[Re:01] problem in dos

Posted on : February 09, 2018 (Fri) 14:15:54

by Hitoshi GOMI

Hello ali,

I run your input file, and found that Muffin-tin radii of Mn and O are very small compared with V.
type=Mn rmt= 0.00975 field= 0.000 lmxtyp= 2
type=V rmt= 0.17678 field= 0.000 lmxtyp= 2
type=O rmt= 0.01276 field= 0.000 lmxtyp= 2

This may indicates incorrect atomic positions.
Please confirm.

Attached is the input file of Fe3O4 with spinel structure (Magnetite).
I hope it will help you.

Hitoshi GOMI

c------------------------------------------------------------
go data/fccMagnetite
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 15.87 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.9 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.035
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe1 1 1 0.0 2
26 100
Fe2 1 1 0.0 2
26 100
O 1 1 0.0 2
8 100
c------------------------------------------------------------
c natm
14
c------------------------------------------------------------
c atmicx atmtyp
1/8 1/8 1/8 Fe1
-1/8 -1/8 -1/8 Fe1
0 0 1/2 Fe2
1/4 0 3/4 Fe2
0 1/4 3/4 Fe2
1/4 3/4 0 Fe2
0.2548 0.2548 0.2548 O
-0.2548 -0.2548 -0.2548 O
0.2548 -0.0048 -0.0048 O
-0.2548 0.0048 0.0048 O
-0.0048 0.2548 -0.0048 O
0.0048 -0.2548 0.0048 O
-0.0048 -0.0048 0.2548 O
0.0048 0.0048 -0.2548 O
c------------------------------------------------------------