Dear Lorenzo,
Including noinv = .true. in my input file resulted in a successful
simulation run for my epsilon.x calculation. However, I can not find the
expected output data files (epsr.dat, epsi.dat, eels.dat and ieps.dat) in
the working directory. I have included the line: fileps = ... epsr.dat, in
my epsilon.x input file as shown below but it did not work out. I rather
got an error message mark in red below.
&inputpp
calculation = 'eps',
outdir = '/home/ecouserigha/MASnBr3_eps/out/',
prefix = 'tmp',
fileps = '/home/ecouserigha/MASnBr3_eps/epsr.dat',
/
&energy_grid
intersmear = 0.136
intrasmear = 0
nw = 600
shift = 0
smeartype = 'gauss'
wmax = 30
wmin = 0
/
Error in routine epsilon (5010):
reading namelist INPUTPP
Please, can someone suggest how I can have the output data files from
epsilon.x calculation in my working directory?
Many thanks,
Collins E. Ouserigha
On Thu, Jan 29, 2026 at 4:14 PM Lorenzo Paulatto <[email protected]>
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
>
>
> _______________________________________________________________________________
> 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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>
> --
> 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 [email protected]
> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
