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

Charles Chen polynmr at physics.unc.edu
Wed Jul 9 17:54:46 CEST 2008


use relax instead vc-relax?
孙阳 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
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