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<body class='hmmessage'><div dir='ltr'>Dear All,<br><br>I am a new user of Quantum Espresso code. I have carbon, hydrogen and bismuth atoms in my system and want to do the non-collinear calculation. Can I use C.pbe-mt_fhi.UPF, H.pbe-kjpaw.UPF and Bi_MT_PBE.UPF as the pseudopotentials for these three atoms when calculating the band structure? I check the pseudopotential files and found the the following information.<br><br>For C.pbe-mt_fhi.UPF<br><br> Generated using FHI98PP, converted with fhi2upf.x v.5.0.2<br> Origin: Abinit web site<br> Date: 08-Sep-2012 (PG)<br> Pseudopotential type: SL<br> Element: C<br> Functional: PBE<br><br> Suggested minimum cutoff for wavefunctions: 0. Ry<br> Suggested minimum cutoff for charge density: 0. Ry<br> The Pseudo was generated with a Scalar-Relativistic Calculation<br> L component and cutoff radius for Local Potential: 2 0.0000<br><br><br>For H.pbe-kjpaw.UPF<br><br> Generated using "atomic" code by A. Dal Corso (espresso distribution)<br> Author: "Lorenzo Paulatto" /paulatto@sissa.it/<br> Generation date: 15Apr2008<br> Pseudopotential type: PAW<br> Element: H<br> Functional: SLA PW PBX PBC<br><br> Suggested minimum cutoff for wavefunctions: 46. Ry<br> Suggested minimum cutoff for charge density: 201. Ry<br> The Pseudo was generated with a Non-Relativistic Calculation<br> L component and cutoff radius for Local Potential: 1 0.7500<br><br>For Bi_MT_PBE.UPF<br><br> Generated using "atomic" code by A. Dal Corso (espresso distribution)<br> Author: anonymous<br> Generation date: 5Mar2010<br> Pseudopotential type: NC<br> Element: Bi<br> Functional: PBE<br><br> Suggested minimum cutoff for wavefunctions: 27. Ry<br> Suggested minimum cutoff for charge density: 108. Ry<br> The Pseudo was generated with a Fully-Relativistic Calculation<br> L component and cutoff radius for Local Potential: 0 2.2000<br> Pseudopotential contains additional information for spin-orbit calculations.<br><br><br>The Bi pseudopotential is fully relativistic and the C one is scalar relativistic; while H one is non relativistic. If I want to do the non-collinear calculation of band structure for my system, would anyone please give some suggestions on what pseudopotentials I should use for these atoms? Thank you very much in advance.<br><br>Kind regards,<br><br>Kieran Song<br> </div></body>
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