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

Ebiyibo Collins Ouserigha ouserigha.ec at ndu.edu.ng
Thu Jan 29 15:54:14 CET 2026


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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