[QE-users] safe to enable "k-point algorithm" in turbo_lanczos?

[Timrov Iurii]

Dear Michal,


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.


Greetings,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Michal Krompiec <michal.krompiec at gmail.com>
Sent: Wednesday, April 15, 2020 7:26:09 PM
To: Quantum Espresso users Forum
Subject: [QE-users] safe to enable "k-point algorithm" in turbo_lanczos?

Hello,
I'm trying to compute the spectrum of a crystalline insulator using
turbo_lanczos. I got the following error:

     Error in routine lr_readin (1):
     k-point algorithm is not tested yet



I guess I could just comment line 477 out in TDDFPT/src/lr_readin.f90
to disable this error:

       ! K-points are implemented but still unsupported (use at your own risk!)
       !
       IF (.NOT. gamma_only ) CALL errore('lr_readin', 'k-point
algorithm is not tested yet',1)

But how unstable is this code? Any reason not to try this?

Thanks,

Michal Krompiec
Merck KGaA
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