[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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