[Wien] mBJ gap GaAs
sollebac
sollebac at gmail.com
Tue Apr 15 08:00:32 CEST 2014
Dear wien2k users,
Im trying to calculate the gap mBJ of GaAs as an example following the
user-guide. Everything finished ok but the value that I got is 1.63 eV
at Gamma, while the experimental value are ~1.52 (300K) and ~1.42 (0K).
How can i get close value to experimental? i mean how can i converge the
value (1.63) to get the best value close to experimental? the k-points
are 560 IBZ and is not-spin-polarized.
thank in advance.
Jose Luis
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