[Re:01] BaO

Posted on : July 06, 2016 (Wed) 09:26:46

by Hitoshi GOMI

Hello Von Braun Nascimento,

I think the ewidth is too small.
(And natm should be 2.)
Please try the following input.

c---------------------BaO----------------------------------
go data/bao_akai
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 10.4621, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 nrl ev nmag init
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 0.0 0.0 Ba
0.5 0.5 0.5 O
c------------------------------------------------------------