[Pw_forum] mixing in non-collinear case

Cyrille Barreteau cbarreteau at cea.fr
Fri Oct 21 17:49:08 CEST 2005


Dear pwscf users and developpers,

I was wondering what kind of mixing is used in the
non collinear version of pwscf (pwnc)
And more importantly which quantity is mixed?

i) the density matrix
rho=(rho up up, rho up dn
     rho dn up, rho dn dn)

ii) the magnetic vector in xyz coordinate n,mx,my,mz

or iii) the magnetic vector in spherical coordinate n,|m|,theta,phi

The case iii) seems rather attractive but I guess one
should not treat n,|m| on the same footing as theta and phi.

  cyrille

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