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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