task_name = "SiO2-gruneisen"
# Crystal structure
symbols = ['Si'] * 2 + ['O'] * 4
lattice = [[4.65, 0, 0],
[0, 4.75, 0],
[0, 0, 3.25]] # Orthorhombic
points=np.transpose([[0.0, 0.0, 0.0],
[0.5, 0.5, 0.5],
[0.3, 0.3, 0.0],
[0.7, 0.7, 0.0],
[0.2, 0.8, 0.5],
[0.8, 0.2, 0.5]])
cell = cogue.cell(lattice=lattice,
points=points,
symbols=symbols)
# Vasp settings
ps_map = {'Si': 'Si_PBE',
'O': 'O_PBE'}
incar = vasp.incar()
incar.set_structure_optimization()
incar.set_nsw(20)
incar_ph_rx = vasp.incar()
incar_ph_rx.set_structure_optimization()
incar_ph_rx.set_nsw(20)
incar_ph_rx.set_isif(4) # volume constant
# incar_ph_rx.set_isif(2) # lattice vectors constant
task_name = "sno2"
# Crystal structure
symbols = ['Sn'] * 2 + ['O'] * 4
lattice = [[4.75, 0, 0],
[0, 4.75, 0],
[0, 0, 3.25]]
points=np.transpose([[0.0, 0.0, 0.0],
[0.5, 0.5, 0.5],
[0.3, 0.3, 0.0],
[0.7, 0.7, 0.0],
[0.2, 0.8, 0.5],
[0.8, 0.2, 0.5]])
cell = cogue.cell(lattice=lattice,
points=points,
symbols=symbols)
# Vasp settings
ps_map = {'Sn': 'Sn_PBE',
'O': 'O_PBE'}
incar = vasp.incar()
incar.set_structure_optimization()
incar.set_encut(400)
incar.set_prec("Normal")
# Queue
job = ge.job(script="vasp5212serial",
shell="/bin/zsh",
jobname=task_name,
stdout="std.log",