The Magnetisation of 25at.%Cu_75at.%Ni alloy
Posted: Wed Feb 13, 2013 11:14 pm
Dear all:
i set up a FCC structure with 4 atoms, one of them is Cu, and rest three are Ni. i used this structure to represent ordered 25at.%Cu_75at.%Ni alloy. generally speaking, it is ferromagnetic, but after geometric optimization, the output magnetisation is so small as Magnetisation (Bohr magneton)= 7.84109020E-04
Total spin up = 2.95003921E+01 Total spin down = 2.94996079E+01
i don't known what's going on
, is there anyone would like give me a hand?! thanks a lot in advance!
the attached are the input file and potential files
i set up a FCC structure with 4 atoms, one of them is Cu, and rest three are Ni. i used this structure to represent ordered 25at.%Cu_75at.%Ni alloy. generally speaking, it is ferromagnetic, but after geometric optimization, the output magnetisation is so small as Magnetisation (Bohr magneton)= 7.84109020E-04
Total spin up = 2.95003921E+01 Total spin down = 2.94996079E+01
i don't known what's going on
, is there anyone would like give me a hand?! thanks a lot in advance!the attached are the input file and potential files