Messages

61

General Questions and Answers / Re: some questions about the electrode

« on: February 17, 2009, 11:44 »

Thank you Anders Blom! It troubles me that  how to produce  the hemispherical caps  and join them with the nanotube electrodes expediently using VNL. Can you  give any advice? thank you very much!

62

General Questions and Answers / some questions about the electrode

« on: February 14, 2009, 08:01 »

Dear everyone,

I try to  produce the electrodes using semi enclosed nanotube or one fullerene like C70, but it seems difficult to get it by VNL because of the periode boundary conditions. Could anybody give me some advice
 to produce these two types of electrode and how to definite the screening layers.
 

thanks,

63

Scripts, Tutorials and Applications / Re: Script for calculating the voltage drop.

« on: January 15, 2009, 03:43 »

Thanks for your attention and patient reply !

64

General Questions and Answers / Re: some question about the DOS

« on: January 15, 2009, 02:14 »

Thanks, Nordland.

Great job!

65

Scripts, Tutorials and Applications / Re: Function for calculating Projected Density of States

« on: January 15, 2009, 02:13 »

Thanks, Nordland.

Great job! We expect your more pretty works!

66

Scripts, Tutorials and Applications / Re: Script for calculating the voltage drop.

« on: January 14, 2009, 01:39 »

Hello,

I have try it again and use the new electrode constraint 'DensityMatrix' instead of 'Off'.

The results show that as follows (the voltage drop is from 0.5V to -0.5V), it seems that the curve trend is questionable. How to explain it?

Thanks.

67

General Questions and Answers / Re: some question about the DOS

« on: January 12, 2009, 11:36 »

I have also upload the Transmission spectra under zero bias.

How can I explain it with the DOS. Need I use the HOMO、LUMO to explain it , how to know the HOMO and LUMO through the DOS, there are  many different HOMO and LUMO including calculating single molecule or two-probe system MPSH (molecule and central scattering region) , that's puzzling.


Thanks,

68

General Questions and Answers / some question about the DOS

« on: January 12, 2009, 01:46 »

Dear everyone,

When I probe my two-probe system, I calculate the "Density of atates", how to understand
 the "Density of atates" (it is of the molecule or central scattering region or....), When I set it from-2eV to 2eV like the attachment1, I get the DOS like attachment2, Does the energy point 0eV mean the Fermi level. Another, my molecule has high symmetry, is the DOS distrustful? 

That seems that the current version couldn't calculate the PDOS, could someone write one script for it.


Thanks!

69

General Questions and Answers / Re: how to choose the eigenchannel index

« on: January 11, 2009, 03:50 »

Dear eneryone,

The "conductance channels"  still bepuzzles me, one paper says:
"the equilibrium conductance is 5 G0, which means five conductance channels opening at the Fermi level and contributing to the total transmission."

I have calculated the ‘Transmission Eigenvalues“，the out as follows,

# -----------------------------------------------------------------------------
# Energy Spectrum
# -----------------------------------------------------------------------------
# Energy (eV)
       -21.89
       -19.75
       .........
        83.74
        84.39
        84.39
[array([  1.96681012e-01,   5.99825296e-24,  -2.78097762e-24]), array([  1.96681012e-01,   1.58750525e-24,  -7.23663503e-24])]

Is that [array([  1.96681012e-01,   5.99825296e-24,  -2.78097762e-24]), array([  1.96681012e-01,   1.58750525e-24,  -7.23663503e-24])][/b] the "Transmission Eigenvalues"

from these dates, how can I get the Transmission channels, and how to set it in the VNL like these menus as follows

Thanks!

70

General Questions and Answers / Re: some question about the MPSH

« on: January 8, 2009, 04:34 »

 ,
Yeah! I have the fellow feeling with you, I expect the VNL tool improved more perfect!

71

General Questions and Answers / Re: Some questions about "Color by"

« on: January 7, 2009, 12:33 »

Thank you very very~~~~~~ much, you are very kind!

Best wishes！

72

General Questions and Answers / Re: Some questions about "MolecularEnergySpectrum"

« on: January 7, 2009, 02:55 »

Thank you!

73

General Questions and Answers / Negative numbers in density of states

« on: January 7, 2009, 02:41 »

Dear everyone,

Error happens in ATK caculation, as follows,


Traceback (most recent call last):
  File "AumolecularAuscript.py", line 291, in ?
    mulliken_population = calculateMullikenPopulation(self_consistent_calculation = scf)
NLTypeError: The population must contain non-negative numbers only.[/b]

that‘s to say, some negetive numbers happen in DOS, the .dat document is that,

# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV)   DOS (1/eV)
        -4.00       0.0001
        -3.90       0.0002
        -3.80       0.0003
          ................
         3.60      -0.0012
         3.70      -0.0012
         3.80      -0.0016
         3.90      -0.0017
         4.00      -0.0016
how to deal with it?
Thanks!

Moderator edit: Changed subject to improve searching

74

General Questions and Answers / Re: Some errors

« on: January 7, 2009, 02:34 »

Thank you, ipsecog !

 I just run it in my PC with one CPU because the submitting job is simple(just needing about twenty minitutes).

More detail:
When I caculate at 0V,0.5V,-0.5V,1.0V, -1.0V , my job are all successful, but when I change it to 1.5V,-1.5V, 2.0V,-2.0V, the error happens. Another, it seems that they can still get the whole out document.

So, it confuses me!
Thanks!

75

General Questions and Answers / Re: some question about the MPSH

« on: January 7, 2009, 02:28 »

Thank you ,ipsecog ! you are very kind!