On 11/03/2013 07:18 PM, Halima Zaari wrote: > dear quantum espresso users > i tried to do input of GaN supercell with 56 atom > I plots the dos of GaN it gives me mttalic behavior while in the > literature is semiconductor.
Dear Halima, in your input you write: ibrav=4,celldm(1)=12.06,celldm(3)=1,24,nat=56, ntyp=2, note that 1,24 is different from 1.24 : it will make your cell too small which can cause a system to become metallic. I also noted that your value of ecutrho may be too low, as it is only 4*ecutwfc and you are usng ultrasoft (note van=Vanderbilt) pseudopotentials. Finally, I do not understand what you're doing with the magnetization and Hubbard U, but I'm don't know that method very well, hence I'll leave any comment to more expert people. good work! -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
