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<p>Dear Prem Sen,</p>
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> I was trying in different way to converge scf calculation in case of carbon dimer without "smearing". First I converge the system using "smearing" then again I performed the scf calculation by changing the "restart_mode" from "from_scratch" to "restart".
In this condition, the scf calculation for carbon dimer is converging & also turbo_davidson.x is possible. Do you think, this is a right approach ??<br>
<br>
I am not sure, but I would probably not rely on this approach. I think that if the system is gapped, then it should be possible to converge the ground state calculation without any intermediate calculation with a smearing.
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<div>> Also I have observed that if I am using hybrid functional, the system is converging normally (keeping the restart_mode = from_scratch & without "smearing").
<br>
<br>
This seems to indicate that with a hybrid functional you open a gap, and hence no smearing is needed in the calculation.
<br>
<br>
</div>
> Can I compute the absorption spectra for a molecule having triplet ground state using turbo_davidson.x or turbo_lanczos.x ??
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<p>If this amounts to perform a spin-polarized calculation (and include magnetism), then these codes cannot be used because it is not implemented (currently only spin-unpolarized calculations can be performed with turbo_davidson.x and turbo_lanczos.x).</p>
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<p>Regards,</p>
<p>Iurii <br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">Laboratory of Theory and Simulation of Materials
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland <br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of prem sen <premsen1502@gmail.com><br>
<b>Sent:</b> Tuesday, January 31, 2017 7:18 PM<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] Re : Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x</font>
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<div>Dear Dr. Iurii Timrov,<br>
Thanks for the reply.<br>
</div>
<div>I was trying in different way to converge scf calculation in case of carbon dimer without "smearing". First I converge the system using "smearing" then again I performed the scf calculation by changing the "restart_mode" from "from_scratch" to "restart".
In this condition, the scf calculation for carbon dimer is converging & also turbo_davidson.x is possible. Do you think, this is a right approach ??<br>
<br>
<br>
</div>
<div>Also I have observed that if I am using hybrid functional, the system is converging normally (keeping the restart_mode = from_scratch & without "smearing").
<br>
<br>
<br>
</div>
<div></div>
<div></div>
Can I compute the absorption spectra for a molecule having triplet ground state using turbo_davidson.x or turbo_lanczos.x ??<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<div>Thanks & regards,<br>
</div>
<div>Prem Sen<br>
</div>
<div>Ph.D. Student,<br>
</div>
<div>IIT Bombay,<br>
</div>
Mumbai,India.<br>
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