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<p>Dear Michal,</p>
<p><br>
</p>
<p>The k-points algorithm of turbo_lanczos.x as it is does not give
the correct results if there is more than one single k-point.
However you can look up the Lanczos implementation in the
thermo_pw module, which works fine with k-points as far as I
remember (of course bare in mind what Iurii said about Adiabatic
TDDFT).</p>
<p><br>
Regards,</p>
<p>Oleksandr<br>
</p>
<div class="moz-cite-prefix">On 15/04/2020 19:35, Timrov Iurii
wrote:<br>
</div>
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<p>Dear Michal,</p>
<p><br>
</p>
<p>The k-points implementation of turbo_lanczos.x was not
tested and hence it is disabled. But most importantly, very
likely there are bugs (I think I know a few). Someone has to
work on it and fix bugs. But is there a motivation to do so?
Adiabatic TDDFT with LDA/GGA is known to be not accurate for
the optical absorption spectroscopy of solids.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif"
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Postdoctoral Researcher<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
users <a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on
behalf of Michal Krompiec <a class="moz-txt-link-rfc2396E" href="mailto:michal.krompiec@gmail.com"><michal.krompiec@gmail.com></a><br>
<b>Sent:</b> Wednesday, April 15, 2020 7:26:09 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] safe to enable "k-point
algorithm" in turbo_lanczos?</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Hello,<br>
I'm trying to compute the spectrum of a crystalline
insulator using<br>
turbo_lanczos. I got the following error:<br>
<br>
Error in routine lr_readin (1):<br>
k-point algorithm is not tested yet<br>
<br>
<br>
<br>
I guess I could just comment line 477 out in
TDDFPT/src/lr_readin.f90<br>
to disable this error:<br>
<br>
! K-points are implemented but still unsupported (use
at your own risk!)<br>
!<br>
IF (.NOT. gamma_only ) CALL errore('lr_readin',
'k-point<br>
algorithm is not tested yet',1)<br>
<br>
But how unstable is this code? Any reason not to try this?<br>
<br>
Thanks,<br>
<br>
Michal Krompiec<br>
Merck KGaA<br>
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<pre class="moz-signature" cols="72">--
Oleksandr Motornyi
PhD candidate
Laboratoire de Solides Irradies
Ecole Polytechnique (Palaiseau, France)</pre>
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