[QE-users] Fwd: Problem with Band Structure Post-processing calculation

[Jasleen Kaur]

Dear All,
I am trying to run the band structure calculation for Cr-Pt alloy with
Spin-Orbit coupling.
I was successful in running 'scf' and 'bands' calculations with pw.x.
However, the bands.x calculation is not converging nor is it giving me any
kind of an error. (On a side note, this method works perfectly fine for the
system without SOC)
I have attached all the input files from the beginning along with their
output files:
 pwscf_band.in
<https://drive.google.com/file/d/12d5q4DkAzvnSwRlf5twSLKi24pJ0u8La/view?usp=drive_web>
 pwscf_band.out
<https://drive.google.com/file/d/1JZSwn_b3myBIARlgjNwqsFdnMTxpSvxf/view?usp=drive_web>
 pwscf_pp.in
<https://drive.google.com/file/d/1ffSzV44STO-zjWv3kQ0JUBfEbg0fyVlC/view?usp=drive_web>
 pwscf_pp.out
<https://drive.google.com/file/d/1yFrjGSDmAbyOq4glZqHGVCzMUpFULrBC/view?usp=drive_web>
 pwscf_scf.in
<https://drive.google.com/file/d/1PZ8vxtPUFwDk_aMGc6YYbvQlfg4sg3q9/view?usp=drive_web>
 pwscf_scf.out
<https://drive.google.com/file/d/1Y1lfNqzHTS6eae8pzg4v4GS-1DFl6qxx/view?usp=drive_web>
Could you please look into this and let me know if I am missing anything.
Any help would be appreciated.

Thank you

Best
Jasleen Kaur
Graduate Student at UCSD.
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