[Q-e-developers] KZK finite size corrections in pwscf...

[Dario Alfe`]

Dear Mark,

The finite size corrections in PWSCF can be used by setting:

input_dft='kzk'

in the &system namelist.

The correction will then be:

Energy_calculated_with_a_standard_run_and_a_fully_converged_k_point_grid
  -  
Energy_calculated_using_kzk_and_a_grid_of_k_points_corresponding_to_the_cell_used_in_the_QMC_calculations

Regards,

Dario Alfe`

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Dario Alfe`, d.alfe at ucl.ac.uk, http://chianti.geol.ucl.ac.uk/~dario
Department of Earth Sciences, and Department of Physics and Astronomy
University College London Gower Street, London WC1E 6BT, U.K.
Telephone: +44 20-7679 2361                     Fax: +44 20-76794166
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