[QE-users] dos.x does not show all the bands

[Sergei Butorin]

Dear Paolo,

You do not encounter a problem because your example does not extend to shallow core levels which are indicated in pseudo as valence levels. For example, I can manage to get dos.x with ‘tetrahedra’ option show the Pb 5d levels in the compound only with a very small step (DeltaE= 5 meV). With DeltaE= 10 meV, dos.x fails to show them. There is now problem when the Gaussian broadening is used.

Sergei


From: users [mailto:users-bounces at lists.quantum-espresso.org] On Behalf Of Paolo Giannozzi
Sent: Tuesday, 16 November 2021 20:33
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] dos.x does not show all the bands

Like in the attached example? I do not see any problem, at least not in the development version

Paolo

On Mon, Nov 15, 2021 at 2:28 PM Sergei Butorin <sergei.butorin at physics.uu.se<mailto:sergei.butorin at physics.uu.se>> wrote:
dos.x in QE 6.8 does not show all the bands in the case of non-spin polarized calculations with SOC when bz_sum= ‘tetrahedra’ or ‘tetrahedral_opt’ is chosen. In contrast, it shows all the bands for the Gaussian broadening option when degauss is set to some value. That is easy to see when a wide energy range, e.g. from Emin =-20 to Emax=20, with a small energy step is chosen.

Best regards,
Dr. Sergei Butorin
Uppsala University
Sweden









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