[Wien] Error - Fermi level was not found for doping

2017-07-30 Thread chin Sabsu
Dear Users,After successful attempt of electronic, optical and magnetic properties, I tried to run Boltztrap calculation.In an alloyed compound with different doping level concentrations, I encountered below error. "Error - Fermi level was not found for doping" Please suggest me:What does it

Re: [Wien] PBE vs mBJ

2017-07-30 Thread fatima DFT
In addition to this query: For thermoelectric properties, Should we consider LDA/GGA/PBE/../ or can use mBJ if mBJ gives band gap in the vicinity of experimental value? On Fri, Jul 21, 2017 at 8:28 PM, wrote: > Hi, > > mBJ was made to be good for band gaps only,