Dear all,
Titanium belongs to the
hexagonal P63/mmc
(n? 194) space group. I would like somebody to confirm that my attached
input section concerning the bravais lattice and specially the atomic positions
are good.
&SYSTEM
ibrav=4
celldm(1)=5.576203
celldm(3)=1.587874
nat=2
ntyp=1
ecutwfc=40.0
/
&ELECTRONS
diagonalization='cg'
/
ATOMIC_SPECIES
Ti 47.867 Ti.pw91-nsp-van.UPF
ATOMIC_POSITIONS
Ti 0.3333? 0.6666? 0.2500
Ti 0.6666? 0.3333? 0.7500
K_POINTS automatic
8 8 4 0 0 0
Best regards
*********************
Bertrand SITAMTZE
PhD student
Department of Physics
University of Yaound? I-Cameroon
***********************
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20090902/27aeb988/attachment.htm
