[Re:02] problem in moemnt magnetic

Posted on : May 06, 2018 (Sun) 18:06:14

by Administrator

I found another problem. Your hcp primitive unit cell vectors for seem 90 degree rotated from the standard definition around z-axis. The standard hcp unit cell vectors are taken as (1/2, -sqrt(3)/2, 0), (1/2, sort(3)/2, 0), and (0, 0, c/a). You have to change the atomic positions so as to fit the above. Alternatively, you can specify your own primitive unit cell vectors using "prv" instead of "hcp" as follows:

go data/gan prv 0.8660254038 0.5 0. -0.8660254038 0.5 0. 0. 0. 1.625768217735
6.026714122776
0.001 1.7 sra gga91 mag 2nd
update 2 100 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

However, we do not quite understand the meaning of the position for Vc's.

KKR administrators