[Pw_forum] modeling open-shell molecules on metal surface

Mutlu COLAKOGULLARI mutlusan at yahoo.com
Tue Feb 3 18:21:47 CET 2015

 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/

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150203/875a809b/attachment.html>

More information about the users mailing list