On Apr 1, 2011, at 23:01 , jorge.gallardo at cab.cnea.gov.ar wrote: > Is there a way to get the electron density as a function of spatial > coordinates(say, rho(x,y,z) ) using Quantum Espresso?
you can extract the charge density (with pp.x) in a number of different formats. For the relation between indices and positions in real space: http://www.quantum-espresso.org/user_guide/node23.html 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
