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<p style="margin-top:0;margin-bottom:0">Dear Quantum espresso community,</p>
<p style="margin-top:0;margin-bottom:0">I am trying to perform an turbo_davidson calculation on an open shell system with a Si3H8 structure except with the middle Silicon replaced with a Boron atom turning it into 2-BSi2H8. If I try and run the calculation
with nspin = 2 or noncolin = .true., the turbo_davidson output posts this error message.</p>
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<span style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Error in routine lr_readin (1):</span></p>
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<span style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">
</span>LSDA is not implemented</span></p>
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<span style="font-variant-ligatures: no-common-ligatures;"><br>
</span></p>
<span style="font-size: 12pt;">If no spin correction is used, the pw.x calculation output declares that it needs smearing to work but if smearing is used the turbo_davidson.x outputs this error message</span><br>
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<p style="margin: 0px; font: 11px Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Error in routine lr_readin (1):</span></p>
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<span style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">
</span>turboTDDFT is not extended to metals</span></p>
Is there any way to get TDDFT to work for this system or indeed any open shell system? The total charge in this system is 0 and quantum espresso version 6.2 is being used.</span>
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</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-size: 12pt;">Sincerely,</span></p>
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</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-size: 12pt;">Rishi Rao</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-size: 12pt;">University of Florida</span></p>
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