QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: meena on September 13, 2016, 14:03

Title: Bias point
Post by: meena on September 13, 2016, 14:03

Hello
 
I'd put a job file  on putty (ATK cluster) with 4 bias points..  If simulation is done for 3 bias points and  if the cluster is stopped due to some reason  the simulation starts from 0 bias.. Is there any way by which we can start from the last bias point only instead of starting all over again from 0 bias..


Thanks & Regards

Title: Re: Bias point
Post by: zh on September 14, 2016, 01:58

You need to change the script file to  adjust the starting point  in the  loop of bias.

Title: Re: Bias point
Post by: meena on September 14, 2016, 08:00

Hello

In the py file I'd changed the bias points to 1.2 V , still it is starting from 0 V and then 1.2 V


Thanks & Regards

Title: Re: Bias point
Post by: Daniele Stradi on September 14, 2016, 16:00

Hello,

take the example in:
http://docs.quantumwise.com/manuals/Types/IVCurve/IVCurve.html#ivcurve-c

Restart of an IV curve is easily done in ATK 2016. You can calculate the IV curve from V=0.0V to V=1.0V, and then restart from the self-consistent configuration at V=1.0V contained in the file "ivcurve_selfconsistent_configuration_1.00000V.nc" using the script:

device_configuration = nlread('ivcurve_selfconsistent_configuration_1.00000V.nc',DeviceConfiguration)[-1]

# -------------------------------------------------------------
# IV Curve
# -------------------------------------------------------------
biases = [1.200000, 1.400000, 1.600000, 1.800000, 2.000000]*Volt

iv_curve = IVCurve(
    configuration=device_configuration,
    biases=biases,
    energies=numpy.linspace(-2,2,101)*eV,
    kpoints=MonkhorstPackGrid(1,1),
    self_energy_calculator=RecursionSelfEnergy(),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    selfconsistent_configurations_filename_prefix="ivcurve_selfconsistent_configuration_",
    log_filename_prefix="ivcurve_"
    )
nlsave('ivcurve.nc', iv_curve)
nlprint(iv_curve)

Regards,
Daniele.

Title: Re: Bias point
Post by: Anders Blom on September 14, 2016, 16:06

Just remember to update all parameters as needed - k-points for instance.