BaO

Posted on : July 05, 2016 (Tue) 23:47:15

by Von Braun Nascimento

Dear Prof. Akai,

I am trying to get some results on BaO rocksalt structure.
My lattice parameter value is quite good when compared to the experimental value.
However, my band structure calculation is not correct. It does not look like reference results and there are bands crossing the Fermi level.
I am trying to replicate the rocksalt structure by using two fcc lattices, one for Ba and other for O.
Please help me with this issue. My input file follows below this message.

Thanks in advance,


c---------------------BaO----------------------------------
go data/bao_akai
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 10.4621, 1.0000, 1.0000, 90.0000, 90.0000, 90.0000,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl ev nmag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 250 0.03
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ba 1 0 0.0 2 56 100
O 1 0 0.0 2 8 100
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Ba
0.5 0.5 0.5 O
c------------------------------------------------------------