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 >> >> >> _______________________________________________________________________________ >> 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 >> >> -- >> 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 > > -- > 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
#!/bin/bash #SBATCH -t 5-00 #SBATCH -n 48 #SBATCH -N 6 #SBATCH -c 1 #SBATCH --job-name=MASnBr3_eps # Nome do job ulimit -l unlimited module load quantum-espresso/7.5/mpi # Arquivo de entrada export INPUT="MASnBr3_eps.in" export OUTPUT="MASnBr3_eps.out" # Executing with 36 process and 6 CPUs per process job-nanny mpirun -n 48 epsilon.x -npool 12 -inp MASnBr3_eps.in ~
MASnBr3_nscf_eps.in
Description: Binary data
MASnBr3_eps.out
Description: Binary data
MASnBr3_eps.in
Description: Binary data
_______________________________________________________________________________ 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
