[Pw_forum] Titanium atomic positions

[Bertrand SITAMTZE]

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 Yaoundé I-Cameroon
***********************




      
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