Dear Michal,
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).
Regards,
Oleksandr
On 15/04/2020 19:35, Timrov Iurii wrote:
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 - THEOSand 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 <[email protected]> on behalf of
Michal Krompiec <[email protected]>
*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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--
Oleksandr Motornyi
PhD candidate
Laboratoire de Solides Irradies
Ecole Polytechnique (Palaiseau, France)
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