[QE-users] about 'lforcet' flag

Stefano de Gironcoli degironc at sissa.it
Fri Jan 4 19:32:57 CET 2019

The way I understand the documentation is that if you want to start a 
non collinear magnetic calculation from the result of a collinear one 
you can use the angles defining the magnetic orientation of the first 
atomic species (that has no meaning in the collinear case) to rotate the 
direction of the collinear magnetization (conventionally along z) in the 
desired direction. This applies to the whole space and is just the 
starting guess. The subsequent self-consistency will modify it as 
required by the non collinear energy minimization, but the closer you 
start to the right orientation the better it should be.


On 03/01/19 11:33, Guido Menichetti wrote:

> Dear experts and developers,
> I am trying to use 'lforcet' flag.
> The documentation says that this flag works
> only for the rotation of the spin of the atomic type 1:
> "[...] direction described byangle1  <https://www.quantum-espresso.org/Doc/INPUT_PW.html#angle1>  andangle2  <https://www.quantum-espresso.org/Doc/INPUT_PW.html#angle2>  variables for_*atomic type 1" *_
> I was wondering if it works also if I rotate more than 1 atom/atomic 
> species at the same time.
> Thank you for all your work,
> Kind Regards
> G.
> -- 
> ***************************************
> Guido Menichetti
> Post-Doc researcher in Solid State Physics
> Istituto Italiano di Tecnologia
> Graphene Labs: Theory and technology of 2D materials
> Address: Via Morego, 30, 16163 Genova
> Email: guido.menichetti at iit.it <mailto:guido.menichetti at iit.it>
> guido.menichetti at df.unipi.it <mailto:guido.menichetti at df.unipi.it>
> menichetti.guido at gmail.com <mailto:menichetti.guido at gmail.com>
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