[Re:04] no convergence

Posted on : November 04, 2016 (Fri) 17:29:14

by Wang Busheng

Dear KKR Administrator,

I have fixed the lattice constant in my input file, but there is still a '*** no convergence' in Fe0.05Pt0.95 scf-calculation. the input as blow:

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 0.03
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
PtFe 1 1 0.0 3 78 95
26 5
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 PtFe
c------------------------------------------------------------

But I get no '*** no convergence’ issue with either Fe0.1Pt0.9 or Fe0.15Pt0.85.

Any comments or documentation for this problem will be greatly appreciated.