[Pw_forum] cp.x code
Paolo Giannozzi
giannozz at democritos.it
Tue Nov 24 21:37:53 CET 2009
On Nov 24, 2009, at 20:04 , Jiri Houska wrote:
> (I) is there a difference between (1) scf calculation using cp.x and
> (3) scf calculation using pw.x ?
one is performed with damped (fictitious) dynamics on electrons,
another with traditional self-consistency on the charge density
> (II) is there a difference between (1) scf calculation using cp.x and
> (2) cp calculation using cp.x with electron_dynamics = (say) 'sd' and
> ion_dynamics = 'none' ?
no, but steepest descent should be used only to start the calculation:
it is very inefficient
> (III) how critical is the "ion_radius" choice ... e.g. is it clever to
> make it equal to (known) covalent radius?
the defaults should be ok. The so called ion radius is used to broaden
the point charges of the nuclei into a gaussian distribution of charges.
It is a convenient computational trick.
P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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