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
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