def diamond_pwscf(): from pylada.espresso import Pwscf pwscf = Pwscf() pwscf.system.ecutwfc = 12.0 pwscf.kpoints.subtitle = None pwscf.kpoints.value = "2\n" "0.25 0.25 0.75 3.0\n" "0.25 0.25 0.25 1.0\n" pwscf.add_specie("Si", "Si.pz-vbc.UPF") return pwscf
def diamond_pwscf(): from pylada.espresso import Pwscf pwscf = Pwscf() pwscf.system.ecutwfc = 12.0 pwscf.kpoints.subtitle = None pwscf.kpoints.value = "2\n"\ "0.25 0.25 0.75 3.0\n"\ "0.25 0.25 0.25 1.0\n" pwscf.add_specie('Si', 'Si.pz-vbc.UPF') return pwscf
def pwscf(): from pylada.espresso import Pwscf from quantities import Ry pwscf = Pwscf() pwscf.system.ecutwfc = 12.0 * Ry pwscf.kpoints.subtitle = None pwscf.kpoints.value = "2\n"\ "0.25 0.25 0.75 3.0\n"\ "0.25 0.25 0.25 1.0\n" pwscf.add_specie('Al', 'Al.pz-vbc.UPF') return pwscf
def aluminum_pwscf(): from pylada.espresso import Pwscf pwscf = Pwscf() pwscf.system.ecutwfc = 12.0 pwscf.system.occupations = 'smearing' pwscf.system.smearing = 'marzari-vanderbilt' pwscf.system.degauss = 0.06 pwscf.kpoints.subtitle = 'automatic' pwscf.kpoints.value = '6 6 6 1 1 1' pwscf.add_specie('Al', 'Al.pz-vbc.UPF') return pwscf
def pwscf(): from pylada.espresso import Pwscf from quantities import Ry pwscf = Pwscf() pwscf.system.ecutwfc = 12.0*Ry pwscf.kpoints.subtitle = None pwscf.kpoints.value = "2\n"\ "0.25 0.25 0.75 3.0\n"\ "0.25 0.25 0.25 1.0\n" pwscf.add_specie('Al', 'Al.pz-vbc.UPF') return pwscf
def aluminum_pwscf(): from pylada.espresso import Pwscf pwscf = Pwscf() pwscf.system.ecutwfc = 12.0 pwscf.system.occupations = "smearing" pwscf.system.smearing = "marzari-vanderbilt" pwscf.system.degauss = 0.06 pwscf.kpoints.subtitle = "automatic" pwscf.kpoints.value = "6 6 6 1 1 1" pwscf.add_specie("Al", "Al.pz-vbc.UPF") return pwscf
def pwscf(): from pylada.espresso import Pwscf from quantities import Ry pwscf = Pwscf() pwscf.system.ecutwfc = 12.0*Ry pwscf.kpoints.subtitle = None pwscf.kpoints.value = "2\n"\ "0.25 0.25 0.75 3.0\n"\ "0.25 0.25 0.25 1.0\n" pwscf.control.calculation = 'vc-relax' pwscf.cell.factor = 2.0 pwscf.add_specie('Si', 'Si.pz-vbc.UPF') return pwscf
def pwscf(): from pylada.espresso import Pwscf from quantities import Ry pwscf = Pwscf() pwscf.system.ecutwfc = 12.0 * Ry pwscf.kpoints.subtitle = None pwscf.kpoints.value = "2\n"\ "0.25 0.25 0.75 3.0\n"\ "0.25 0.25 0.25 1.0\n" pwscf.control.calculation = 'vc-relax' pwscf.cell.factor = 2.0 pwscf.add_specie('Si', 'Si.pz-vbc.UPF') return pwscf