Messages

1

General Questions and Answers / Re: Simulate I-V Curve

« on: June 6, 2014, 02:06 »

Hi:
 I have got the result in -0.4V-0.4V and -1V-1V by ATK-DFT.But when I set up the voltage either -1.5V-1.5V  or -2V-2V, I find that it is always vibration at the final self-consistent compute. Why?
Thank you!

2

General Questions and Answers / Re: Simulate I-V Curve didn't converge

« on: May 27, 2014, 12:36 »

get it,I will  sent the detailed infromation to you! thank you！

3

General Questions and Answers / Re: Simulate I-V Curve didn't converge

« on: May 27, 2014, 12:25 »

What is email address

4

General Questions and Answers / Re: Simulate I-V Curve didn't converge

« on: May 27, 2014, 10:49 »

Hi
In my simulation,  The model has two nanowires and a  nanoparticle; nanowire is electrode and nanoparticle(Shape is a circle) is center zone;I want get I-V. when I set the bias 0-2V in very small model(total atoms is 60),I can get it;But  if I set up the bias 0-3V or 0-4v or 0-5V, The iteration is oscillation, can not converge;And I try a big model in the bias 0-2V, The iteration is also oscillation.
What should I do?
nanoparticle is metal
I need your help,Thank you!

5

General Questions and Answers / Simulate I-V Curve didn't converge

« on: May 17, 2014, 03:07 »

Use ATK+DFT to simulate I-Vcurve.
The results was put in the next
Exchange coreelation:LDA+PZ
cut off:150Rydberg
maxmum steps:500
Tolerance:0.0001Hartree
Electrode's Basis Set: SingleZetaPolarzed
others Basis Set:DoubleZetaPolarzed
Poisson Solver:FFT2D
but the similute also didn't converge.How to deal with it.Are there need to increase the steps?

Warning:
+------------------------------------------------------------------------------+
| 499 E = -155.742 dE =  9.927973e-03 dH =  7.003176e-03                       |
+------------------------------------------------------------------------------+
################################################################################
#                                                                              #
# Warning: The calculation did not converge to the requested tolerance!        #
#                                                                              #
################################################################################

6

General Questions and Answers / Re: Simulate I-V Curve

« on: May 16, 2014, 02:16 »

OK, I get it! if I want to get current in a special bias, only set the Left electrode voltage and Right electrode voltage in the calculators;But if I want to get current in a series of bias,set the voltage bias in the IV Curve.

If I only want to get  get current in a special bias, first I set the voltage in in the calculators;So  where will I get the results? Also choose in analysis?
Thank you

7

General Questions and Answers / Simulate I-V Curve

« on: May 15, 2014, 13:53 »

I want to simulate the I-V at different bias, how to set electrode voltage. There are two places for voltage in calculator and I-V Curve. I don’t know which to choose. What is the difference between the two choices!