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Topics - premkumar85

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General Questions and Answers / calculation for PDOS
« on: August 11, 2009, 10:15 »
I wish to calculate Density of States projected on s- orbitals for a two probe system. how to do it?

2
i am calculating the electron density of gold two probe system . when i drag this vnl file to Nanoscope I couldn't able to view the electron density with isosurface option. i have exported that picture for your attention.

3
i have finished 0V studies on a gold two probe system. Now i would like to apply some potential and calculate transmission spectrum,current, etc. For example if i wish to do 1V is it necessary to run a scf and then to do current and transmission calculations?

Thanks in advance.

4
i am calculating the transmission spectrum for gold atoms. whenever i opened vnl file through result browser, i see transmission spectrum in which transmission is in horizontal axis and energy in  vertical axis. i wish to exchange that co ordinates. i.e to plot transmission in vertical axis and energy in horizontal axis. how to do it?

5
i finished scf calculations for two probe system. now i wish to calculate some physical properities lik DOS, LDOS. Can i use restore check point file option to do it faster? or i have to start it from beginning?. i have attached the script which i used for scf calculation.

6
i am studying transmission spectrum for gold two probe system. in first step i did the scf calculations. and after that i used the attached script to plot the transmission spectrum . i got the vnl file too. The problem is when opened that vnl file in result browser, i cant apply to see the full figure. the transmission scale only shows from 0 to 1. how to adjust the scale to see whole transmission spectrum say 0 to 3 in transmission scale.

And if i wish to exchange the co-ordinates, i.e energy in x-axis and transmission in y-axis how to do it?

thanks in advance

7
Hello,

I am calculating the transport properties of gold two probe system.  I mentioned 300 iterations for convergence in the script. when i run this script i got the error "exceeded the maximum number of self-consistent iterations". so I need to increase the iteration steps. But i wish to continue from last iteration(i.e from 300 iteration). I don't know how to do it with netCDF file. I have attached the script and log for your attention.

8
i used the following script to configure a two probe system. but i couldn't see the creation of netCDF file. i have attached the log for your attention. i can't see the convergence.

9
i have problem in running a script to build a gold mono wire. i didn't see any error in the log, but i dont know whether the system is converged or not.

i have attached the input script and log file for your reference.

help me to find a solution

10
I am studying transport properties of gold mono wires. i downloaded a tutorial form quantumwise.com and i am trying to run a script to plot K-point Vs transmission coeffient. But there is an error which shows "ImportError: No module named MonkhorstPack".

the tutorial link is here http://www.quantumwise.com/documents/tutorials/Tutorial_GoldMonowire.pdf

i have attached the script and log for your reference. help me to solve this error

11
I have downloaded a tutorial from quantumwise website about transport properties of gold mono wires. I made the two probe with mono wire geometry and saved it as python file. first i did self-consistent calculation and saved that checkpoint file as 'gold.nc' in the same directory in which i have all my scripts. then i started to run the script to calculate the necessary k-points and got error message "NLValueError: The self-consistent calculation must contain a two-probe system"

I have attached that k-point calculation script with this message

you can see that tutorial in this link http://www.quantumwise.com/documents/tutorials/Tutorial_GoldMonowire.pdf

please help me to solve this error

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