<div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div>Dear All,</div><div>I am trying to run the band structure calculation for Cr-Pt alloy with Spin-Orbit coupling. </div><div>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) </div><div>I have attached all the input files from the beginning along with their output files:</div><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:rgb(245,245,245);padding:5px;font-family:arial;font-weight:bold;font-size:13px;border:1px solid rgb(221,221,221);line-height:1"><a href="https://drive.google.com/file/d/12d5q4DkAzvnSwRlf5twSLKi24pJ0u8La/view?usp=drive_web" style="display:inline-block;max-width:366px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration-line:none;padding:1px 0px;border:none" aria-label="pwscf_band.in" target="_blank"><img style="vertical-align:bottom;border:none" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">pwscf_band.in</span></a><img style="opacity:0.55;float:right;display:none"></div><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:rgb(245,245,245);padding:5px;font-family:arial;font-weight:bold;font-size:13px;border:1px solid rgb(221,221,221);line-height:1"><a href="https://drive.google.com/file/d/1JZSwn_b3myBIARlgjNwqsFdnMTxpSvxf/view?usp=drive_web" style="display:inline-block;max-width:366px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration-line:none;padding:1px 0px;border:none" aria-label="pwscf_band.out" target="_blank"><img style="vertical-align:bottom;border:none" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">pwscf_band.out</span></a><img style="opacity:0.55;float:right;display:none"></div><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:rgb(245,245,245);padding:5px;font-family:arial;font-weight:bold;font-size:13px;border:1px solid rgb(221,221,221);line-height:1"><a href="https://drive.google.com/file/d/1ffSzV44STO-zjWv3kQ0JUBfEbg0fyVlC/view?usp=drive_web" style="display:inline-block;max-width:366px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration-line:none;padding:1px 0px;border:none" aria-label="pwscf_pp.in" target="_blank"><img style="vertical-align:bottom;border:none" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">pwscf_pp.in</span></a><img style="opacity:0.55;float:right;display:none"></div><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:rgb(245,245,245);padding:5px;font-family:arial;font-weight:bold;font-size:13px;border:1px solid rgb(221,221,221);line-height:1"><a href="https://drive.google.com/file/d/1yFrjGSDmAbyOq4glZqHGVCzMUpFULrBC/view?usp=drive_web" style="display:inline-block;max-width:366px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration-line:none;padding:1px 0px;border:none" aria-label="pwscf_pp.out" target="_blank"><img style="vertical-align:bottom;border:none" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">pwscf_pp.out</span></a><img style="opacity:0.55;float:right;display:none"></div><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:rgb(245,245,245);padding:5px;font-family:arial;font-weight:bold;font-size:13px;border:1px solid rgb(221,221,221);line-height:1"><a href="https://drive.google.com/file/d/1PZ8vxtPUFwDk_aMGc6YYbvQlfg4sg3q9/view?usp=drive_web" style="display:inline-block;max-width:366px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration-line:none;padding:1px 0px;border:none" aria-label="pwscf_scf.in" target="_blank"><img style="vertical-align:bottom;border:none" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">pwscf_scf.in</span></a><img style="opacity:0.55;float:right;display:none"></div><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:rgb(245,245,245);padding:5px;font-family:arial;font-weight:bold;font-size:13px;border:1px solid rgb(221,221,221);line-height:1"><a href="https://drive.google.com/file/d/1Y1lfNqzHTS6eae8pzg4v4GS-1DFl6qxx/view?usp=drive_web" style="display:inline-block;max-width:366px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration-line:none;padding:1px 0px;border:none" aria-label="pwscf_scf.out" target="_blank"><img style="vertical-align:bottom;border:none" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">pwscf_scf.out</span></a><img style="opacity:0.55;float:right;display:none"></div><div></div><div>Could you please look into this and let me know if I am missing anything. </div><div>Any help would be appreciated.</div><div><br></div><div>Thank you</div><div><br></div><div>Best</div><div>Jasleen Kaur</div><div>Graduate Student at UCSD. </div></div>
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