QuantumATK => General Questions and Answers => Topic started by: deepwave on June 7, 2012, 07:54
Title: urgent problem
Post by: deepwave on June 7, 2012, 07:54
i want to know this script can be use the former calculation result. such as we can use 0.2V self-consistent result to calculate the 0.3V properties? i found this script just using the zero bias self-consistent result or just DeviceConfiguration. thank you!
#read in the old configuration device_configuration = nlread("li-h2.nc",DeviceConfiguration)[0] calculator = device_configuration.calculator()
# Define bias voltages voltage_list=[0.1,0.2, 0.3, 0.4]*Volt #make loop for voltage in voltage_list: # Set new calculator with modified electrode voltages on the configuration # use the self consistent state of the old calculation as starting input. device_configuration.setCalculator( calculator(electrode_voltages=(0*Volt, voltage)), initial_state=device_configuration)
Title: Re: urgent problem
Post by: Anders Blom on June 7, 2012, 09:54
This script seems to assume that you have already computed the zero-bias self-consistent state, and saved that in "li-h2.nc". The script will then compute the self-consistent state for 0.1, 0.2, 0.3 and 0.4 V and calculate the transmission spectrum, and save that in the same NC file.
It will however not save the self-consistent state for any finite bias, since there is no statement nlsave("li-h2.nc", device_configuration).
Title: Re: urgent problem
Post by: deepwave on June 7, 2012, 10:11
i know that, i just want to know this script can be realized the former self-consistent calculation result. such as, use self-consistent result(0.2.nc) of 0.2V bias to calculate the 0.3V bias properties? thank you!
Title: Re: urgent problem
Post by: Anders Blom on June 7, 2012, 10:19
If you have 0.2.nc all you need is to replace the nlread statement with something that reads from that file instead,
Title: Re: urgent problem
Post by: deepwave on June 7, 2012, 10:47
so ,if i just have the 0.nc, can modify this script to realized use self-consistent result(0.2.nc) of 0.2V bias to calculate the 0.3V bias properties? because every bias have a bias.nc file.
Title: Re: urgent problem
Post by: Anders Blom on June 7, 2012, 10:58
I don't understand. You say "I just have 0.nc", and then "every bias have a bias.nc file". Which is it? Do you have 0.2.nc or not?
If you don't, you have to modify the script to add an nlsave statement for the device_configuration, but in that case you still have to rerun everything from zero bias, so it doesn't matter so much. If you do then my answer above is the solution.