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)...
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Error in routine grid_build (2):
non uniform kpt grid
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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
MASnBr3_nscf_eps.in
Description: Binary data
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