[Pw_forum] Constraints
m.g.p.krishna at chem.leidenuniv.nl
m.g.p.krishna at chem.leidenuniv.nl
Mon Jun 13 08:42:23 CEST 2011
Hi Yuva,
If you look at the previous post, you can see a small example script,
where a CONSTRAINT card is used. Also to use CONSTRAINT card you
SHOULD use 'damp' rather than 'bfgs'. It is easy to use 'distance'
constraint.
But I failed to fix the coordination number for selected atoms (using
'atom_coord' and 'type_coord') as It described in the previous mail.
Moreover some strange things are there, for example
from the previous input, it do a relaxation if you use:
CONSTRAINTS
1 0.5
'atom_coord' 5 1 3.5 0.5
and you will get an ERROR message if you swap the atom index (VERY
STRANGE): ie.
CONSTRAINTS
1 0.5
'atom_coord' 1 5 3.5 0.5
So someone can help us to give a working/reliable example script on
'atom_coord' and 'type_coord' constraints. It will be very useful,
since the default examples dont include this...
otherwise I am going to do a Quantum-Espresso plugin for ASE/CamD just
for a reliable geometry optimization. :-(
With best regards
Krishna Mohan GP
Center for Superfunctional Materials
POSTECH
Sotuh Korea.
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