Dear David No, I'm afraid you can't do all electron calculations by using QE. You can imagine that the representation of a core wavefunction by means of a linear combination of plane waves is a desperate task... You can perform different kinds of variable-cell calculation instead (but always in a plane- wave/pseudopotential framework). PAW pseudopotentials, also implemented in QE, permits, at a certain extent, the calculation of properties related to core electrons, like the reconstruction of the core electronic density (and probably more, but I do not know very well all the PAW features). HTH
Giuseppe On Thursday 13 December 2012 13:48:26 David Grifith wrote: > Hi > > Could we do all-electron relaxation or variable-cell relaxation by QE ? > Using pw.x we need to specify pseudo-potentials but we are going to do > all-electron relaxation and letting core electrons to be optimized the same > as valence ones. We appreciate any comment and help to do it in advance. -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
