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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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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