incar.set_encut(500)
incar.set_nsw(20)
incar.set_pstress(800)
# Queue
job = ge.job(script="mpirun vasp5212mpi",
shell="/bin/zsh",
jobname=task_name,
pe="mpi* 4",
stdout="std.log",
stderr="err.log")
# Task
task = vasp.structure_optimization(max_iteration=10,
min_iteration=1,
force_tolerance=1e-8,
symmetry_tolerance=1e-5,
impose_symmetry=False,
cell=cell,
pressure_target=80,
pseudo_potential_map=ps_map,
k_length=20,
incar=incar,
job=job)
# Automatic calculation
calc = cogue.autocalc(name=task_name, verbose=True)
calc.append(task_name, task) # More tasks can be appended.
calc.set_queue(ge.queue())
calc.run(check_period=10)
[0.0, 0.0, 0.5]])
symbols = ['Na'] * 4 + ['Cl'] * 4
cell = cogue.cell(lattice=lattice,
points=points,
symbols=symbols)
print cogue.symmetry(cell)['international']
ps_map = {'Na': 'Na_pv_PBE',
'Cl': 'Cl_PBE'}
task_name = "nacl"
incar = vasp.incar()
# Structure optimization
incar.set_structure_optimization()
task = vasp.structure_optimization(max_iteration=3)
# One point calculation
# incar.set_electronic_structure()
# task = vasp.electronic_structure()
incar.set_prec("Normal")
incar.set_encut(400)
incar.set_lreal("Auto")
task.set_configurations(cell=cell,
pseudo_potential_map=ps_map,
k_mesh=[4, 4, 4],
incar=incar)
job = ge.job(script="vasp5212serial",
shell="/bin/zsh",
jobname=task_name,
incar.set_encut(500)
incar.set_nsw(20)
incar.set_pstress(800)
# Queue
job = ge.job(script="mpirun vasp5212mpi",
shell="/bin/zsh",
jobname=task_name,
pe="mpi* 4",
stdout="std.log",
stderr="err.log")
# Task
task = vasp.structure_optimization(max_iteration=10,
min_iteration=1,
force_tolerance=1e-8,
symmetry_tolerance=1e-5,
impose_symmetry=False,
cell=cell,
pressure_target=80,
pseudo_potential_map=ps_map,
k_length=20,
incar=incar,
job=job)
# Automatic calculation
calc = cogue.autocalc(name=task_name, verbose=True)
calc.append(task_name, task) # More tasks can be appended.
calc.set_queue(ge.queue())
calc.run(check_period=10)
lattice = np.eye(3) * a
points = np.transpose([[0.0, 0.0, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5],
[0.5, 0.5, 0.0], [0.5, 0.5, 0.5], [0.5, 0.0, 0.0],
[0.0, 0.5, 0.0], [0.0, 0.0, 0.5]])
symbols = ['Na'] * 4 + ['Cl'] * 4
cell = cogue.cell(lattice=lattice, points=points, symbols=symbols)
print cogue.symmetry(cell)['international']
ps_map = {'Na': 'Na_pv_PBE', 'Cl': 'Cl_PBE'}
task_name = "nacl"
incar = vasp.incar()
# Structure optimization
incar.set_structure_optimization()
task = vasp.structure_optimization(max_iteration=3)
# One point calculation
# incar.set_electronic_structure()
# task = vasp.electronic_structure()
incar.set_prec("Normal")
incar.set_encut(400)
incar.set_lreal("Auto")
task.set_configurations(cell=cell,
pseudo_potential_map=ps_map,
k_mesh=[4, 4, 4],
incar=incar)
job = ge.job(script="vasp5212serial",
shell="/bin/zsh",
jobname=task_name,
