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

[Lorenzo Paulatto]

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 
> <lorenzo.paulatto at cnrs.fr> 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 listusers at lists.quantum-espresso.org
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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 <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 users at lists.quantum-espresso.org
>     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 listusers at lists.quantum-espresso.org
> 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
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