Hello,
I don't know which guide you are following, but there is not "fileps"
variable in the inputpp namelist of epsilon.x
If you cannot find the output files, it may depend on the code failing
or on your script being wrong, which I cannot know because you did not
provide any od those.
kind regards
On 06/02/2026 21:59, Ebiyibo Collins Ouserigha wrote:
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.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu
<http://www.max-centre.eu>)
users mailing [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
people.impmc.fr/lpaulatto <http://people.impmc.fr/lpaulatto/> -
anharmonic.github.io <https://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
<http://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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://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
