<div dir="ltr">Dear Lorenzo,<div><br></div><div>Thank you for your swift response. I will give it a try now and let you know how it went later.</div><div><br></div><div>Many thanks,</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 Thu, Jan 29, 2026 at 4:14 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>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></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>
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