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<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Hi everyone!</div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> I am trying to calculate SOC band-structure for a 2D material. I was able to do calculation
without SOC using </span><span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(0, 0, 0);">input_dft = "vdW-DF-obk8"</span></div>
<div class="elementToProof"><span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(0, 0, 0);">However, by setting up SOC calculations using the following input tags I
get the following error. Which type of vdW functional is compatible with SOC calculations and how to include those corrections in scf calculation?</span></div>
<div class="elementToProof"><span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(0, 0, 0);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(0, 0, 0);">Best regards,</span></div>
<div class="elementToProof"><span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(0, 0, 0);">Eesha Andharia</span></div>
<div class="elementToProof"><span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(0, 0, 0);">Ph.D. Candidate,</span></div>
<div class="elementToProof"><span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(0, 0, 0);">MSEN-UARK</span></div>
<div class="elementToProof"><span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);">lspinorb = .true.</span></div>
<div style="text-align: left; text-indent: 0px; line-height: var(--hterm-charsize-height); white-space: pre; background-color: rgb(16, 16, 16); height: var(--hterm-charsize-height); display: block;">
<span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);"> noncolin = .true.
</span></div>
<div style="text-align: left; text-indent: 0px; line-height: var(--hterm-charsize-height); white-space: pre; background-color: rgb(16, 16, 16); height: var(--hterm-charsize-height); display: block;">
<span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);"> starting_magnetization(1) = 0.0</span></div>
<div style="text-align: left; text-indent: 0px; line-height: var(--hterm-charsize-height); white-space: pre; background-color: rgb(16, 16, 16); height: var(--hterm-charsize-height); display: block;">
<span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);"> starting_magnetization(2) = 0.0</span></div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; line-height: var(--hterm-charsize-height); white-space: pre; background-color: rgb(16, 16, 16); height: var(--hterm-charsize-height); display: block;">
<span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);"> starting_magnetization(3) = 0.0</span></div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; line-height: var(--hterm-charsize-height); white-space: pre; background-color: rgb(16, 16, 16); height: var(--hterm-charsize-height); display: block;">
<span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);"><br>
</span></div>
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<span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);"><br>
</span></div>
<div class="elementToProof" style="text-align: left; text-indent: 0px; line-height: var(--hterm-charsize-height); white-space: pre; background-color: rgb(16, 16, 16); height: var(--hterm-charsize-height); display: block;">
<span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);"> task # 111</span></div>
<div style="text-align: left; text-indent: 0px; line-height: var(--hterm-charsize-height); white-space: pre; background-color: rgb(16, 16, 16); height: var(--hterm-charsize-height); display: block;">
<span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);"> from nlc : error # 1</span></div>
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<span style="font-family: "DejaVu Sans Mono", "Noto Sans Mono", "Everson Mono", FreeMono, Menlo, Terminal, monospace; font-size: 15px; color: rgb(240, 240, 240);"> vdW-DF not available for noncollinear spin case</span></div>
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