Need help to draw Bandstructure and DOS
Moderators: MMNSchmitt, gonze
Need help to draw Bandstructure and DOS
dear all
I have some output file.
I want to plot bandstructure diagram and dos.
I don't know how to plot.
I have tried with abinitbandstructure.py. (In windows xp system).
I donot know how to view.
Please Help me
Thanks
I have some output file.
I want to plot bandstructure diagram and dos.
I don't know how to plot.
I have tried with abinitbandstructure.py. (In windows xp system).
I donot know how to view.
Please Help me
Thanks
Re: Need help to draw Bandstructure and DOS
With bandstructuremaker.py
you should obtain a .agr file which can be seen with xmgrace.
I do not know if there is a version for windows though.
The manual for bandstructure makes is in:
[abinit]/doc/users/AbinitBandStructureMaker_manual.tex
To get the DOS you can add to your input file:
prtdos 1
Then you will find a file _DOS
you should obtain a .agr file which can be seen with xmgrace.
I do not know if there is a version for windows though.
The manual for bandstructure makes is in:
[abinit]/doc/users/AbinitBandStructureMaker_manual.tex
To get the DOS you can add to your input file:
prtdos 1
Then you will find a file _DOS
Tonatiuh Rangel
Re: Need help to draw Bandstructure and DOS
Dear all
I'm still lacking to draw the band structure since i'm using windows xp(i think).
can any one tell where i can get the band diagram data (for ex, in out file or _Eig file etc).
From that is it possible to extract the data for band structure? so that i can extract and draw the graph myself using some graph drawing tools
Thanks in advance
I'm still lacking to draw the band structure since i'm using windows xp(i think).
can any one tell where i can get the band diagram data (for ex, in out file or _Eig file etc).
From that is it possible to extract the data for band structure? so that i can extract and draw the graph myself using some graph drawing tools
Thanks in advance
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Re: Need help to draw Bandstructure and DOS
Hi!
You can find band data in the EIG file. For each k-point there you can find all the eigenvalues. But in windows (as rangel already said) you'll have to format these data by yourself (or make a program which will do it for you).
For example, if your system has 9 k-points and 6 bands, your formatted file should look like (e_ik is the eigenvalue of the k-th band for the i-th k-point)
1 e_11 e_12 e_13 ....... e_16
2 e_21 e_22 e_23 ....... e_26
.
.
.
9 e_91 e_92 e_93 ....... e_96
Best regards,
Igor L.
You can find band data in the EIG file. For each k-point there you can find all the eigenvalues. But in windows (as rangel already said) you'll have to format these data by yourself (or make a program which will do it for you).
For example, if your system has 9 k-points and 6 bands, your formatted file should look like (e_ik is the eigenvalue of the k-th band for the i-th k-point)
1 e_11 e_12 e_13 ....... e_16
2 e_21 e_22 e_23 ....... e_26
.
.
.
9 e_91 e_92 e_93 ....... e_96
Best regards,
Igor L.
Re: Need help to draw Bandstructure and DOS
Thanks a lot
Let me try to format it and i'll post the results
Regards
Let me try to format it and i'll post the results
Regards
Re: Need help to draw Bandstructure and DOS
Dear all
Can any one give me matlab code to view band structure
Thanks in advance
Can any one give me matlab code to view band structure
Thanks in advance