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
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,
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