QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: privador on March 13, 2009, 17:45

Title: Nanotube Grower
Post by: privador on March 13, 2009, 17:45

I want to do some simple operation with nanotube
When i drag (4,4) Nanotube into nanolanguage script
I choosed,basis set and choosed from "Analyses" section all quantities
And im intrested in Eigenstates,Electron density,Eigenstates occupation and so on
I saved and dragged to the Job Manager.Everything seemed ok.
I wanted to see eigenstates,electron density in nanoscope,but when i dragged it to the
Nanoscope i saw empty space and when i selected Insert plot-Contour plot
i got some picture.      Is there sompthing wrong?Why there is no nanotube anymore?
(http://www.hot.ee/suurfail//nanotube(4%2c4).JPG)

Title: Re: Nanotube Grower
Post by: Anders Blom on March 13, 2009, 20:13

Unfortunately, VNL 2008.10 doesn't automatically save the geometry of a PeriodicAtomConfiguration (PAC) in the VNL file when you create the script from the NanoLanguage Scripter.

Therefore, the following workflow is recommended when working with nanotubes and other PACs:

1) Save the geometry from the Nanotube Grower to a new VNL file (not Python file, VNL file!). This will be the same file where we will also put all results etc later.

2) In the NanoLanguage Scripter, make sure to specify the same VNL file to store the results in. Do not change the "sample name"; it must be periodic_atom_configuration to match the geometry sample in the VNL file.

Alternatively you can of course just add the missing line in the script by hand. There will be a line

Code

if processIsMaster(): nlPrint(periodic_atom_configuration)

Just after this, add the line

Code

if processIsMaster(): file.addToSample(periodic_atom_configuration,'samplename')

where samplename is the name of the sample you chose in the NanoLanguage Scripter. It is important that the sample name is the same, but in this case, as opposed to above, you can choose it freely.