[Re:03] BaO

Posted on : July 27, 2016 (Wed) 01:28:42

by Von Braun Nascimento

Dear Profs. Akai and H. Gomi,

I made the suggested modifications but my BaO is still metallic.
There are states at the Fermi level.

Thanks in advance, Von

My input file :

c---------------------BaO----------------------------------
dos data/baoakai_dos
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 10.6140, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.0 nrl ev nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 250 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
2
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Ba
0.5 0.5 0.5 O
c------------------------------------------------------------