[QE-users] Problem with turbo_spectrum.x

[Iurii Timrov]

Dear Akhil G Nair,


> But when I am trying to run turbo_spectrum.x, it is showing the following error:


It is not an error. The code checks the f-sum rule, see Eq. (6) in this paper: https://www.sciencedirect.com/science/article/pii/S0010465515002015

You need to increase the integration range in order to converge the f-sum rule (note that it converges slowly).


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 Akhil g.nair via users <users at lists.quantum-espresso.org>
Sent: Sunday, September 3, 2023 11:04:21 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Problem with turbo_spectrum.x

Dear Sir/Madam,

I am a new user to QE platform. I am trying to study yttria by including vacancy positions at its oxygen sites. My scf convergence is achieved as well as turbo_eels.x is also completed. But when I am trying to run turbo_spectrum.x, it is showing the following error:

"    Integration in the range from   0.00 to 630.00 eV.
     The number of valence (and semicore) electrons in the unit cell: 630.40
     The exact number of electrons: 622.00
     The violation of the f-sum rule:   1.35 %

"


Please help me through this. I have gone through 'Comput. Phys. Commun. 196, 460 (2015)' paper. But I am not sure which parameter to change.

Regards
Akhil G Nair
Research scholar
HBNI, INDIA

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