[QE-users] about 'lforcet' flag

[Guido Menichetti]

Dear Stefano and dear experts,

I was wondering if there is a way in Quantum Espresso to calculate the sum
of one-particle energy  for
the occupied states at the fixed ground state potential (as with
lforcet=true)
with an arbitrary (but small) rotation of the magnetic sites.

Thank you,
Regards,
Guido




Il giorno ven 4 gen 2019 alle ore 19:33 Stefano de Gironcoli <
degironc at sissa.it> ha scritto:

> 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.
>
> stefano
>
>
> 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 by angle1 <https://www.quantum-espresso.org/Doc/INPUT_PW.html#angle1> and angle2 <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
>              guido.menichetti at df.unipi.it
>              menichetti.guido at gmail.com
> ****************************************
>
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-- 
***************************************
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
             guido.menichetti at df.unipi.it
             menichetti.guido at gmail.com
****************************************
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