[Re:02] CPA not converging when srals is used?

Posted on : September 29, 2025 (Mon) 19:31:31

by 今田真

Thank you very much for your help.
Followings is the input file
c--------------------NiFe------------------------------------
go data/nifeLS
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 6.55 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 srals mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 100 0.03tch
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
NiFe 2 1 0.0 2
28 50
26 50
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 NiFe
c------------------------------------------------------------