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[交流] Verification of first-principles codes: ABINIT vs QE 已有1人参与

Computational Materials Science
Volume 83, 15 February 2014, Pages 341–348

Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo

Highlights
•We verify the zero-point motion modification of the band gap between Abinit and QE/Yambo.
•An agreement below 2 meV between the two codes is obtained, converged toward 409 meV.
•We have sorted out the discrepancy in the literature.
•We report an extensive convergence study (random/homogeneous wavevectors).
•The influence of the pseudopotential choices is below 10%.

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