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QuantumATK => General Questions and Answers => Topic started by: Mausumi Chattopadhyaya on December 21, 2012, 12:54

Title: current for up and down spin channels at different bias from a single nc file
Post by: Mausumi Chattopadhyaya on December 21, 2012, 12:54

we have done  some current calculations where the bias was supplied in a loop and right now we are interested to extract the current contribution for the up and down spin channel separately at each bias. I know how to calculate this contribution from a single .nc file that contains the results for a particular bias. I would like to know how one could calculate the current contribution of the separate spin channels using a .nc file in a situation where the job has been submitted with a loop. Please note this .nc file contains all the relevant transmission spectra so in principle, one should able to make a script to evaluate  the spin polarized currents at the given range of bias from this single .nc file.

Title: Re: current for up and down spin channels at different bias from a single nc file
Post by: kstokbro on December 21, 2012, 22:00

t_list = nlread('myfile.nc', TransmissionSpectrum)
for t in t_list:
     print t.bias(), t.current(spin=Spin.Up), t.current(spin=Spin.Down)

Title: Re: current for up and down spin channels at different bias from a single nc file
Post by: Anders Blom on December 21, 2012, 22:21

You can also try the Analyzer posted in http://quantumwise.com/forum/index.php?topic=2107

Title: Re: current for up and down spin channels at different bias from a single nc file
Post by: Rohit on January 27, 2015, 07:12

I have done simulation to obtain IV curve for different bias points (0 to 2 V with step size 0.2). As I am working on a cluster , the simulation stopped in between at 0.8V (as in log file). Now I want to check IV curve upto this bias point but no IV object file is there in the nc file. Is there any solution how can I extract the IV curve upto 0.8V  from the .nc file and log file .....

Title: Re: current for up and down spin channels at different bias from a single nc file
Post by: Umberto Martinez on January 27, 2015, 08:07

If you have run the IVCurve analysis and you have set the SCF configurations file you can easily re-calculate the transmission spectra (unfortunately these are not saved before your calculation ends properly) and finally get the IV curve up to that point.
Check IVCurve http://quantumwise.com/publications/tutorials/item/820-ni-silicide-si-interfaces#h7-1-iv-curves
 and the section Post analysis of finite-bias calculations.

Title: Re: current for up and down spin channels at different bias from a single nc file
Post by: Rohit on January 29, 2015, 07:24

Thanks for the reply.........it solved my problem....... :)