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

[Paolo Giannozzi]

Narrow bands with tetrahedra will produce a narrow peak in the DOS. With
smearing, the peak in the DOS will be no smaller than the broadening. If
you still think that the code does not work properly, please provide an
example like the one I have provided

Paolo

On Tue, Nov 16, 2021 at 9:23 PM Sergei Butorin <sergei.butorin at physics.uu.se>
wrote:

> 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> 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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> --
>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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