[Wien] Regarding bands.agr format

[Fecher, Gerhard]

when you open the agr file with an editor (it is already a simple ASCII file)
then you find that the columns are
#    k       ene     character

otherwise, the data are rather the same as in the ene file just that kx, ky, kz are not printed.

if you have to consecutive   k, ene   points with the same values (within the same bandindex), 
then this is already in the definition of the k points when you calculate the spaghetti

(or do you mean you have only 15-20 k points, but the number of k points should be the same for each band ? and must not vary !)

You may either export the bands you need in separate files
or you will have them separated by an empty line in one file
(you may ignore the third column that contains the size for band character plots)

Note if you have e.g. twofold degenerate bands, they may appear twice. 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbhamu85 at gmail.com]
Gesendet: Mittwoch, 4. Januar 2017 07:56
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Regarding bands.agr format

Thank you very much Gavin for detailed description, I will try it.

Dear Prof. Fecher,
I tried it but it was not well separated in columns.
After each 15 data points, there is overlapping in the evergy, k-points and the thrid column 0.70. so if start to well separate them, it may take too much time. So that's why I asked for any other solutions.

Do have any idea why I am getting overlapping in colum data after each 15-20 rows?

Sincerely
Bhamu


On 04-Jan-2017 12:10 PM, "Fecher, Gerhard" <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>> wrote:
Why not simply using Data--Export--ASCII in (XM)Grace ?
Works in Linux, Windows, and most probably also in iOS.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Gavin Abo [gsabo at crimson.ua.edu<mailto:gsabo at crimson.ua.edu>]
Gesendet: Mittwoch, 4. Januar 2017 06:35
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Regarding bands.agr format

.dat is a generic extension often used for any "data" file. So which
.dat format?  There are different text and binary [1] .dat formats out
there.

If your trying to plot k (column 4) vs E (column 5) [2,3] in Origin, you
should be able to import the case.spaghetti_ene into Origin [4].  You
just need to figure out the import data settings [5] to get the data to
come in as you want it.  After the import, you should be able to export
as a .dat [6].

There is a WIEN2k Matlab plotting script in section "10.7.2
Bandstructure Plot" of the thesis titled "Angle Dependent
Magnetoresistance in Ti2Ba2CuO6+𝛿" [7] that you can see as an example.
You could modify it to output a .dat in your preferred data format or
use it as a guide to make a program in the coding language of your choice.

[1] Ascii vs. Binary Files:
https://www.cs.umd.edu/class/sum2003/cmsc311/Notes/BitOp/asciiBin.html
[2]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00803.html
[3] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009659.html
[4]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10643.html
[5] http://www.originlab.com/doc/User-Guide/Import-Data
[6] http://www.originlab.com/doc/Origin-Help/Export-Wks-Mat
[7] http://matthewfrench.net/thesis/matt_thesis.pdf

On 1/3/2017 11:06 AM, Dr. K. C. Bhamu wrote:
> Dear users
> May I know, how to convert case.bands.agr file in *.dat format?
>
> Sincerely
> Bhamu
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