[Re:01] problem in moemnt magnetic

Posted on : May 06, 2018 (Sun) 14:48:35

by Administrator

It is important to use a rather wide energy window. The point is Ga d level that located deep below the Fermi energy should be completely covered by the energy contour. Try the following input file. bzqlty=3 would be sufficient for convergence. If you would like to get better quality, you may increase bzqlty later. If you got any problem about convergence, firs calculate with Cr concentration being 0, and after convergence, switch to a finite concentration. pmix=0.01 is suitable for this system.

KKR administrators

c------------- input for (Ga0.94Cr0.06)N
go data/GaN hcp 6.026714122776,1.625768217735,1.0,90.0,90.0,120.0,
0.001 1.6 sra gga91 mag 2nd
update 3 100 0.010
4
c--------------------------------------------
c name of type, number of components, rtr,
c field, lmax, atomic number, concentration
c--------------------------------------------
Ga 2 0 0.0 2 31 94
24 6
N 1 0 0.0 2 7 100
Vc_1 1 0 0.0 2 0 100
Vc_2 1 0 0.0 2 0 100
8
0.28867513 0.50000000 0.61291462 Ga
0.57735027 0.00000000 1.42579873 Ga
0.28867513 0.50000000 0.00000000 N
0.57735027 0.00000000 0.81288411 N
0.00000000 0.00000000 0.27096137 Vc_1
-0.00000000 0.00000000 -0.54192274 Vc_1
-0.28867513 0.50000000 0.33870171 Vc_2
0.28867513 -0.50000000 -0.47418240 Vc_2