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

Duc-Long Nguyen longnguyenqtr at gmail.com
Fri Nov 9 09:02:32 CET 2018


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
to judge the convergence of parameters you are interested in.

With best regards,
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
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