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 <[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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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