mirror of https://gitlab.com/QEF/q-e.git
18 lines
656 B
Plaintext
18 lines
656 B
Plaintext
HOW TO USE GAU-PBE HYBRID FUNCTIONAL?
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keyword is input_dft='gaupbe' and it should be used simultaneouly with
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keyword exxdiv_treatment='none' and x_gamma_extrapolation = .false.
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for example,
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input_dft='gaupbe',
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exxdiv_treatment='none'
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x_gamma_extrapolation = .false.
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gau-pbe hybrid functional is free from integrable singularity problem, which
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enables to decrease k and q grids compared with other hybrid functionals.
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Please report problems and suggestions to QE developers (in particolar:
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Jong-Won Song <joshua.sjw@gmail.com>
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Stefano de Gironcoli <degironc@sissa.it>,
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and keep in mind that this feature is still experimental.
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