[Pw_forum] how to relax the atoms position without changing the cell parameters

[Mansoureh Pashangpour]

Dear Yang
you can do relaxation with  calculation  = "relax", and

 &electrons
       conv_thr = 1.d-6,
       startingwfc = 'atomic',
       mixing_beta = 0.3,
   diagonalization = 'david_overlap',
/
 &ions
 ion_dynamics = 'damp',
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",

 and also you can fix positions with '0' after any ATOMIC_POSITIONS
bye Mansoureh



On Wed, Jul 9, 2008 at 7:22 PM, 孙阳 <sunyang198498 at gmail.com> wrote:

> Hi!
> how could I relax the atoms position without changing the cell parameters
> say, if i have a simple cubic cell with each point having a benzene
> structure. How could I relax the benzene's atoms, say, hydrogen and
> carbon with the fixed edge size within the simple cubic cell.
>
> Thank you,
>
> Yang
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080710/ab139434/attachment.htm