Exchange interactions for multi atom system

[SrimalR]

Hi,

I have a two magnetic atom system with random atom distribution. I want to define J values for each interactions separately. That means I have J1, the nearest neighbor interaction of the system but I want to define J1 for J1_Co-Co,J1_Ni-Ni and J1_Co-Ni. But in my current code the code it self select all the J1 with the same distance as a same J1. IS there a way to do this. I want to include other Js as well. Here is the code I have now,

%section1
cnto = spinw;

%cotio3.genlattice('lat_const', [5.48460 5.48460 5.48460], 'angled', [55, 55, 55], 'sym', 'R -3');
cnto.genlattice('lat_const', [10.08996 10.08966 27.67994], 'angled', [90 90 120], 'sym', 'P 1');

cnto.addatom('r',[0.0 0.0 0.176],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.0 0.0 0.824],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.333333 0.166667 0.342667],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.333333 0.166667 0.990667],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.166667 0.333333 0.509333],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.166667 0.333333 0.157333],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.0 0.0 0.676],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.0 0.0 0.324],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.333333 0.166667 0.842667],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.333333 0.166667 0.490667],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.166667 0.333333 0.00933333],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.166667 0.333333 0.657333],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.0 0.5 0.176],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.0 0.5 0.824],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.5 0.5 0.176],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.5 0.5 0.824],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.5 0.0 0.176],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.5 0.0 0.824],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.333333 0.666667 0.342667],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.333333 0.666667 0.990667],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.833333 0.666667 0.342667],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.833333 0.666667 0.990667],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.833333 0.166667 0.342667],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.833333 0.166667 0.990667],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.166667 0.833333 0.509333],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.166667 0.833333 0.157333],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.666667 0.833333 0.509333],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.666667 0.833333 0.157333],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.666667 0.333333 0.509333],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.666667 0.333333 0.157333],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.0 0.5 0.676],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.0 0.5 0.324],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.5 0.5 0.676],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.5 0.5 0.324],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.5 0.0 0.676],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.5 0.0 0.324],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.333333 0.666667 0.842667],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.333333 0.666667 0.490667],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.833333 0.666667 0.842667],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.833333 0.666667 0.490667],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.833333 0.166667 0.842667],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.833333 0.166667 0.490667],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.166667 0.833333 0.00933333],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.166667 0.833333 0.657333],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.666667 0.833333 0.00933333],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.666667 0.833333 0.657333],'label','Ni','formfact','MNi+2','S',1,'color','red')
cnto.addatom('r',[0.666667 0.333333 0.00933333],'label','Co','formfact','MCo+2','S',1/2,'color','blue')
cnto.addatom('r',[0.666667 0.333333 0.657333],'label','Ni','formfact','MNi+2','S',1,'color','red')

cnto.gencoupling('maxDistance', 8, 'forceNoSym',true);
plot(cnto, 'range',[1 1 1])

bonds = cnto.table('bond', 1:cnto.nbond);
%%

%section2

atomtable=cnto.table('atom');
disp(atomtable);

J1 = -16.80; J1Z= -0.0;
% J2 = 0.00; J2Z= 0.00;
% J3 = 0.00; J3Z= 0.00;
% J4= 0.00; J4Z= 0.00;
% J5= 0.00; J5Z= 0.00;
% J6= 0.00; J6Z= 0.00;

cnto.addmatrix('value',[J1 0 0; 0 J1 0; 0 0 J1Z],'label','J1','color','red')
% cnto.addmatrix('value',[J2 0 0; 0 J2 0; 0 0 J2Z],'label','J2','color','purple')
% cnto.addmatrix('value',[J3 0 0; 0 J3 0; 0 0 J3Z],'label','J3','color','green')
% cnto.addmatrix('value',[J4 0 0; 0 J4 0; 0 0 J4Z],'label','J4','color','blue')
% cnto.addmatrix('value',[J5 0 0; 0 J5 0; 0 0 J5Z],'label','J5','color','yellow')
% cnto.addmatrix('value',[J6 0 0; 0 J6 0; 0 0 J6Z],'label','J6','color','orange')

cnto.addcoupling('mat','J1','bond',1)
% cnto.addcoupling('mat','J2','bond',2)
% cnto.addcoupling('mat','J3','bond',3)
% cnto.addcoupling('mat','J4','bond',4)
% cnto.addcoupling('mat','J5','bond',5)
% cnto.addcoupling('mat','J6','bond',6)

%disp('Bonds:')
cnto.table('bond',[])

par_ms.mode = 'helical';
par_ms.S = [-1 -1 +1 +1 -1 -1 +1 +1 -1 -1 +1 +1 -1 -1 -1 -1 -1 -1 +1 +1 +1 +1 +1 +1 -1 -1 -1 -1 -1 -1 +1 +1 +1 +1 +1 +1 -1 -1 +1 -1 -1 -1 +1 +1 +1 +1 +1 +1; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ;0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]; %moment direction
par_ms.nExt = [1 1 1]; %Size of the magnetic supercell in multiples of the crystallographic cell
par_ms.k = [0 0 1]; %propagation vector
par_ms.n = [0 0 1]; %vector that defines the normal of the rotation of the spin spiral

cnto.genmagstr(par_ms);

plot(cnto, 'range', [1 1 1])

%%

%section3

allQPts = {{[0.5 0.5 0], [0.5 0.5 1.5],[0 0 1.5],[0 0 4.5], [0 0 3], [0.5 0.5 3],[0 1 1.5],[1 1 1.5],[2/3 2/3 1.5],200}};

for i = 1:1
Qcorner = allQPts{i};
sqSpec = CoTiO3.spinwave(Qcorner, 'hermit', false);
sqSpec = sw_neutron(sqSpec);
sqSpec = sw_egrid(sqSpec, 'Evect', linspace(0,15,1000),'imagChk',false);
figure
sw_plotspec(sqSpec, 'mode', 3, 'dashed', true, 'dE', 0.25);

end

[mducle]

@SrimalR You can try to use 'atom', {'Co', 'Co'} option of addcoupling (documentation here) and see if that works... otherwise you'll have to work out which subIdx corresponds to which pair (this is shown in the second column in the output of cnto.table('bond',[])) and specify that directly in addcoupling.

[SrimalR]

@mducle Thank you for the reply. I will try this one and let you know.