[QE-users] DFPT of thin metal layer: convergence has not been achieved

[Duc-Long Nguyen]

Hi,

As 'smearing' value is not given, so I suppose you used default Gaussian 
smearing with spreading 0.001 Ry.
For a better convergence in metallic system, I would suggest (no 
warranty) you try other smearing method
like Methfessel-Paxton or Marzari-Vanderbilt cold smearing with a little 
high value of smearing width, say, 0.01 or 0.02 Ry and use discussions from
http://theossrv1.epfl.ch/Main/ElectronicTemperature
to judge the convergence of parameters you are interested in.

With best regards,
Duc-Long
PhD student,
Academia Sinica, Taiwan

On 11/09/2018 02:13 PM, Christoph Wolf wrote:
> Dear all,
>
> after reading your comments I have tried the following:
>
> - three different Pseudos ("just to make sure..") that all work in the 
> bulk
> - increasing the layer numbers 6,7,8,9 ML
> - test if the vacuum distance has any difference (but apparently it 
> does not in the range of 10-20A).
>
> but for Cu(111) none of these works in the ph.x electric fields 
> calculation. I have attached the run script, maybe someone could give 
> it a quick glance? I guess the surface state splitting plays a minor 
> role in this general convergence issue..
>
> Thank you for your help in this matter it is very much appreciated!
>
> Best,
> Chris
>
> -- 
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181109/f175904f/attachment.html>