<div dir="ltr">Dear Lorenzo,<div><br></div><div>Please see attached my input file for the epsilon.x calculation and the corresponding output file i got.</div><div>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).</div><div><br></div><div>Thank you for your time.</div><div><br></div><div>Regards,</div><div><br></div><div>Collins E. Ouserigha</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sun, Feb 8, 2026 at 3:35 PM Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr">lorenzo.paulatto@cnrs.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
<div style="padding-bottom:1px">
<p>Hello,</p>
<p>I don't know which guide you are following, but there is not
"fileps" variable in the inputpp namelist of epsilon.x</p>
<p>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.</p>
<p>kind regards</p>
<p><br>
</p>
<div>On 06/02/2026 21:59, Ebiyibo Collins
Ouserigha wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Lorenzo,
<div> </div>
<div>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: <font color="#0000ff">fileps
= ... epsr.dat</font>, 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.</div>
<div><br>
</div>
<div> &inputpp</div>
calculation = 'eps',<br>
outdir = '/home/ecouserigha/MASnBr3_eps/out/',<br>
prefix = 'tmp',<br>
<font color="#0000ff">fileps =
'/home/ecouserigha/MASnBr3_eps/epsr.dat',</font><br>
<br>
/<br>
<br>
&energy_grid<br>
intersmear = 0.136<br>
intrasmear = 0<br>
nw = 600<br>
shift = 0<br>
smeartype = 'gauss'<br>
wmax = 30<br>
wmin = 0<br>
/<br>
<div><br>
</div>
<div><font color="#ff0000">Error in routine epsilon (5010):<br>
reading namelist INPUTPP</font></div>
<div><br>
</div>
<div>Please, can someone suggest how I can have the output data
files from epsilon.x calculation in my working directory?</div>
<div><br>
</div>
<div>Many thanks,</div>
<div><br>
</div>
<div>Collins E. Ouserigha</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Jan 29, 2026 at
4:14 PM Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr" target="_blank">lorenzo.paulatto@cnrs.fr</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div style="padding-bottom:1px">
<p>Hello,</p>
<p>you may also need noinv=.true.</p>
<p>kind regards</p>
<p><br>
</p>
<div>On 29/01/2026 15:54, Ebiyibo Collins Ouserigha wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Good day all,
<div><br>
</div>
<div>I am trying to run epsilon.x calculation for
MASnBr3. I keep getting errors. Below is the latest
error i got from my calculation: </div>
<div><br>
</div>
<div> Fermi energy [eV] is: 3.25765<br>
The system is a metal (occupations are not
fixed)...<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<span style="background-color:rgb(255,255,255)"><font color="#ff0000">Error in routine grid_build (2):<br>
non uniform kpt grid</font></span><br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>&inputpp<br>
calculation = 'eps'<br>
outdir = '/home/ecouserigha/MASnBr3_eps/out/'<br>
prefix = 'tmp'<br>
!pseudo_dir =
'/home/ecouserigha/MASnBr3_eps/pseudo/'<br>
/<br>
<br>
&energy_grid<br>
intersmear = 0.136<br>
intrasmear = 0<br>
nw = 600<br>
shift = 0<br>
smeartype = 'gauss'<br>
wmax = 30<br>
wmin = 0<br>
/<br>
</div>
<div><br>
</div>
<div>Many thanks,</div>
<div><br>
</div>
<div>Collins E. Ouserigha</div>
<div>Postdoc Fellow</div>
<div>UNESP, Brazil</div>
<div><br>
</div>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________________________________________
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</blockquote>
<div>-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://people.impmc.fr/lpaulatto/" target="_blank">people.impmc.fr/lpaulatto</a>
- <a href="https://anharmonic.github.io/" target="_blank">anharmonic.github.io</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
</div>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all
civilians worldwide who are victims of terrorism, military
aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________________________________________
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 (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>
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</blockquote>
<div>-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/" target="_blank">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
</div>
<u></u><u></u>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>