Dear Lorenzo, Thank you for your feedback. I will give this a try.
Many thanks, Collins E. Ouserigha On Mon, Feb 9, 2026 at 8:17 AM Lorenzo Paulatto <[email protected]> wrote: > 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 >>> >>> >>> _______________________________________________________________________________ >>> 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 > > > _______________________________________________________________________________ > 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
_______________________________________________________________________________ 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
