Messages

16

Scripts, Tutorials and Applications / system converged or not?

« on: July 6, 2009, 10:21 »

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

17

Scripts, Tutorials and Applications / ImportError: No module named MonkhorstPack

« on: July 3, 2009, 07:50 »

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

18

Scripts, Tutorials and Applications / Re: NLValueError: The self-consistent calculation must contain a two-probe syste

« on: July 1, 2009, 12:45 »

this is the log for self consistent  calculation

19

Scripts, Tutorials and Applications / Re: NLValueError: The self-consistent calculation must contain a two-probe syste

« on: July 1, 2009, 12:32 »

here is the log for k-point caculation

20

Scripts, Tutorials and Applications / Re: NLValueError: The self-consistent calculation must contain a two-probe syste

« on: July 1, 2009, 11:56 »

i have attached the scripts for self consistent calculation and k-point calculation.  i also attached self consistent calculation output vnl file.
i used Result Browser to view scripts and vnl files so i copied them into note pad documents
How do  we recognize that the system is not yet converged?

21

Scripts, Tutorials and Applications / NLValueError: The self-consistent calculation must contain a two-probe system

« on: July 1, 2009, 11:06 »

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