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<p>Hello,</p>
<p>you may also need noinv=.true.</p>
<p>kind regards</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 29/01/2026 15:54, Ebiyibo Collins
Ouserigha wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CACos5dhByWBc+mT5XC0ksfHSQ2aYowsgXyfVVhxWkXLgjDhR3g@mail.gmail.com">
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<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>
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</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://people.impmc.fr/lpaulatto/">people.impmc.fr/lpaulatto</a>
- <a href="https://anharmonic.github.io/">anharmonic.github.io</a><br>
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