[Pw_forum] Titanium atomic positions

[dev sharma]

hi ,
If your problem is solved then it is good, otherwise use the following
co-ordinates

coordinates --> atmoic positions{bohr}

Ti      0.00000000000000    3.21920458635140    2.21041264840500

Ti      2.78791295220304    1.60960229317570    6.63123794521501
  and if you want cell vectors also then these are,

cell vectors

           5.57582590440609    0.00000000000000    0.00000000000000

          -2.78791295220304    4.82880688029501    0.00000000000000

           0.00000000000000    0.00000000000000    8.84165059362001

Gud luck,
Dev Sharma

On Wed, Sep 2, 2009 at 7:36 PM, Bertrand SITAMTZE <siyouber at yahoo.fr> wrote:

>
> 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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>
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