# 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.mode_gruneisen(max_iteration=10,
min_iteration=1,
delta_strain=0.002,
supercell_matrix=np.diag([2, 2, 2]),
cell=cell,
pseudo_potential_map=ps_map,
incar=[incar,
incar_ph_rx,
incar_ph_dsp],
k_mesh=[[4, 4, 6],
[4, 4, 6],
[2, 2, 3]],
job=[job,
job.copy(task_name + "ph_relax"),
job.copy(task_name + "ph")])
# Automatic calculation
calc = cogue.autocalc(name=None, verbose=True)
calc.append(task_name, task) # More tasks can be appended.
calc.set_queue(ge.queue())
calc.run(check_period=10)
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)
incar.set_pstress(800)
incar_phonon = vasp.incar()
incar_phonon.set_electronic_structure()
# 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.phonon(max_iteration=10,
min_iteration=1,
supercell_matrix=np.diag([2, 2, 2]),
cell=cell,
pressure_target=80,
pseudo_potential_map=ps_map,
incar=[incar, incar_phonon],
k_mesh=[[4, 4, 6], [2, 2, 3]],
k_shift=[[0, 0, 0], [0, 0, 0.5]],
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)
'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",
stderr="err.log")
# Task
task = vasp.bulk_modulus(max_iteration=2,
cell=cell,
pseudo_potential_map=ps_map,
k_mesh=[4, 4, 6],
incar=incar,
job=job)
# Automatic calculation
calc = cogue.autocalc()
calc.append(task_name, task) # More tasks can be appended.
calc.set_queue(ge.queue())
calc.run(check_period=5)
print "space group:", cogue.symmetry(cell)['international']
print "status:", task.get_status()
# 201.411956183 GPa
print "bulk modulus:", task.get_bulk_modulus(), "GPa"
incar_ph_dsp = vasp.incar()
incar_ph_dsp.set_electronic_structure()
# 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.mode_gruneisen(
max_iteration=10,
min_iteration=1,
delta_strain=0.002,
supercell_matrix=np.diag([2, 2, 2]),
cell=cell,
pseudo_potential_map=ps_map,
incar=[incar, incar_ph_rx, incar_ph_dsp],
k_mesh=[[4, 4, 6], [4, 4, 6], [2, 2, 3]],
job=[job,
job.copy(task_name + "ph_relax"),
job.copy(task_name + "ph")])
# Automatic calculation
calc = cogue.autocalc(name=None, verbose=True)
calc.append(task_name, task) # More tasks can be appended.
calc.set_queue(ge.queue())
calc.run(check_period=10)
