Thank you Lorenzo, but I am still having doubt. As per your guideline, I should run nscf, but when I do it, the energy of states is much less than the hybrid scf (it is comparable to GGA scf), so it may happen that I get wrong bands. I am changing the calculation to nscf or bands, restart mode to restart and adding the K_POINTS and removing the hybrid flags. What else is to be done?
>Dear Vipul, >if you don't do a nscf/band calculation, you will get the band structure on >the points of the regular grid you used for the scf calculation. This can >be >enough for computing the band gap, but won't make a nice plot. >kind regards -- >Dr. Lorenzo Paulatto >IdR @ IMPMC -- CNRS & Universit? Paris 6 >+33 (0)1 44 275 084 / skype: paulatz >http://www.impmc.upmc.fr/~paulatto/ >23-24/4?16 Bo?te courrier 115, >4 place Jussieu 75252 Paris C?dex 05 -- Vipul S. Ghemud Ph.D. student. Dept of Physics, SPPU, Ganeshkhind, Pune- 411007. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
