558
> 0.01454 0.01454 0.02659 0.38117 -52.73558
> 0.01454 0.01454 0.03546 0.39004 -52.73558
> 0.01454 0.01454 0.04432 0.39890 -52.73558
> 0.01454 0.01454 0.05318 0.40776 -52.73558
> 0.01454 0.01454 0.06205 0.41663 -52.73558
> 0.01454 0.01454 0.07091 0.42549 -52.73568
> 0.01454 0.01454 0.07978 0.43435 -52.73568
> 0.01454 0.01454 0.08864 0.44322 -52.73568
> 0.01454 0.01454 0.09750 0.45208 -52.73568
> 0.01454 0.01454 0.10637 0.46095 -52.73568
> 0.01454 0.01454 0.11523 0.46981 -52.73568
> 0.01454 0.01454 0.12409 0.47867 -52.73568
> 0.01454 0.01454 0.13296 0.48754 -52.73568
> 0.01454 0.01454 0.14183 0.49640 -52.73568
> 0.01454 0.01454 0.15069 0.50526 -52.73568
> 0.01454 0.01454 0.15955 0.51413 -52.73568
> 0.01454 0.01454 0.16842 0.52300 -52.73568
> 0.01454 0.01454 0.17728 0.53186 -52.73568
> 0.01454 0.01454 0.18614 0.54072 -52.73567
> 0.01454 0.01454 0.19501 0.54959 -52.73566
> 0.01454 0.01454 0.20387 0.55845 -52.73557
> 0.01454 0.01454 0.21274 0.56731 -52.73557
> 0.01454 0.01454 0.22160 0.57618 -52.73549
> 0.01454 0.01454 0.23046 0.58504 -52.73549
> 0.01454 0.01454 0.23933 0.59391 -52.73549
> 0.01454 0.01454 0.24819 0.60277 -52.73550
> 0.01454 0.01454 0.25705 0.61163 -52.73549
> 0.01454 0.01454 0.26592 0.62050 -52.73548
> 0.02907 0.02907 0.00000 0.70916 -52.73577
> 0.02907 0.02907 0.00887 0.71802 -52.73568
> 0.02907 0.02907 0.01773 0.72688 -52.73568
> 0.02907 0.02907 0.02659 0.73575 -52.73568
> 0.02907 0.02907 0.03546 0.74461 -52.73569
> 0.02907 0.02907 0.04432 0.75347 -52.73569
> 0.02907 0.02907 0.05318 0.76234 -52.73569
> 0.02907 0.02907 0.06205 0.77121 -52.73569
> 0.02907 0.02907 0.07091 0.78007 -52.73569
> 0.02907 0.02907 0.07978 0.78893 -52.73569
> 0.02907 0.02907 0.08864 0.79780 -52.73569
> 0.02907 0.02907 0.09750 0.80666 -52.73578
> 0.02907 0.02907 0.10637 0.81552 -52.73578
> 0.02907 0.02907 0.11523 0.82439 -52.73578
> 0.02907 0.02907 0.12409 0.83325 -52.73578
> 0.02907 0.02907 0.13296 0.84212 -52.73578
> 0.02907 0.02907 0.14183 0.85098 -52.73578
> 0.02907 0.02907 0.15069 0.85984 -52.73578
> 0.02907 0.02907 0.15955 0.86871 -52.73578
> 0.02907 0.02907 0.16842 0.87757 -52.73578
> 0.02907 0.02907 0.17728 0.88643 -52.73576
> 0.02907 0.02907 0.18614 0.89530 -52.73576
> 0.02907 0.02907 0.19501 0.90417 -52.73576
> 0.02907 0.02907 0.20387 0.91303 -52.73567
> 0.02907 0.02907 0.21274 0.92189 -52.73567
>
> Thanks in advance
> mingcui
>
>
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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: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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