Dear Sergi,
First of all I have to say that I am not expert on your subject. Nevertheless I
have realised some discrepancies in your input file against to my knowledge.
If you use tot_magnetization then starting_magnetization is becoming a useless
parameter.
I draw your input in XCrySDen and the fcc(111) lattice is not constructed in a
right way, it seems to me. Using ASE's small piece of python code:
from ase.lattice.surface import fcc111from ase.visualize import
viewslab=fcc111(symbol='Au',size=[4,4,4],a=4.08,vacuum=10.0,
orthogonal=False)view (slab)
please follow the instruction for further
knowledge:https://wiki.fysik.dtu.dk/ase/ase/surface.html#ase.lattice.surface.fcc111
I think you have to use k points instead K_POINTS gamma; something like:
K_POINTS automatic4 4 1 1 1 0 (I guessed the numbers need to be converged)
ecutwfc=25 may be small...did you converge it?
did you tested other XC functionals? and did you tried pslibrary? or GBRV
potentials?http://qe-forge.org/gf/project/pslibrary/
http://www.physics.rutgers.edu/gbrv/
As a last opinion...the layer thickness and vacuum level have to be converged
and the rest of top 2 or 3 layers has to be frozen to seem as a bulk atoms.
may be you already know all of them...just in case I wrote this e-mail.
I hope it helps,
Mutlu.____________________Mutlu COLAKOGULLARITrakya UniversityFaculty of
SciencesDepartment of Physics22030 Merkez/Edirne-TURKIYE
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
