QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: privador 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
-
You can either add "from numpy import array" or "from numpy import *" in the two of the script and then you script will work again
-
Thank you for pointing out this typo in the tutorial. An updated version will be published promptly.
To make it a bit easier to set up the Z-shaped ribbons, I have also developed a new script which completely eliminate all complicated steps in VNL. I will publish it on the Forum very soon.
However, the tutorial as it is serves as a nice demonstration of how to make the various tools in VNL work together to set up complex geometries in the case when you don't have a ready "geometry generator script". Often, performing the steps by hand in VNL is the first step when you develop such a script anyway!
-
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
Actually it was slight mistake .There should be numpy.array instead of array
No need for "from numpy import array" or "from numpy import *"
I got script work
-
Well, all 3 ways would have worked :)