[Re:03] Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Posted on : September 15, 2018 (Sat) 00:37:48

by Qais Ali

Dear Hitoshi,

Last time you suggested following input for fm-Fe (bcc) calculation.

c-----------------bcc-Fe-fm------------------------------
fsm data/fe_bcc_AFM
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sc 4.95 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 5 150 0.015
c------------------------------------------------------------
c ntyp
2
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
c------------------------------------------------------------
c natm
2
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 Fe1
0.5 0.5 0.5 Fe2
c------------------------------------------------------------
c moment
0.0
c----------------------------------------------------------

I have opted similar approach for fm-Fe (fcc) and later used it to make afm-Fe (fcc) energy calculations. I can converge the KKR calculations for afm structure of fcc-Fe but the total energy values are higher compared to fm and nm bcc-Fe than expected. Can you please tell that are the energy values biased in this case since I used Fixed Spin Moment? Can we say that total energy values are self-consistent for afm structures of Fe (fcc)? Looking forward to hear from you soon.

Regards,
Qais