Dear QE Users,
I read the article on how to choose smearing parameter involving a
superimposed plot of various K-Points of Force against Smearing- THEOS
Main/Electronic Temperature
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| THEOS Main/Electronic TemperatureI often get asked questions about electronic
temperature and smearing, and so I decided to put here a few notes - detailed
background reading can also be found in m... |
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| View on theossrv1.epfl.ch | Preview by Yahoo |
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Please how can one deduce the error on the forces that can be tolerated in a
material since choosing a smearing involves error in the forces within
tolerance?
I have also been following papers on surface energy and realise that most
papers used broadening of 0.02 for full-potential and pseudopotential approach.
Pls can one use the same approach for calculations involves surface or it
applies only to ensemble DFT only?
I kindly request that give me the connection (or an article as above) in
choosing nr3 with respect to K-point and ecutrho. I have read comments from the
pw-forum but still having issues with the subject.Thank you for the anticipated
comments.
Jolayemi Omamuyovwi Rita( Mrs)Research Student,
University of Benin,
Nigeria.
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