kirk0830 / ABACUS-Pseudopot-Nao-Square

Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)
https://kirk0830.github.io/ABACUS-Pseudopot-Nao-Square/
GNU Lesser General Public License v3.0
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Docs: update the `example.json` to show meaningful use cases #63

Closed kirk0830 closed 5 months ago

kirk0830 commented 5 months ago

see the "abacus" section, the first is a trivial calculation setting, the second is for ecutwfc itself convergence test, mainly for norm-conserving pseudopotentials. The third is for ultrasoft pseudopotentials with a manually fixed dual value, the last is a direct product test between ecutwfc and ecutrho