Hi @bastonero
My calculation is taking forever to converge (1e-10 threshold) in DielectricWorkChain part. It converges pretty fast in normal calculation without E field (normal scf calculation takes a minute to complete). Is there anything I can do to make it converge faster while E field is applied, in original overrides.yaml file? Below is my overrides.yaml file
│ ├── PwBaseWorkChain<3429> Finished [0] [3:results]
│ │ └── PwCalculation<3441> Finished [0]
│ ├── PwBaseWorkChain<3431> Finished [0] [3:results]
│ │ └── PwCalculation<3451> Finished [0]
│ └── generate_phonopy_data<3526> Finished [0]
└── DielectricWorkChain<3341> Waiting [8:while_(should_run_electric_field_scfs)]
├── PwBaseWorkChain<3348> Finished [0] [3:results]
│ └── PwCalculation<3353> Finished [0]
├── PwBaseWorkChain<3368> Finished [0] [3:results]
│ └── PwCalculation<3372> Finished [0]
├── compute_critical_electric_field<3464> Finished [0]
├── get_accuracy_from_critical_field<3466> Finished [0]
├── get_electric_field_step<3468> Finished [0]
├── PwBaseWorkChain<3472> Finished [0] [3:results]
│ └── PwCalculation<3475> Finished [0]
├── PwBaseWorkChain<3534> Finished [0] [3:results]
│ └── PwCalculation<3537> Finished [0]
├── PwBaseWorkChain<3540> Waiting [2:while_(should_run_process)(1:run_process)]
│ └── PwCalculation<3543> Waiting
├── PwBaseWorkChain<3546> Waiting [2:while_(should_run_process)(1:run_process)]
│ └── PwCalculation<3549> Waiting
├── PwBaseWorkChain<3552> Waiting [2:while_(should_run_process)(1:run_process)]
│ └── PwCalculation<3555> Waiting
├── PwBaseWorkChain<3558> Waiting [2:while_(should_run_process)(1:run_process)]
│ └── PwCalculation<3561> Waiting
└── PwBaseWorkChain<3564> Waiting [2:while_(should_run_process)(1:run_process)]
└── PwCalculation<3567> Waiting
lean_workdir: false # whether to clean the working directiories
dielectric:
clean_workdir: false
kpoints_parallel_distance: 0.2 # kpoints distance in Angstrom^-1 to sample the BZ parallel to the electric field. If used, it should help in converging faster the final results
property: raman
# central_difference: # if you know what you are doing, custom numerical derivatives with respect to electric field
# accuracy: 2
# electric_field_step: 0.0005
scf:
pseudo_family: PBE_PSP_SR
kpoints_distance: 0.4 # kpoints distance in Angstrom^-1 to sample the BZ
kpoints_force_parity: false
max_iterations: 10
pw:
metadata:
options:
max_wallclock_seconds: 57600
resources:
num_machines: 1
num_mpiprocs_per_machine: 256
#queue_name: standard # for SLURM
# account: account_name # for SLURM, also for project etc
withmpi: true
settings:
cmdline: ['-pd', '.true.']
parameters:
ELECTRONS:
conv_thr: 2.0e-10
electron_maxstep: 200
mixing_beta: 0.3
SYSTEM:
ecutrho: 280.0
ecutwfc: 70.0
vdw_corr: Grimme-D2
settings:
sleep_submission_time: 1.0
phonon:
clean_workdir: false
displacement_generator:
distance: 0.05 # atomic displacements for phonon calculation, in Angstrom
scf:
pseudo_family: PBE_PSP_SR
kpoints_distance: 0.15 # kpoints distance in Angstrom^-1 to sample the BZ
kpoints_force_parity: false
max_iterations: 5
pw:
metadata:
options:
max_wallclock_seconds: 57600
resources:
num_machines: 1
num_mpiprocs_per_machine: 256
# queue_name: partition_name # for SLURM
# account: account_name # for SLURM, also for project etc
withmpi: true
settings:
cmdline: ['-pd', '.true.']
# gamma_only: True # to use only if KpointsData has only a mesh 1 1 1 0 0 0 (i.e. Gamma not shifted)
parameters:
ELECTRONS:
conv_thr: 2.0e-10
electron_maxstep: 200
mixing_beta: 0.3
SYSTEM:
ecutwfc: 70.0
ecutrho: 280
vdw_corr: Grimme-D2
settings:
sleep_submission_time: 1.0 # waiting time in seconds between different submission of SCF calculation. Recommended to be at least 1 second, to not overload.
settings:
run_parallel: true
use_primitive_cell: false
symmetry:
distinguish_kinds: false
is_symmetry: true
symprec: 1.0e-05