Re:what is wrong with my calculation?

Posted on : February 13, 2008 (Wed) 09:22:25

by Haris

I also have the same problem. I calculated the wurtzite ZnO using cpa2002v006d, and the output file showed error like above.
Based on example of (In,Mn)As provided by Prof. Akai, the code was written using extra empty muffin-tin potentials on the antibond site. Do we have to put the same extra empty muffin-tin potentials for wurtzite structure? And also about the atom positions, it was written only 4 atoms in the unit cell, but as we know zinc-blende lattice has 8 atom in the unit cell.
Please help us...

# Sample of(In,Mn)As provided by Prof. Akai
go data/inmn6mn0as0as fcc 11.45,,,,,,
0.001 1.4 nrl mjw mag 2nd
update 4 40 0.024
4
InMn 4 1 0 2 49 94
25 6
25 0
33 0
As 1 1 0 2 33 100
Vc1 1 1 0 0 0 100
Vc2 1 1 0 0 0 100
4
0.0 0.0 0.0 InMn
0.25 0.25 0.25 As
0.5 0.5 0.5 Vc1
0.75 0.75 0.75 Vc2