[Pw_forum] Geometry Optimization

[xirainbow]

Dear MAHASIN ALAM:


>   >If I need to relax the ions as well as vacuum cell, can I do it using
> PWSCF?
>
 I think the following parameter can help you:)
*"*
*cell_dofree  CHARACTER
Default:  'all'*

*    Select which of the cell parameters should be moved:*

*    all     = all axis and angles are propagated
    volume  = the cell is simply rescaled, without changing the shape
    x       = only the x axis is moved
    y       = only the y axis is moved
    z       = only the z axis is moved
    xy      = only the x and y axis are moved, angles are unchanged
    xz      = only the x and z axis are moved, angles are unchanged
    yz      = only the y and z axis are moved, angles are unchanged
    xyz     = x, y and z axis are moved, angles are unchanged
    xyt     = x1, x2, y2 (i.e. lower xy triangle of the 2 vectors)
    xys     = x1, y1, x2, y2 (i.e. xy square of the 2 vectors)
    xyzt    = x1, x2, y2, x3, y3, z3 (i.e. lower xyz triangle of
              the 3 vectors)
*
"


-
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
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