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<body class='hmmessage'><div dir='ltr'><span style="color: rgb(35, 31, 32); font-family: Nylas-Pro, Helvetica, 'Lucidia Grande', sans-serif; font-size: 14.5px; line-height: 21.75px;">Dear All,</span><div style="max-width: 100%; color: rgb(35, 31, 32); font-family: Nylas-Pro, Helvetica, 'Lucidia Grande', sans-serif; font-size: 14.5px; line-height: 21.75px;"><div style="max-width: 100%;"><br></div><div style="max-width: 100%;">I am a research scholar at dept. of Physics, University of Mumbai. I am currently interested to work on the Topological insulator materials and for the same I require to perform DFT calculations with spin orbital coupling (SOC). only thing I found in the pw.x manual was of including the terms </div><div style="max-width: 100%;">noncolin<span style="line-height: 1.4;">= .true.</span><br></div><div style="max-width: 100%;">lspinorb= .true.<br></div><div style="max-width: 100%;"><span style="line-height: 1.4;">to be added to the &SYSTEM name list, for the calculation with SOC</span><br></div></div><div style="max-width: 100%; color: rgb(35, 31, 32); font-family: Nylas-Pro, Helvetica, 'Lucidia Grande', sans-serif; font-size: 14.5px; line-height: 21.75px;"><div style="max-width: 100%;"><br></div><div style="max-width: 100%;">My query is that I should be running the SCF (or relax / vc-relax) Calculations with above term included and than proceed with the calcuation of of band structure with the parameter:</div><div style="max-width: 100%;">calcultion = 'bands',</div><div style="max-width: 100%;"><br></div><div style="max-width: 100%;">Regards,</div><div style="max-width: 100%;">Ghadiyali Mohammed Kader,</div><div style="max-width: 100%;">Research Scholar,</div><div style="max-width: 100%;">Dept. of Physics,</div><div style="max-width: 100%;">University of Mumbai.</div></div> </div></body>
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