[Re:06] Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Posted on : November 22, 2018 (Thu) 04:35:29

by Qais Ali

Dear Hitoshi GOMI,

I want to make E-V plot for AFM fct-Fe. In this case I am also changing c/a ratio corresponding to volume values. However I am seeking clarification regarding position of atoms. I am using atomic positions according to fct as given below,

A 0 0 0
B 0.5 0.5 0
C 0 0.5 c/2*a
D 0.5 0 c/2*a


This makes my one of the input files as given below;
c-----------fcc_afm---------------------------------------
go data/fct_1p4
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
st 6 ,1.4, , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 2 300 0.015
c------------------------------------------------------------
c ntyp
4
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
Fe3 1 1 0.0 2
26 100
Fe4 1 1 0.0 2
26 100
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 Fe1
0.5 0 0.7 Fe2
0.5 0.5 0 Fe3
0 0.5 0.7 Fe4
c-----------------------------------------------------------
c moment
c 0.0
c------------------------------------------------------------

Is this way of specifying the atomic positions in KKR code is correct or I need to make changes?

Regards,
Qais