Re: [Wien] Fwd: LAPW0 error using mBJ potential

<wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Fwd: LAPW0 error using mBJ potential Dear Sirs, I did a simulation using a simple cell of Ga2O3 with the PBE functional and then I applied the mBJ potential to get a better ba

[Wien] Fwd: LAPW0 error using mBJ potential

Dear Sirs, I did a simulation using a simple cell of Ga2O3 with the PBE functional and then I applied the mBJ potential to get a better band gap and density of states. This simulation ran without problems. Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the Ga atoms