[QE-users] error in postprocessing with dos.x and projwfc.x QE 7.4.1

[Shyam Sundar Sharma mm25d802]

Dear all,
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;
i) Scf calculation with occupation ='smearing' , smearing = 'gaussian',
degauss = 0.02, k-mesh = 8x8x4, norm conserving PPs, etc
ii) NSCF calculation with occupation = 'fixed', nbnd = 90-100,
nosym=.true., noinv=.true., k-mesh = 16x16x8, norm conserving PPs, etc
iii) epsilon. in with wmin:wmax=0:10, intersmear = 0.15, intrasmear =0, nw
= 1000, etc.

What are the factors that are affecting my calculations? Any kind of
suggestion would be helpful.

Regards,
Shyam


On Mon, Dec 22, 2025 at 8:12 PM <giuseppe.mattioli at mlib.ism.cnr.it> wrote:

>
> Thank you Paolo. Yes, it is aocc because I've had problems with intel on
> our machines and aocc is faster than gnu. As soon as I can recompile the
> QE module, I try if it works.
> Best
> Giuseppe
>
>
> Il 2025-12-22 15:01 Paolo Giannozzi ha scritto:
> > On 12/22/25 14:50, Paolo Giannozzi wrote:
> >
> >> What compiler are you using
> >
> >>> /scratch/giuseppe/ag+mgo+pc/ag+mgo+cupc/run/bck_tmp/ag+mgo+cupc-
> > otop20- vdwdf2ahbr-4l-esm-aocc.save/
> >
> > ...  AOCC? try this:
> >
> https://urldefense.com/v3/__https://gitlab.com/QEF/q-e/-/merge_requests/2596__;!!CzLCyOo!3J1VQpy1wKSRWS2foGhaL31z7QW26jTSwxXpmkGqMlYJvFPpH6lqq9oEjRg6ieAabMIi2QgGK18Saefkdc-_-CknT8HabvY5Hf71xU5t$
> >
> > Paolo
>
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