91
General Questions and Answers / Re: Some questions about "Color by"
« on: January 3, 2009, 01:43 »
Ok,thank you very much, Sir! 
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92
General Questions and Answers / Some questions about "Color by"
« on: January 2, 2009, 13:58 »
Dear everyone,
When the result document .vnl is visualized by VNL tool, there are three options " Value, Magnitude, Sign" in the "Color by" pull-down menu, how do I choose it, and why is the numerical value different in the "Show colorbar" sometimes when I choose "Value" or others. Just choose the default? I haven't understood the explanation in the manuscript:
Magnitude: available for all types of functions.
Phase: available for complex functions, such as wave functions.
Sign: available for real functions.
Value: available for real functions.
Thanks.
When the result document .vnl is visualized by VNL tool, there are three options " Value, Magnitude, Sign" in the "Color by" pull-down menu, how do I choose it, and why is the numerical value different in the "Show colorbar" sometimes when I choose "Value" or others. Just choose the default? I haven't understood the explanation in the manuscript:
Magnitude: available for all types of functions.
Phase: available for complex functions, such as wave functions.
Sign: available for real functions.
Value: available for real functions.
Thanks.
93
General Questions and Answers / Re: some questions about the geometry optimizing
« on: January 2, 2009, 03:20 »
I want to have a try for the latest version, but my boss has no time to upgrade it recently. So.........(*^__^*) 
Thanks.
Thanks.
94
General Questions and Answers / Re: some questions about the geometry optimizing
« on: January 1, 2009, 13:12 »
okay, Thanks for your concern!
I think our quantum wise software could be more powerful than other softwares if someday it could be more convenient to optimize any molecular which we desier by using the VNL tool. Of course, it's going to be a huge task or one challenge.
Thanks again, Sir!
I think our quantum wise software could be more powerful than other softwares if someday it could be more convenient to optimize any molecular which we desier by using the VNL tool. Of course, it's going to be a huge task or one challenge.
Thanks again, Sir!
95
General Questions and Answers / some questions about the geometry optimizing
« on: January 1, 2009, 03:47 »
Dear everyone,
First, Please accept my sincere wishes for the New Year. I hope you will continue to enjoy good health.
Second, I have some questions to consult with you about the geometry optimizing.
As we know, in some other softwares, i.e., Gaussian03,Dmol, after optimizing one molecular or cluster geometry, we could judge the stability of the molucular or cluster through analyzing the vibration frequency. However, if we optimize one molecular or two-probe system in ATK , how do we verify the stability of the optimized structure.
Thanks!
First, Please accept my sincere wishes for the New Year. I hope you will continue to enjoy good health.
Second, I have some questions to consult with you about the geometry optimizing.
As we know, in some other softwares, i.e., Gaussian03,Dmol, after optimizing one molecular or cluster geometry, we could judge the stability of the molucular or cluster through analyzing the vibration frequency. However, if we optimize one molecular or two-probe system in ATK , how do we verify the stability of the optimized structure.
Thanks!
96
General Questions and Answers / Re: How to find the dynamic capacitance of a nanowire in ATK?
« on: December 29, 2008, 02:16 »
Thank you for your attention.
97
Scripts, Tutorials and Applications / Re: How to apply a force on the bulk system
« on: December 28, 2008, 02:54 »
Thank you Nordland , great job!
98
General Questions and Answers / Re: How to find the dynamic capacitance of a nanowire in ATK?
« on: December 28, 2008, 02:37 »
Dear Nordland ,
Unfortunately, I could not get it work.
After running these scripts lih2li-setup.py and lih2li-scf.py in the examples folder, I could get the lih2li.nc document easily, but when I run the dynamic_capacitance.py
atk dynamic_capacitance.py > dynamic_capacitance.txt
I just got that,
dynamic_capacitance.txt 0K
test.vnl 7,904KB
I'm sorry, I haven't understood it how to get lih2li_dynamic_capatitance.png , and what's wrong with my scripts.
Thanks!
Unfortunately, I could not get it work.
After running these scripts lih2li-setup.py and lih2li-scf.py in the examples folder, I could get the lih2li.nc document easily, but when I run the dynamic_capacitance.py
atk dynamic_capacitance.py > dynamic_capacitance.txt
I just got that,
dynamic_capacitance.txt 0K
test.vnl 7,904KB
I'm sorry, I haven't understood it how to get lih2li_dynamic_capatitance.png , and what's wrong with my scripts.
Thanks!
99
General Questions and Answers / Re: some questions about MPSH
« on: December 28, 2008, 01:46 »
Thank you very much, Nordland ! I see.
100
General Questions and Answers / some questions about MPSH
« on: December 27, 2008, 09:52 »
Dear everyone,
In this tutorial analyzing the Li-H2-Li two-probe system, a part of one script is that,
# Calculate HOMO and LUMO eigenstates for the H atoms in the two-probe system
eigenstates = calculateProjectedHamiltonianEigenstates(
scf, projection_atoms = [3,4],
quantum_numbers = [0,1]
)
For other two-probe systems, how to decide the "Quantum Numbers " in VNL when I calculate Projected Hamiltonian eigenstates to obtain the HOMO、LUMO、HOMO-N and LUMO+N
Thanks!
In this tutorial analyzing the Li-H2-Li two-probe system, a part of one script is that,
# Calculate HOMO and LUMO eigenstates for the H atoms in the two-probe system
eigenstates = calculateProjectedHamiltonianEigenstates(
scf, projection_atoms = [3,4],
quantum_numbers = [0,1]
)
For other two-probe systems, how to decide the "Quantum Numbers " in VNL when I calculate Projected Hamiltonian eigenstates to obtain the HOMO、LUMO、HOMO-N and LUMO+N
Thanks!
101
General Questions and Answers / Re: how to choose the eigenchannel index
« on: December 27, 2008, 01:22 »
Thanks a lot! Happy new year!
102
General Questions and Answers / Re: how to choose energy range
« on: December 26, 2008, 07:14 »
Thank you very much!
103
General Questions and Answers / how to choose the eigenchannel index
« on: December 26, 2008, 05:40 »
Dear everyone,
There is speaking in VNL mannul"Transmission eigenchannels of doped Al wire":
# Calculate the transmission eigenstates
index_list = [0,1]
kpoint_list = [(0.0,0.0)]
for index in index_list:
transmission_eigenstate = calculateTransmissionEigenstates(
scf,
energy,
quantum_numbers=(index,kpoint_list)
)
results.addToSample(transmission_eigenstate[0],"perfect_alwire")
I have some question about it. When I calculate the transmission eigenstates of the two-probe system, how can I choose eigenchannel index and set it in VNL
Thanks.
There is speaking in VNL mannul"Transmission eigenchannels of doped Al wire":
# Calculate the transmission eigenstates
index_list = [0,1]
kpoint_list = [(0.0,0.0)]
for index in index_list:
transmission_eigenstate = calculateTransmissionEigenstates(
scf,
energy,
quantum_numbers=(index,kpoint_list)
)
results.addToSample(transmission_eigenstate[0],"perfect_alwire")
I have some question about it. When I calculate the transmission eigenstates of the two-probe system, how can I choose eigenchannel index and set it in VNL
Thanks.
104
General Questions and Answers / how to choose energy range
« on: December 25, 2008, 04:16 »
Dear everyone,
when I caculate the DOS and transmission spectrum, I should choose the energy range and energy spacing, but how can I decide them, and do they vary from differet system?
Thanks!
when I caculate the DOS and transmission spectrum, I should choose the energy range and energy spacing, but how can I decide them, and do they vary from differet system?
Thanks!