[Pw_forum] help electronic band structure of GaAsN

[hannu.komsa at epfl.ch]

Both Gamma and X-point are already included in the k-point set that  
you are using in the scf-calculation. With the input file you  
provided, I got the energies which are clearly not the same:

           k = 0.0000 0.0000 0.0000 (  3119 PWs)   bands (ev):

     -8.8751  -6.6653  -6.6653  -5.8658  -0.8107  -0.8107  -0.8107   3.1632
      3.1632   3.1632   3.2952   3.2952   3.2952   5.6642   5.6642   5.6642

           k = 0.0000 0.0000-0.5000 (  3178 PWs)   bands (ev):

     -7.9545  -7.8977  -6.6043  -6.0557  -0.3493  -0.3493   1.0219   2.0320
      2.0320   2.3674   2.4642   2.7178   4.2172   4.2172   4.2869   4.2869

So, most likely it's as Paolo said.

By the way, usually if you want to get correct results for GaAsN you  
should have Ga-3d electrons included in the calculations, although it  
seems that such pseudos are available only for PBE in the QE homepage.


   Hannu-Pekka Komsa
   EPFL, Switzerland



> Hello all, I have tried to calculate band structure of GaAsN, but my  
> calculation is always giving the same energy values at Gamma and X  
> point, my program is as follow, I change lots of expression in  
> program, but the results are always same, energy values of Gamma and  
> X same.
>