[Pw_forum] about vc-relax

[Sebastijan Peljhan]

If you would like to vary just atomic positions you should try to
perform "relax" calculation instead of "vc-relax". Otherwise you can
specify a new flag in input file namelist CELL

&CELL
 cell_dofree xyz
/

if you would like to change only the length of lattice vectors and not
angles.


On Wed, 2009-01-07 at 14:36 +0530, Bipul Rakshit wrote:
> Hello Pwscf users,
> I am using vc-relax calculation. At the end of the output I am getting
> the new, atomic positions and the cell parameters. But there is not
> much change in the atomic positions while the cell parameters changed,
> that means the angle of the crystal is changing. So my question is
> what parameters I use, so that I able to vary the atomic-positions and
> keep the angle of the crystal fix?

-- 
Sebastijan Peljhan
J. Stefan Institute
Jamova 39
1000 Ljubljana
Slovenia