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

[Lorenzo Paulatto]

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
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