16
General Questions and Answers / Re: Projected Hamiltonian Energy Spectrum
« on: October 30, 2009, 04:38 »
Thank you, ZH! This time, you are right. Well done! 
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17
General Questions and Answers / Re: Projected Hamiltonian Energy Spectrum
« on: October 29, 2009, 15:06 »
The right picture can not be achieved. The black was generated automatically and the red line was drawed manually.
the data as follows:
1 -2.56
1 -2.43
1 -1.44
1 -1.27
1 -0.41
1 4.14
1 4.43
1 4.46
1 4.59
--
1.2 -2.56
1.2 -2.43
1.2 -1.44
1.2 -1.27
1.2 -0.41
1.2 4.14
1.2 4.43
1.2 4.46
1.2 4.59
--
1.4 -2.56
1.4 -2.43
1.4 -1.44
1.4 -1.27
1.4 -0.41
1.4 4.14
1.4 4.43
1.4 4.46
1.4 4.59
--
1.6 -2.56
1.6 -2.43
1.6 -1.44
1.6 -1.27
1.6 -0.41
1.6 4.14
1.6 4.43
1.6 4.46
1.6 4.59
--
1.8 -2.56
1.8 -2.43
1.8 -1.44
1.8 -1.27
1.8 -0.41
1.8 4.14
1.8 4.43
1.8 4.46
1.8 4.59
--
2 -2.56
2 -2.43
2 -1.44
2 -1.27
2 -0.41
2 4.14
2 4.43
2 4.46
2 4.59
the data as follows:
1 -2.56
1 -2.43
1 -1.44
1 -1.27
1 -0.41
1 4.14
1 4.43
1 4.46
1 4.59
--
1.2 -2.56
1.2 -2.43
1.2 -1.44
1.2 -1.27
1.2 -0.41
1.2 4.14
1.2 4.43
1.2 4.46
1.2 4.59
--
1.4 -2.56
1.4 -2.43
1.4 -1.44
1.4 -1.27
1.4 -0.41
1.4 4.14
1.4 4.43
1.4 4.46
1.4 4.59
--
1.6 -2.56
1.6 -2.43
1.6 -1.44
1.6 -1.27
1.6 -0.41
1.6 4.14
1.6 4.43
1.6 4.46
1.6 4.59
--
1.8 -2.56
1.8 -2.43
1.8 -1.44
1.8 -1.27
1.8 -0.41
1.8 4.14
1.8 4.43
1.8 4.46
1.8 4.59
--
2 -2.56
2 -2.43
2 -1.44
2 -1.27
2 -0.41
2 4.14
2 4.43
2 4.46
2 4.59
18
General Questions and Answers / Re: Projected Hamiltonian Energy Spectrum
« on: October 29, 2009, 11:36 »
Hi,zh! thank you! Now, I have followed you suggestion and got a picture. Followed is the data for the picture:
1 -2.88
1 -2.85
1 -2.76
1 -2.62
1 -2.56
1 -2.43
1 -1.44
1 -1.27
1 -0.41
1 4.14
1 4.43
1 4.46
1 4.59
1 4.82
1 4.97
2 -2.88
2 -2.85
2 -2.76
2 -2.62
2 -2.56
2 -2.43
2 -1.44
2 -1.27
2 -0.41
2 4.14
2 4.43
2 4.46
2 4.59
2 4.82
2 4.97
As we can see, the two point for 1 and 2 at the same energy is not linked with a line, how to achieve it?Now, I can draw a line between the two points manually, however, I think it shoud have a more convenient way to do draw the picture.
Thanks in advance!
1 -2.88
1 -2.85
1 -2.76
1 -2.62
1 -2.56
1 -2.43
1 -1.44
1 -1.27
1 -0.41
1 4.14
1 4.43
1 4.46
1 4.59
1 4.82
1 4.97
2 -2.88
2 -2.85
2 -2.76
2 -2.62
2 -2.56
2 -2.43
2 -1.44
2 -1.27
2 -0.41
2 4.14
2 4.43
2 4.46
2 4.59
2 4.82
2 4.97
As we can see, the two point for 1 and 2 at the same energy is not linked with a line, how to achieve it?Now, I can draw a line between the two points manually, however, I think it shoud have a more convenient way to do draw the picture.
Thanks in advance!
19
General Questions and Answers / Projected Hamiltonian Energy Spectrum
« on: October 29, 2009, 09:36 »
Hi, everyone!
Now, I have performed a Projected Hamiltonian Energy Spectrum calculation on my model, and it just projected in molecule atoms. And it should be noted that it may not a molecule, it is a wire. Followed is the results.
Total Charge = 615.86720
#-------------------------------------------------------------------------------
# -----------------------------------------------------------------------------
# Energy Spectrum
# -----------------------------------------------------------------------------
# Energy (eV)
-20.10
-19.67
-19.07
-18.78
-17.29
-17.28
-17.26
-16.75
-15.81
-15.58
-15.50
-15.34
-15.32
-15.06
-15.03
-13.99
-13.98
-13.94
-13.89
-13.73
-13.48
-8.93
-8.79
-8.75
-8.75
-8.60
-8.59
-7.43
-7.40
-7.36
-7.35
-7.34
-7.34
-7.19
-5.03
-5.03
-4.96
-4.91
-4.64
-2.95
-2.88
-2.85
-2.76
-2.62
-2.56
-2.43
-1.44
-1.27
-0.41
4.14
4.43
4.46
4.59
4.82
4.97
5.03
5.04
9.27
9.28
9.34
9.34
9.39
9.41
19.12
19.20
19.20
19.29
19.31
39.59
39.66
39.68
39.83
66.56
66.72
66.73
66.80
66.89
83.25
83.45
83.71
83.86
Terminated Normally
Run finished at Tue Jan 01 17:24:22 2008!
Attached is the exported Figure.
As we can see from the calculated results, it just contains the energy from -21.0--83.86. Can anyone tell me how to draw this picture in origin?
Thanks!
Now, I have performed a Projected Hamiltonian Energy Spectrum calculation on my model, and it just projected in molecule atoms. And it should be noted that it may not a molecule, it is a wire. Followed is the results.
Total Charge = 615.86720
#-------------------------------------------------------------------------------
# -----------------------------------------------------------------------------
# Energy Spectrum
# -----------------------------------------------------------------------------
# Energy (eV)
-20.10
-19.67
-19.07
-18.78
-17.29
-17.28
-17.26
-16.75
-15.81
-15.58
-15.50
-15.34
-15.32
-15.06
-15.03
-13.99
-13.98
-13.94
-13.89
-13.73
-13.48
-8.93
-8.79
-8.75
-8.75
-8.60
-8.59
-7.43
-7.40
-7.36
-7.35
-7.34
-7.34
-7.19
-5.03
-5.03
-4.96
-4.91
-4.64
-2.95
-2.88
-2.85
-2.76
-2.62
-2.56
-2.43
-1.44
-1.27
-0.41
4.14
4.43
4.46
4.59
4.82
4.97
5.03
5.04
9.27
9.28
9.34
9.34
9.39
9.41
19.12
19.20
19.20
19.29
19.31
39.59
39.66
39.68
39.83
66.56
66.72
66.73
66.80
66.89
83.25
83.45
83.71
83.86
Terminated Normally
Run finished at Tue Jan 01 17:24:22 2008!
Attached is the exported Figure.
As we can see from the calculated results, it just contains the energy from -21.0--83.86. Can anyone tell me how to draw this picture in origin?
Thanks!
20
Scripts, Tutorials and Applications / Re: Function for calculating Projected Density of States
« on: October 28, 2009, 15:26 »
Thank you, Anders Blom! This error has been solved.
Now, I have calculate the Projected densities of states and densities of states for the lih2li two probe model. Attached is the calculated results. By comparing the calculated results, it seems that they are very similar in shape.
Two peaks are shown in both Figure at the same energy points.
I want to know, from the calculated results, what is the main difference between the two Figures. In other words, what is the main difference between PDOS and DOS? Does the calculated results show the main difference?
Thank you for your patient reply! Good job!
Now, I have calculate the Projected densities of states and densities of states for the lih2li two probe model. Attached is the calculated results. By comparing the calculated results, it seems that they are very similar in shape.
Two peaks are shown in both Figure at the same energy points.
I want to know, from the calculated results, what is the main difference between the two Figures. In other words, what is the main difference between PDOS and DOS? Does the calculated results show the main difference?
Thank you for your patient reply! Good job!
21
Scripts, Tutorials and Applications / Re: Function for calculating Projected Density of States
« on: October 28, 2009, 10:32 »
Hi,Anders Blom! thank you for your reply!
I have read your answer lots of times, however, I can not solve the problem. Because I can not understand your reply about the "initial calculation". I don't understand what does the initial calculation stands for?
As you can see, I just download the two .py file given by Nord land. I didn't perform any calculations.
Now, you can assume that I have not do anything, and just have the two download .py files and installed the ATK/VNL 2008.10. If I want to perform the calculation, can you tell me what steps should I do?
Please do not laugh at my weak understanding ability. I just want to learn the method about how to calculate the PDOS.
Thanks you very much!
I have read your answer lots of times, however, I can not solve the problem. Because I can not understand your reply about the "initial calculation". I don't understand what does the initial calculation stands for?
As you can see, I just download the two .py file given by Nord land. I didn't perform any calculations.
Now, you can assume that I have not do anything, and just have the two download .py files and installed the ATK/VNL 2008.10. If I want to perform the calculation, can you tell me what steps should I do?
Please do not laugh at my weak understanding ability. I just want to learn the method about how to calculate the PDOS.
Thanks you very much!
22
Scripts, Tutorials and Applications / Re: Function for calculating Projected Density of States
« on: October 27, 2009, 14:54 »
Thank you Anders Blom! first, I have placed the two files in a new directory, the error just like the foregoing post:
Running: C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl
Traceback (most recent call last):
File "c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl", line 5, in ? (just like this, because I can not got the exact error)
from projected_density_of_states import *
ImportError: No module named projected_density_of_states
Terminated Abnormally
So i follow your suggestion and copy the file projected_density_of_states.py to the "temp" directory, and I got my post error.
C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl
Traceback (most recent call last):
File "c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl", line 5, in ?
scf = restoreSelfConsistentCalculation('lih2li.nc')
NLValueError: Invalid NetCDFFile.
Terminated Abnormally
Now, from what you have said, the nc file is simply not found. I just download the two .py file. And I also don't know where is the lih2li.nc file. Now, if I want to perform the calculation, do I have to amend the example.py file?
As far as I know, when we running the calculation, the NC file should be generated automatically. How can I put the nc file in the temp directory? The only way may change the example.py file. Is it right to change the :scf = restoreSelfConsistentCalculation('lih2li.nc') into scf = restoreSelfConsistentCalculation('c:/docume~1/eric(2)/locals~1/temp/lih2li.nc')?
thank you!
Running: C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl
Traceback (most recent call last):
File "c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl", line 5, in ? (just like this, because I can not got the exact error)
from projected_density_of_states import *
ImportError: No module named projected_density_of_states
Terminated Abnormally
So i follow your suggestion and copy the file projected_density_of_states.py to the "temp" directory, and I got my post error.
C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl
Traceback (most recent call last):
File "c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl", line 5, in ?
scf = restoreSelfConsistentCalculation('lih2li.nc')
NLValueError: Invalid NetCDFFile.
Terminated Abnormally
Now, from what you have said, the nc file is simply not found. I just download the two .py file. And I also don't know where is the lih2li.nc file. Now, if I want to perform the calculation, do I have to amend the example.py file?
As far as I know, when we running the calculation, the NC file should be generated automatically. How can I put the nc file in the temp directory? The only way may change the example.py file. Is it right to change the :scf = restoreSelfConsistentCalculation('lih2li.nc') into scf = restoreSelfConsistentCalculation('c:/docume~1/eric(2)/locals~1/temp/lih2li.nc')?
thank you!
23
Scripts, Tutorials and Applications / Re: Function for calculating Projected Density of States
« on: October 27, 2009, 10:47 »
Hi, I have download the two .py file and put it in the correct place. I draged the example.py file to job manager panel, the follow error occur:
C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl
Traceback (most recent call last):
File "c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl", line 5, in ?
scf = restoreSelfConsistentCalculation('lih2li.nc')
NLValueError: Invalid NetCDFFile.
Terminated Abnormally
Can anyone tell me the reason, and how to solve it ?
thanks!
C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl
Traceback (most recent call last):
File "c:/docume~1/eric(2)/locals~1/temp/tmp2knqvl.nl", line 5, in ?
scf = restoreSelfConsistentCalculation('lih2li.nc')
NLValueError: Invalid NetCDFFile.
Terminated Abnormally
Can anyone tell me the reason, and how to solve it ?
thanks!
24
Future Releases / Re: What is your Linux distribution?
« on: October 27, 2009, 09:43 »
CentOS 5.0
25
General Questions and Answers / About PDOS
« on: October 27, 2009, 09:27 »
Hi, everyone! As we can see, most of papers are talk about PDOS, but in VNL, we can just calculate DOS or/and LDOS for two probe model. Moreover, LDOS can be calculated for different energies. when I read the paper published in Nano Letters titled :Doping Molecular Wires, Vol9, No7,2559-2564,2009. I don't know how the PDOS shown in Figure 3.(a) and Figure 5 be calculated. Can anyone tell me how to got the PDOS picture for a two probe model?
26
General Questions and Answers / Re: Transmission spectra
« on: August 6, 2009, 15:12 »
Thank you very much!
27
General Questions and Answers / Re: Transmission spectra
« on: August 6, 2009, 04:05 »
Hi, Nordland! Thanks for your reply.
I am sure my calculation in physical state. Now that the scattering occur duo the interface between the contact and the nanostructures, and In the large contact the electron is carried by infinitely channels. But in ballistic nanostructures ,however, the electron is carried by a limited number of channels, i.e. of parallel transport channels. it requires a redistribution of the electron from the contact into the nanostructures.
As far as i know, with the increase of the contact, the conductance channels increase, and the resistance of the interface should be decrease. I want to know, ballistic nanostructures as input structure in two probe model, if the contact area increase, the scattering effect is increase or decrease? For my calculation, with the same length, with the increase of contact area, the current decrease,I am not sure the relationship between the contact and the scattering.
Thank you!
I am sure my calculation in physical state. Now that the scattering occur duo the interface between the contact and the nanostructures, and In the large contact the electron is carried by infinitely channels. But in ballistic nanostructures ,however, the electron is carried by a limited number of channels, i.e. of parallel transport channels. it requires a redistribution of the electron from the contact into the nanostructures.
As far as i know, with the increase of the contact, the conductance channels increase, and the resistance of the interface should be decrease. I want to know, ballistic nanostructures as input structure in two probe model, if the contact area increase, the scattering effect is increase or decrease? For my calculation, with the same length, with the increase of contact area, the current decrease,I am not sure the relationship between the contact and the scattering.
Thank you!
28
General Questions and Answers / Re: Transmission spectra
« on: August 5, 2009, 17:11 »Hi,Nordland, thanks for your reply.
if there are no electrons can transmitte through the scattering region, are these electrons being reflected or scattered? As far as i know, if the mean free path of electron is larger than the input nanostructures in two probe, there are no elastic scattering occur, the electrons can through the structures directly. If the Fermi wavelength of the electron in semiconductor is larger than the nanostructures in all size, the scattering effects occur.
I want to know if the mean free path and the fermi wavelength of the electron are both larger than the input semiconductor nanostructures for all size in two probe model, can scattering effects occur when the electrons transmitting the central region?
thanks!
29
General Questions and Answers / Transmission spectra
« on: August 4, 2009, 14:25 »
Hi, everyone! Now, I have two questions to ask.
First,transmission spectra for two probe model, I want to know what is the really meant if there is no of peaks or magnitude of the transmission peaks in bais window.As far as I know, if there is no transmission peaks in bias window, meaning there are no electrons can through the scattering region.I want to know explainations exactly.
Second,if I have calculated the transmission spectra for my two probe model, Is it possible to calculate the integrated transmission for different bias windows. If it is possible, how to carry it out?
Thanks in advance!
First,transmission spectra for two probe model, I want to know what is the really meant if there is no of peaks or magnitude of the transmission peaks in bais window.As far as I know, if there is no transmission peaks in bias window, meaning there are no electrons can through the scattering region.I want to know explainations exactly.
Second,if I have calculated the transmission spectra for my two probe model, Is it possible to calculate the integrated transmission for different bias windows. If it is possible, how to carry it out?
Thanks in advance!
30
General Questions and Answers / Re: how to get the table?
« on: June 22, 2009, 15:51 »
Do you meaning I can not calculate the MPSH spectrum for the two-probe model? In other words, we can not get the right spectrum of my two probe model. Is it right?
If I want to calculate the transmission properties of My two probe model, how to analysis the calculated transmission spectra and I-V characteristics? In my opinion, LUMO-HOMO gap is the fundamental reason.
If I want to calculate the transmission properties of My two probe model, how to analysis the calculated transmission spectra and I-V characteristics? In my opinion, LUMO-HOMO gap is the fundamental reason.