[QE-users] Problem with turbo_spectrum.x

Akhil g.nair akhilg.nair at yahoo.in
Sun Sep 3 11:04:21 CEST 2023


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.
RegardsAkhil G NairResearch scholarHBNI, INDIA
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