ABINIT Discussion Forums

hi ,
I want to plot my band structure by python i mean i want to change my out put to dbs file and my dbs file to agr file . agr file is a file than can be plotted by xmgrace software in linux system.
I MEAN :
file.out ===> file.out.dbs ====> file.out.dbs.agr
MY PROBLEM ....
file.out to file.out.dbs is successfully changed but When I want to change my file.out.dbs to file.out.dbs.agr
leads to an error like this...

Traceback (most recent call last):
File "AbinitBandStructureMaker.py", line 1283, in <module>
minLUMOlist.append(ctrl.Y[i][ctrl.nvalenceband])
IndexError: index out of bounds
how Can i plot my band structure??
Please guide
waiting for your response

Hi SSgmth,

You just need to change the number of valence bands in .dbs file. Let's say if you have total no. of electron is 40, total number of occupied bands will be 20 ( for insulator for example). Then you should not get any error.

Hope it helps.

Suvas

Hai,

I created the .dbs file and then the .agr file as per the instructions in the Abinit BandStructure Maker manual. But when I tried to open the .agr file in QtGrace, the following error came.
Can't stat file
[Error] No valid graph selected: TITLE "Band Structure from tbase3_5.out"
[Error] No valid graph selected: WORLD XMIN 0
[Error] No valid graph selected: WORLD XMAX 1
[Error] No valid graph selected: WORLD YMIN -13.1921985
[Error] No valid graph selected: WORLD YMAX 11.1406485
[Error] No valid axis selected: XAXIS TICK MAJOR SIZE 0.0
[Error] No valid axis selected: XAXIS TICK SPEC TYPE BOTH
[Error] No valid axis selected: XAXIS TICK SPEC 15
[Error] No valid axis selected: XAXIS TICK MAJOR 0, 0.0
[Error] No valid axis selected: XAXIS TICKLABEL 0, "A"
[Error] No valid axis selected: XAXIS TICK MAJOR 1, 0.264012900499
[Error] No valid axis selected: XAXIS TICKLABEL 1, "B"
[Error] No valid axis selected: XAXIS TICK MAJOR 2, 0.568868738844
[Error] No valid axis selected: XAXIS TICKLABEL 2, "C"
[Error] No valid axis selected: XAXIS TICK MAJOR 3, 1.0
[Error] No valid axis selected: XAXIS TICKLABEL 3, "D"
[Error] No valid axis selected: XAXIS LABEL "E\sG (indirect)\N = 0.45701 eV"
[Error] No valid axis selected: YAXIS LABEL "Energy (eV)"
[Error] No valid axis selected: YAXIS TICK MAJOR 5
[Error] No valid axis selected: YAXIS TICK MINOR 1
[Error] No valid axis selected: YAXIS TICK PLACE NORMAL
[Error] No valid axis selected: ALTYAXIS ON
[Error] No valid axis selected: ALTYAXIS TICKLABEL ON
[Error] No valid axis selected: ALTYAXIS TICKLABEL PLACE OPPOSITE
[Error] No valid axis selected: ALTYAXIS TICKLABEL TYPE SPEC
[Error] No valid axis selected: ALTYAXIS TICK TYPE SPEC
[Error] No valid axis selected: ALTYAXIS TICK SPEC 1
[Error] No valid axis selected: ALTYAXIS TICK MAJOR 0, 0.0
[Error] No valid axis selected: ALTYAXIS TICKLABEL 0, "\f{Symbol}e\f{}\sF\N"
[Error] No valid graph selected: FRAME LINEWIDTH 1
[Error] Can't allocate referred set
[Error] Can't allocate referred set

Can anyone help me to solve this problem. I am unable to understand what is this error and how it can be removed.

Regards