Thank you very much!
Le ven. 16 déc. 2022 à 15:53, BARRETEAU Cyrille
a écrit :
> Read
>
> https://www.quantum-espresso.org/Doc/INPUT_PP.html
>
> and run examples in the PP/examples directory
>
>
> Cyrille
>
>
> --
> *Cyrille Barreteau*
> CEA Saclay, IRAMIS, SPEC
Read
https://www.quantum-espresso.org/Doc/INPUT_PP.html
and run examples in the PP/examples directory
Cyrille
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
+33 1 69 08 38 56 /+33 6 47 53
Dear Cyrille,
Thank you for the information.
Can you guide me or tell me the steps how to calculate the LDOS using pp.x
, I didn't find any tutorial in the quantum espresso guide.
thank you.
Le ven. 16 déc. 2022 à 14:20, imane BEZZAOUI a
écrit :
> Thank you very much.
>
>
> Le ven. 16 déc.
I did not read the paper in details but their analysis is mainly based on LDOS
(in vacuum above adatom) and not PDOS (projected on atomic orbitals).
LDOS can be obtained with QE via pp.x.
Cyrille
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif
Dear Cyrille,
Thank you for the information. I'm gonna try.
I beg to be excused!
I have another question, I would calculate or plot the pics of the
resonance, the coupling of d-orbital-adatom with the sp-band surface atoms
using quantum espresso ( my study based on the article: PHYSICAL REVIEW
Dear Imane
Each system is a bit specific and you should test the variation of MAE with
respect to the number of (scf and nscf) k-points.
nscf k-points is probably the most crucial since it involves SOC.
For a simple surface I would say that a minimum of 70x70 kpoints is necessary.
But you
Dear Cyrille
I would calculate the magnetic anisotropy energy (MAE) as a function of
the number of atomic layers N using the force theorem in quantum espresso
for Fe/Au(111). I already, know the steps of how to calculate it, but how
do I get the right magnetic anisotropy energy .there are
