Hello,
the script you attached has unfortunately been stripped off by the
antispam/antivirus system of my mail service. However, I can see from
the output that you are using "rsync" to copy files back and forward, my
guess is that you're not copying all the files.
The computing center administrator often recommends to use baroque
scripts that data, and sometimes even the executables, back and forward.
My recommendation is to set "outdir" to the fast scratch space, but run
the codes directly from the permanent "work" or "home" space, thus
avoiding the need to copy.
hth
On 08/02/2026 20:38, Ebiyibo Collins Ouserigha wrote:
Dear Lorenzo,
Please see attached my input file for the epsilon.x calculation and
the corresponding output file i got.
In addition, I have attached the files for my earlier nscf step, and
the batch script I used to submit the calculations in my institution's
cluster (Sao Paulo State University, Brazil).
Thank you for your time.
Regards,
Collins E. Ouserigha
On Sun, Feb 8, 2026 at 3:35 PM Lorenzo Paulatto
<[email protected]> wrote:
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
_______________________________________________________________________________
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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 <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
<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
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
<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
