[Re:03] CPA not converging when srals is used?

Posted on : September 30, 2025 (Tue) 05:41:55

by Jerry Lee

GNU nano 6.2 in/FeNi_scf.in
c----------------------- input data -------------------------
c go file
go data/FeNi.pot
c -----------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 6.55 , , , , , ,
c -----------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.4 srals pbeasa mag 2nd
c -----------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 800 0.03
c -----------------------------------------------------------
c ntyp
1
c -----------------------------------------------------------
c type ncmp rmt field l_max anclr conc
FeNi 2 0 0 2
26 50
28 50
c -----------------------------------------------------------
c natm
1
c -----------------------------------------------------------
c atmicx atmtyp
0 0 0 FeNi
c -----------------------------------------------------------