1.1 Protocol specifications

Collect the specifications of the available protocols for each code.

Special protocol: verification-PBE-v1

The "verification-PBE-v1" protocol is a protocol where kpoints and smearing has been agreed among all codes. In particular:

• the kpoints set is generated from a distance of 0.06 1/Ang
• the smearing is a Fermi-Dirac smearing with broadening of 0.0045 Ry.

This protocol has used for the verification study in...(paper ref) and it is focused on precision rather than efficiency.

Siesta

draft

• verification-PBE-v1 Pseudopotential ONCVPSPv0.4 (norm-conserving) of Pseudo Dojo in psml format, fully relativistic, PBE and with standard accuracy. Optimized basis set on crystal elemnts. The threshold for convergence of the density matrix is 1.e-5.
• 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 threshold 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 threshold 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 ...