[QE-users] turbo Davidson/Lanczos program for a charge system

[Iurii TIMROV]

Dear Weijie Zhou,


> Is it feasible to run turbo_davidson/Lanczos.x for the charge system?


Yes


> What should I specify in the input file for both codes?


Nothing. Instead, in the input for the pw.x code you need to set the parameter "tot_charge". Also, check the option assume_isolated="martyna-tuckerman".


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
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 Ʈ <508682179 at qq.com>
Sent: Friday, March 12, 2021 7:03:20 AM
To: users
Subject: [QE-users] turbo Davidson/Lanczos program for a charge system

Dear QE users,

I am trying to calculate absorption spectra using turbo Davidson/Lanczos program. But my system is not neutral  (tot_charge=!0). Is it feasible to run turbo_davidson/Lanczos.x for the charge system? What should I specify in the input file for both codes? It will be very helpful if you can give me some suggestions.

Best,
Weijie Zhou



-------------------------------------
Weijie Zhou
PhD student
University of Leeds
UK
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