[Re:05] no convergence

Posted on : November 04, 2016 (Fri) 17:42:41

by Administrator

Use the following input:

c----------------------CrAs----------------------------------
go data/Pt95Fe5
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 7.3793 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 500 0.02
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
PtFe 2 1 0.0 3 78 95
26 5
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 PtFe
c------------------------------------------------------------

The point is using a little bit smaller value for "lmix". Also the value of "ncmp" should be 2.

KKR Admistrator