<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div><br></div><div><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">Hello all, </p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">I would appreciate some help using and understanding Wannier90 to plot a spin up and down band structure when SOC is applied. I have performed a GW calculation on the PtMnSb Heusler system with spin orbit coupling enabled (LSORBIT = True in VASP). I have looked at the tutorials and user guide but have been unable to achieve my goal. </p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">In my previous calculation without SOC, I was able to do this. I show the minimal relevant inputs for my VASP6.1.0 INCAR which interfaces with Wannier90/3.1.0. The output of the VASP calculation gives wannier90.1.amn, wannier90.1.chk, wannier90.1.eig, wannier90.1.mmn; and the (I assume) other spin channel of wannier90.2.amn, wannier90.2.chk, wannier90.2.eig, wannier90.2.mmn. This could then be used for the spin up and spin down band structures via Wannier90.</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">.</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">.</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">.</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">NBANDS = 72</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">LWANNIER90 = .TRUE. # run wannier90 in library mode</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">ISPIN = 2</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">MAGMOM = 1*0.0000 1*4.0000 1*0.0000</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"># number of wannier states</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">NUM_WANN = 36</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"># number of bloch bands</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">num_bands = 36 </p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">WANNIER90_WIN = "</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">use_bloch_phases = True</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">guiding_centres=true</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">exclude_bands = 37-72</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">begin projections</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">random</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">end projections</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">"</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">However, when SOC is included in the INCAR, the outputs of Wannier90 are only wannier90.amn, wannier90.chk, wannier90.eig, wannier90.mmn, so there is no longer a spin decomposition and I have been unable to find a way for this to be done. I can see in tutorials 8 and 17 there is guidance on this, but I have been unsuccessful in generating the subsequent files. I assume I should have some initial input to output the up and down band structures separately, or maybe I need to get the .spn file, but this is something I haven’t been able to do via any Wannier90 inputs in the .win file.</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 15px;"><br></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">Can someone please advice how to add in a spin up and down decomposition into the calculation with SOC?</p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 13px; line-height: normal; font-family: "Helvetica Neue"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">Thank you!</p></div></body></html>