[Pw_forum] a question about the adsorption of 3d atoms on a surface with spin -polarized calculations

[sufyan]

Dear Lorenzo,
First thank you for your answer
there is no problem inwhich concerns the magnetization or how i get it .my
problem with steps of the calculations
especially the distance between  the adsorbed atom and the surface because
this distance  changes according to magnetic
state  ,then i wonder if i get this distance first without spin-polarized
calculation and then i fixed this distance for all the magnetic"
spin-polarized" calculation
thank you



2013/6/24 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>

> On 06/24/2013 01:42 PM, sufyan wrote:
> > My question is if this way right or not ?
>
> Dear Sufyan,
> you do not provide sufficient information on your method to give a
> definitive answer. It's important to know if you enforce the different
> magnetizations, or only set them as initial conditions. In the latter
> case, it is important to check that the final state actually retains the
> magnetization you asked for.
>
> best regards
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone:+33 (0)1 44275 084 / skype: paulatz
> www:  http://www-int.impmc.upmc.fr/~paulatto/
> mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5
>
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