[Pw_forum] CONSTRAINTS card

[Paolo Giannozzi]

On Feb 6, 2010, at 18:22 , merlin meheut wrote:

>       calculation = 'relax'

fixed-cell optimization

> &cell
> cell_dynamics='damp-w',
> wmass=0.01,
> press_conv_thr=0.5
> /

this section will be ignored

> CONSTRAINTS
> 1 0.05
> distance   3    10


I am afraid that contraints work only for molecular dynamics
(ion_dynamics='damp' in this case). The documentation is
far from clear on this point

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222