[Re:02] BaO

Posted on : July 07, 2016 (Thu) 02:15:22

by Hitoshi GOMI

Additionally, in case of dos calculation, record should be 2nd.
Is it ok?

c---------------------BaO----------------------------------
dos 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 2.0 nrl ev nmag 2nd
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
2
c------------------------------------------------------------
c atmicx atmtyp
0.0 0.0 0.0 Ba
0.5 0.5 0.5 O
c------------------------------------------------------------