QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sabyasachi Sen on August 6, 2016, 11:11

Title: Restarting a IETS run
Post by: Sabyasachi Sen on August 6, 2016, 11:11

Dear Sir

Let me know the command for restarting a IETS job. In our machine similar programme has been running for few days, .nc file was developed but job terminated afterwords due to power failure. Now, please suggest, how to restart the job from the said .nc file, which already keeps dynamical matrix,  vibrational modes and only the transmission job is left with.

Kindly reply,

Sabyasachi Sen

Title: Re: Restarting a IETS run
Post by: Jess Wellendorff on August 15, 2016, 14:35

Sounds like the simplest approach would be to create a new version of you script which reads in the precalculated dynamical matrix and hamiltonian derivateves, and then computes the IETS:

Code

# Load device configuration
device_configuration = nlread('filename.nc', DeviceConfiguration)[-1]

# Load dynamical matrix
dynamical_matrix = nlread('filename.nc', DynamicalMatrix)[-1]

# Load hamiltonian derivatives
hamiltonian_derivatives = nlread('filename.nc', HamiltonianDerivatives)[-1]

# -------------------------------------------------------------
# Inelastic transmission spectrum
# -------------------------------------------------------------
inelastic_transmission_spectrum = InelasticTransmissionSpectrum(
    configuration=device_configuration,
    dynamical_matrix=dynamical_matrix,
    hamiltonian_derivatives=hamiltonian_derivatives,
    ...
    )