my_protocol: description: 'A standard list of inputs for Siesta. No guarantee. No support for Spin-Orbit.' parameters: xc-functional: "GGA" xc-authors: "PBE" max-scf-iterations: 50 scf-mixer-history: 5 scf-mixer-weight: 0.1 scf-dm-tolerance: 1.e-4 #1.e-5 solution-method: 'diagon' electronic-temperature: '25 meV' write-forces: True mesh-cutoff: '150 Ry' spin_additions: write-mulliken-pop: 1 relax_additions: scf-dm-tolerance: 1.e-4 md-max-force-tol: '0.04 eV/ang' md-max-stress-tol: '0.1 GPa' basis: pao-energy-shift: '100 meV' pao-basis-size: 'DZP' pseudo_family: 'nc-sr-04_pbe_standard-psf' kpoints: distance: 0.1 #0.062 offset: [0., 0., 0.] atomic_heuristics: Li: basis: polarization: 'non-perturbative' Be: basis: polarization: 'non-perturbative' Na: basis: polarization: 'non-perturbative' Mg: basis: polarization: 'non-perturbative' Ca: basis: split-tail-norm: True Sr: basis: split-tail-norm: True Ba: split-tail-norm: True