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