Messages

16

General Questions and Answers / Bloch function

« on: March 16, 2009, 08:51 »

I remember somehow that,previous versons u had ability to show Bloch functions
I found internet such picture.How to get Bloch functions or similar picture in current version?

17

Future Releases / Open file feature?

« on: March 16, 2009, 04:14 »

I dont know how others are doing
But for example editor there should be "open file" feature
or even other virtual instruments.
Its so annoying to open file from results browser and copy to the other instruments.
It would be good if you can open several editors.

18

General Questions and Answers / Z-shaped nanoribbon junction

« on: March 16, 2009, 03:55 »

I tried to follow tutoriol,but i have some problems.
When i wanted to repace this part

import math, numpy
aCC = 1.4208
x_shift = -4.0*aCC*math.sqrt(3.)/2.
right_electrode_coordinates = (
numpy.array ( [[ 8.45349407, 7.5, 1.42086005],
...
[ 16.78999329, 7.5, 3.39222002]] )
+ array([x_shift,0.,0.]) ) * Angstrom

I got script

from ATK.TwoProbe import *

# Scattering elements and coordinates
scattering_elements = [Carbon,   Carbon,   Carbon,   Hydrogen,
                       Hydrogen, Carbon,   Carbon,   Carbon,   
                       Hydrogen, Hydrogen]
scattering_coordinates = [[  9.68399525,   7.5       ,   4.97301006],
                          [ 12.14499664,   7.5       ,   4.97301006],
                          [ 14.60599804,   7.5       ,   4.97301006],
                          [  7.5       ,   7.5       ,   5.13293982],
                          [ 16.78999329,   7.5       ,   5.13293982],
                          [  9.68399525,   7.5       ,  15.29286939],
                          [ 12.14499664,   7.5       ,  15.29286939],
                          [ 14.60599804,   7.5       ,  15.29286939],
                          [  7.5       ,   7.5       ,  15.1329394 ],
                          [ 16.78999329,   7.5       ,  15.1329394 ]]*Angstrom
       

electrode_elements = [Carbon,   Carbon,   Carbon,   Carbon,   
                      Carbon,   Carbon,   Carbon,   Carbon,   
                      Carbon,   Carbon,   Carbon,   Carbon,   
                      Carbon,   Carbon,   Hydrogen, Hydrogen,
                      Hydrogen, Hydrogen]
left_electrode_coordinates = [[  8.45349407,   7.5       ,   1.42086005],
                         [  8.45349407,   7.5       ,   2.8417201 ],
                         [  9.68399525,   7.5       ,   3.55215001],
                         [  9.68399525,   7.5       ,   0.71043003],
                         [ 10.91449547,   7.5       ,   1.42086005],
                         [ 10.91449547,   7.5       ,   2.8417201 ],
                         [ 12.14499664,   7.5       ,   3.55215001],
                         [ 12.14499664,   7.5       ,   0.71043003],
                         [ 13.37549782,   7.5       ,   1.42086005],
                         [ 13.37549782,   7.5       ,   2.8417201 ],
                         [ 14.60599804,   7.5       ,   3.55215001],
                         [ 14.60599804,   7.5       ,   0.71043003],
                         [ 15.83649921,   7.5       ,   1.42086005],
                         [ 15.83649921,   7.5       ,   2.8417201 ],
                         [  7.5       ,   7.5       ,   0.87036002],
                         [  7.5       ,   7.5       ,   3.39222002],
                         [ 16.78999329,   7.5       ,   0.87036002],
                         [ 16.78999329,   7.5       ,   3.39222002]]*Angstrom
import math, numpy
aCC = 1.4208
x_shift = -4.0*aCC*math.sqrt(3.)/2.
right_electrode_coordinates = (numpy.array (  [[  8.45349407,   7.5       ,   1.42086005],
                         [  8.45349407,   7.5       ,   2.8417201 ],
                         [  9.68399525,   7.5       ,   3.55215001],
                         [  9.68399525,   7.5       ,   0.71043003],
                         [ 10.91449547,   7.5       ,   1.42086005],
                         [ 10.91449547,   7.5       ,   2.8417201 ],
                         [ 12.14499664,   7.5       ,   3.55215001],
                         [ 12.14499664,   7.5       ,   0.71043003],
                         [ 13.37549782,   7.5       ,   1.42086005],
                         [ 13.37549782,   7.5       ,   2.8417201 ],
                         [ 14.60599804,   7.5       ,   3.55215001],
                         [ 14.60599804,   7.5       ,   0.71043003],
                         [ 15.83649921,   7.5       ,   1.42086005],
                         [ 15.83649921,   7.5       ,   2.8417201 ],
                         [  7.5       ,   7.5       ,   0.87036002],
                         [  7.5       ,   7.5       ,   3.39222002],
                         [ 16.78999329,   7.5       ,   0.87036002],
                         [ 16.78999329,   7.5       ,   3.39222002]] )+array([x_shift,0.,0.] ) )*Angstrom

electrode_cell = [[ 24.28999307,   0.        ,   0.        ],
                  [  0.        ,  24.28999307,   0.        ],
                  [  0.        ,   0.        ,   4.26258   ]]*Angstrom
# Set up electrodes
left_electrode_configuration = PeriodicAtomConfiguration(
    electrode_cell,
    electrode_elements,
    left_electrode_coordinates
    )
right_electrode_configuration = PeriodicAtomConfiguration(
electrode_cell,
electrode_elements,
right_electrode_coordinates
)
# Set up two-probe configuration
twoprobe_configuration = TwoProbeConfiguration(
    (left_electrode_configuration,right_electrode_configuration),
    scattering_elements,
    scattering_coordinates,
    electrode_repetitions=[[1,1],[1,1]],
    equivalent_atoms=([3,0],[2,5])
    )

I run that script Job manager

Running: C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/rain~1.rai/locals~1/temp/tmpvpio1e.nl
Traceback (most recent call last):
  File "c:/docume~1/rain~1.rai/locals~1/temp/tmpvpio1e.nl", line 89, in ?
    right_electrode_coordinates = (numpy.array (  [[  8.45349407,   7.5       ,   1.42086005],
NameError: name 'array' is not defined
Terminated Abnormally

19

General Questions and Answers / Re: Transmission spectrum for GatedTwoProbeMethod

« on: March 13, 2009, 18:37 »

y and x axis are repleced comparing with tutorial example.Is it any problem?

20

General Questions and Answers / Nanotube Grower

« 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?

21

Scripts, Tutorials and Applications / Re: Script for creating nanotubes

« on: March 13, 2009, 17:00 »

I tried to work this script,but i failed.
As i see,there are 2 scripts
1-st one is Nanotube.py what i downloaded here

2-nd one is script to define nanotube parametres

from ATK.KohnSham import *
from Nanotube import *

aCC = 1.45*Ang    # literature values vary from 1.43 to 1.45 Ang
n = 4
m = 4
element1 = Boron
element2 = Nitrogen

nanotube = createNanotubeAsBulk (n,m,1,(element1,element2),aCC)

vnl_file=VNLFile("bn_44.vnl")
vnl_file.addToSample(nanotube,"B-N (4,4) nanotube")

My question is where to save Nanotube.py file?Because he didnt find that nanotube.py(classes) when i tried to run second script
what is  file "bn_44.vnl"?Should it be end with file extension .py?