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Verification of first-principles codes: ABINIT vs QE ÒÑÓÐ1È˲ÎÓë
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Computational Materials Science Volume 83, 15 February 2014, Pages 341¨C348 Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron¨Cphonon 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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