[Pw_forum] all-electron relaxation

[Giuseppe Mattioli]

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.

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   Giuseppe Mattioli                            
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