Issue in Prjected band structure.

AdityaRoy-1996 / Projected-Bands-in-Quantum-Espresso

Projected Electronic Bands in Quantum Espresso

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Issue in Prjected band structure. #4

Open Ashutosh23M opened 1 year ago

Ashutosh23M commented 1 year ago

Hi i am using your code for fat band calculation. BUt am getting some error in QE-7.2 version: That is; ashutosh@Ashutosh:~/CsSnI3-Cubic/GGA/ftband$ python3 band_projection.py The Fermi Level is at 3.9477 eV is subtracted in plots Traceback (most recent call last): File "/home/ashutosh/CsSnI3-Cubic/GGA/ftband/band_projection.py", line 1250, in project_bands( File "/home/ashutosh/CsSnI3-Cubic/GGA/ftband/band_projection.py", line 1070, in project_bands knames = read_kpoints(bands_in) File "/home/ashutosh/CsSnI3-Cubic/GGA/ftband/band_projection.py", line 540, in read_kpoints kname = r'$' + kpoints[i].split()[-1].split('!')[1] + '$' IndexError: list index out of range

But when i use it in QE 7.0 the code is working. can you please help me out how to rectify this.

AdityaRoy-1996 commented 1 year ago

Hi i am using your code for fat band calculation. BUt am getting some error in QE-7.2 version: That is; ashutosh@Ashutosh:~/CsSnI3-Cubic/GGA/ftband$ python3 band_projection.py The Fermi Level is at 3.9477 eV is subtracted in plots Traceback (most recent call last): File "/home/ashutosh/CsSnI3-Cubic/GGA/ftband/band_projection.py", line 1250, in project_bands( File "/home/ashutosh/CsSnI3-Cubic/GGA/ftband/band_projection.py", line 1070, in project_bands knames = read_kpoints(bands_in) File "/home/ashutosh/CsSnI3-Cubic/GGA/ftband/band_projection.py", line 540, in read_kpoints kname = r'$' + kpoints[i].split()[-1].split('!')[1] + '$' IndexError: list index out of range

But when i use it in QE 7.0 the code is working. can you please help me out how to rectify this.

Please provide me your input files.

Ashutosh23M commented 1 year ago

CsSnI3.txt this is the scf input file.

I ama using QE.7.2 and python Python 3.10.12. as python 3.8 is no more supporting.

Ashutosh23M commented 1 year ago

And thank you very much for your quick reply.

AdityaRoy-1996 commented 1 year ago

CsSnI3.txt this is the scf input file.

I ama using QE.7.2 and python Python 3.10.12. as python 3.8 is no more supporting.

Actually its not python or QE problem, the way bands.in files is written.

This is my file that is working (Kpoints only)

K_POINTS crystal_b 4 0.0000000000 0.0000000000 0.0000000000 19 !\Gamma 0.0000000000 0.5000000000 0.0000000000 19 !X 0.5000000000 0.5000000000 0.0000000000 19 !M 0.0000000000 0.0000000000 0.0000000000 0 !\Gamma

Ashutosh23M commented 1 year ago

thanks a lot sir. I could able to get the expected result. Can i get your mail Id to reach you for some doubts regarding DFT.

AdityaRoy-1996 commented 1 year ago

thanks a lot sir. I could able to get the expected result. Can i get your mail Id to reach you for some doubts regarding DFT.

roy.aditya.aditya@gmail.com

Thanks!