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 <[email protected]> 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 > > _______________________________________________________________________________ > 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 (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________________________________________ 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 (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
