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1.1 Protocol specifications
Sebastiaan Huber edited this page Jul 16, 2020
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Collect the specifications of the three protocols "fast", "moderate" and "precise" for each code.
draft
- moderate Pseudopotential ONCVPSPv0.4 (norm-conserving) of Pseudo Dojo in psml format, scalar relativistic, PBE and with standard accuracy. See Pseudo Dojo website for more info (link). Basis set apply globally, with size DZ and energy-shift of 100 meV. Meshcutoff is 100 Ry, electronic temp 25 meV, and a kpoint mesh with distance 0.2 are implemented. Concerning the trashold for convergence, we implement 1.e-3 tolerance for the density matrix, 0.04 ev/ang for forces and 1 GPa for stress. This choice of parameters have been tested on crystal elements of the Delta test (link) and ...
- precise Pseudopotential ONCVPSPv0.4 (norm-conserving) of Pseudo Dojo in psml format, scalar relativistic, PBE and with stringent accuracy. See Pseudo Dojo website for more info (link). Basis set apply globally, with size DZP and energy-shift of 100 meV. Meshcutoff is 500 Ry, electronic temp 25 meV, and a kpoint mesh with distance 0.062 are implemented. Concerning the trashold for convergence, we implement 1.e-4 tolerance for the density matrix, 0.03 ev/ang for forces and 0.005 ev/ang^3 for stress. This choice op parameters have been tested on crystal elements of the Delta test (link) and ...