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<p>Dear Michal,</p>
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<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>
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<p>Greetings,</p>
<p>Iurii</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Michal Krompiec <michal.krompiec@gmail.com><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>
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<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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