[Pw_forum] atomic position in vc-relax CPMD

[Paolo Giannozzi]

On Mar 4, 2011, at 1:58 , Riping WANG wrote:

> How can I get average atomic positions at at given pressure and  
> temperature
> with vc-relax QE-cpmd?

vc-relax = "variable-cell structural optimization". This is not the  
same as
  vc-cp = "Car-Parrinello molecular dynamics with variable cell"

See code CPV/fpmdpp.f90 and input description in Doc/INPUT_CPPP*


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