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pdos.yaml
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pdos.yaml
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default_inputs:
clean_workdir: False
scf:
pw:
parameters:
CONTROL:
restart_mode: from_scratch
nscf:
kpoints_distance: 0.10
pw:
parameters:
CONTROL:
calculation: nscf
restart_mode: from_scratch
SYSTEM:
occupations: tetrahedra
nosym: True
dos:
parameters:
DOS:
DeltaE: 0.02
metadata:
options:
resources:
num_machines: 1
max_wallclock_seconds: 43200 # Twelve hours
withmpi: True
projwfc:
parameters:
PROJWFC:
DeltaE: 0.02
metadata:
options:
resources:
num_machines: 1
max_wallclock_seconds: 43200 # Twelve hours
withmpi: True
default_protocol: moderate
protocols:
moderate:
description: 'Protocol to perform a projected density of states calculation at normal precision at moderate computational cost.'
precise:
description: 'Protocol to perform a projected density of states structure calculation at high precision at higher computational cost.'
dos:
parameters:
DOS:
DeltaE: 0.01
projwfc:
parameters:
PROJWFC:
DeltaE: 0.01
nscf:
kpoints_distance: 0.05
fast:
description: 'Protocol to perform a projected density of states structure calculation at low precision at minimal computational cost for testing purposes.'
dos:
parameters:
DOS:
DeltaE: 0.1
projwfc:
parameters:
PROJWFC:
DeltaE: 0.1
nscf:
kpoints_distance: 0.5