Re: [Wien] LAPW0 error using mBJ potential

2017-04-19 Thread Marcelo Barbosa
gt; Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: Re: [Wien] LAPW0 error using mBJ potential >> >> Thank you very much for the explanation. >> >&

Re: [Wien] LAPW0 error using mBJ potential

2017-04-19 Thread tran
: Wed, 19 Apr 2017 17:19:35 From: Marcelo Barbosa <marcelo.b.barb...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] LAPW0 error using mBJ potential T

Re: [Wien] LAPW0 error using mBJ potential

2017-04-19 Thread Marcelo Barbosa
o Barbosa wrote: > >> Date: Wed, 19 Apr 2017 14:02:43 >> From: Marcelo Barbosa <marcelo.b.barb...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at&

Re: [Wien] LAPW0 error using mBJ potential

2017-04-19 Thread Marcelo Barbosa
Dear Prof. Tran, The file case.vrespsum was ok but the file case.r2v was empty. Therefore, I checked the file case.in0 and saw that I had the option N2RV instead of R2V (after running init_mbj_lapw). Changing this option, everything worked ok. After several trials, I found out what happened. I

[Wien] LAPW0 error using mBJ potential

2017-04-16 Thread Marcelo Barbosa
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 decided to simulate a supercell of Ga2O3 with size 1x3x2 and changing one of the