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<p>Hello,</p>
<p>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.</p>
<p>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.</p>
<p>hth</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 08/02/2026 20:38, Ebiyibo Collins
Ouserigha wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CACos5di_cieE=vaQ2_qGJ+u2C6g0w=0iUf8YF5EB4iAUmtVmCQ@mail.gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<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"
moz-do-not-send="true" class="moz-txt-link-freetext">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>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" moz-do-not-send="true"
class="moz-txt-link-freetext">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>_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
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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" moz-do-not-send="true">people.impmc.fr/lpaulatto</a>
- <a href="https://anharmonic.github.io/"
target="_blank" moz-do-not-send="true">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" moz-do-not-send="true">www.max-centre.eu</a>)<br>
users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a><br>
<a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</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" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</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" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://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" moz-do-not-send="true">www.max-centre.eu</a>)<br>
users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a><br>
<a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre wrap="" class="moz-quote-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 class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="moz-signature">-- <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/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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