<div dir="ltr"><div dir="ltr"><div>Dear all,</div><div>For the first time I am doing 
optical properties calculations of TiNBr (semiconductor). I am trying to
 reproduce the results of TiNBr. However, my graph hasn't matched with 
the previous graph. The workflow of my calculations are;</div><div>i) Scf calculation with occupation ='smearing' , smearing = 'gaussian', degauss = 0.02, k-mesh = 8x8x4, norm conserving PPs, etc</div><div>ii)
 NSCF calculation with occupation = 'fixed', nbnd = 90-100, 
nosym=.true., noinv=.true., k-mesh = 16x16x8, norm conserving PPs, etc<br></div><div>iii) epsilon. in with wmin:wmax=0:10, intersmear = 0.15, intrasmear =0, nw = 1000, etc.</div><div><br></div><div>What are the factors that are affecting my calculations? Any kind of suggestion would be helpful.</div><div><br></div><div>Regards,</div><div>Shyam</div></div><br></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Mon, Dec 22, 2025 at 8:12 PM <<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</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"><br>
Thank you Paolo. Yes, it is aocc because I've had problems with intel on <br>
our machines and aocc is faster than gnu. As soon as I can recompile the <br>
QE module, I try if it works.<br>
Best<br>
Giuseppe<br>
<br>
<br>
Il 2025-12-22 15:01 Paolo Giannozzi ha scritto:<br>
> On 12/22/25 14:50, Paolo Giannozzi wrote:<br>
> <br>
>> What compiler are you using<br>
> <br>
>>> /scratch/giuseppe/ag+mgo+pc/ag+mgo+cupc/run/bck_tmp/ag+mgo+cupc-<br>
> otop20- vdwdf2ahbr-4l-esm-aocc.save/<br>
> <br>
> ...  AOCC? try this: <br>
> <a href="https://urldefense.com/v3/__https://gitlab.com/QEF/q-e/-/merge_requests/2596__;!!CzLCyOo!3J1VQpy1wKSRWS2foGhaL31z7QW26jTSwxXpmkGqMlYJvFPpH6lqq9oEjRg6ieAabMIi2QgGK18Saefkdc-_-CknT8HabvY5Hf71xU5t$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://gitlab.com/QEF/q-e/-/merge_requests/2596__;!!CzLCyOo!3J1VQpy1wKSRWS2foGhaL31z7QW26jTSwxXpmkGqMlYJvFPpH6lqq9oEjRg6ieAabMIi2QgGK18Saefkdc-_-CknT8HabvY5Hf71xU5t$</a><br>
> <br>
> Paolo<br>
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</blockquote></div>