Sites and atomic positions (in English)

Posted on : February 13, 2008 (Wed) 16:07:58

by Haris

Based on sample of (In,Mn)As provided by Prof. Akai in cpa2002v006d, the input file was written using extra empty muffin-tin potentials on the antibond site.
Do I 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 I know that zinc-blende lattice has 8 atom in the unit cell. Why?
Could somebody help me?

# 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


# My input file for ZnO wurtzite structure
go znvo25
hcp 6.1404 1.60237 1.0 90.0 90.0 120.0
0.001 3.0 sra mjw mag
2nd update 4 100 0.020
2
ZnV 3 1 0 2 30 75
23 25
23 0
O 1 1 0 2 8 100
4
0.33333 0.66666 0.00000 ZnV
0.66666 0.33333 0.50000 ZnV
0.33333 0.66666 0.34500 O
0.66666 0.33333 0.84500 O