[Re:01] Error in the calculated \\\'go\\\' for the Fe3Ni

Posted on : April 30, 2016 (Sat) 11:10:37

by Administrator

Dear Mohamed,
first of all, your input file seems not that for Fe3Ni, but Ni3Fe. Anyway, if you would like to calculate Fe3NI (or Ni3Fe), use the following input. Note that the lattice constant should be given in the unit of Bohr and use sc instead of fcc because it is not fcc anymore.

c--------------------Fe3Ni------------------------------------
go data/nife
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sc 6.78, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 50 0.035
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 1 1 0.0 2 26 75
Ni 1 1 0.0 2 28 25

c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Ni
0.5a 0.5b 0c Fe
0.5a 0b 0.5c Fe
0a 0.5b 0.5c Fe