[QE-users] Error in my epsilon.x calculation for MASnBr3

[Ebiyibo Collins Ouserigha]

Dear Lorenzo,

Thank you for your swift response. I will give it a try now and let you
know how it went later.

Many thanks,

Collins E Ouserigha

On Thu, Jan 29, 2026 at 4:14 PM Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
wrote:

> Hello,
>
> you may also need noinv=.true.
>
> kind regards
>
>
> On 29/01/2026 15:54, Ebiyibo Collins Ouserigha wrote:
>
> Good day all,
>
> I am trying to run epsilon.x calculation for MASnBr3. I keep getting
> errors. Below is the latest error i got from my calculation:
>
>  Fermi energy [eV] is:  3.25765
>      The system is a metal (occupations are not fixed)...
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine grid_build (2):
>      non uniform kpt grid
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Even though I used an equally weighted k-point grid of  16 16 16 and set
> nosym = .true. in my earlier nscf calculation run. Can someone please take
> a look at my eps input text below and nscf input file attached to advise me
> on what to do?
>
> &inputpp
>   calculation = 'eps'
>   outdir = '/home/ecouserigha/MASnBr3_eps/out/'
>   prefix = 'tmp'
>   !pseudo_dir = '/home/ecouserigha/MASnBr3_eps/pseudo/'
> /
>
> &energy_grid
>   intersmear = 0.136
>   intrasmear = 0
>   nw = 600
>   shift = 0
>   smeartype = 'gauss'
>   wmax = 30
>   wmin = 0
> /
>
> Many thanks,
>
> Collins E. Ouserigha
> Postdoc Fellow
> UNESP, Brazil
>
>
> _______________________________________________________________________________
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>
> --
> Dr. Lorenzo Paulatto
> IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
> phone: +33 (0)1 442 79822 / telegram: lpaulatto
> people.impmc.fr/lpaulatto - anharmonic.github.io
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
>
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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