Messages

1

Scripts, Tutorials and Applications / Re: Relaxation under bias

« on: August 28, 2009, 05:44 »

Dear Anders Blom,

I followed your suggestion replace the module script "CalculateOptimizedTwoProbeGeometry.py" in "lib/python2.4/site-packages".
And excute the example of "lih2li-scf_relax.py" after added the bias.
I get such error message:
[soft@localhost Geo-Bias]$ atk lih2li-scf_relax.py &
[1] 8174
[soft@localhost Geo-Bias]$ Traceback (most recent call last):
  File "lih2li-scf-bias_relax.py", line 53, in ?
    runtime_parameters = runtime_params
  File "/home/soft/atk-2008.10.0/lib/python2.4/site-packages/CalculateOptimizedTwoProbeGeometry.py", line 126, in calculateOptimizedTwoProbeGeometry
    self_consistent_calculation)
NLValueError: calculateOptimizedAtomicGeometry does not support optimization of two-probe systems with applied bias.

What change i should be to do?

Kevin

2

General Questions and Answers / Re: Is the current value resonable?

« on: March 8, 2009, 10:50 »

Dear Nordland,

I am so sorry, i did not reply you i already solved the problem following your suggestion.
I get similar result with 2.0364939171e-05A .

Thanks for your perfect support.

Kevin

3

General Questions and Answers / Re: Is the current value resonable?

« on: February 25, 2009, 01:40 »

Dear Dr. Blom,

Thanks your reply.
I enclosed the outputfile.
And the Cu atom's space was got after optimized Cu line which was 2.22A .

Thanks,
Kevin

4

General Questions and Answers / Is the current value resonable?

« on: February 24, 2009, 15:00 »

Dear everyone,

I have tried the I-V calculation of Cu wire
which i followed the Al wire example from ATK manual just replace Al element to Cu.
But i get the current value of "~e-19A".
In my knowledge the current should be "~e-6 or ~e-7 A".

I also tried to replace Cu electrode to Au,
but i get more small current value which is "~e-25A".

So i suspect that my calculation might be wrong.
What's matter is with my calculation?(input structure? parameter setting?)



I'd  be happy to get any comments about it.
Thanks in advance!

5

General Questions and Answers / Re: The problem about SCF convergence.

« on: February 8, 2009, 04:07 »

Hi Nordland,
Thanks for your reply.
These days i have tried new attempt follow your suggestion about SCF convergen for two-probe.
But i have not get way to solve such problem.

Could you give me some advice?
I attached the input file and output file.
Although the calculation is not complet from the output file,
i can not find any convergency tendency.

Thanks in advance,
Kevin

6

General Questions and Answers / The problem about SCF convergence.

« on: January 25, 2009, 09:47 »

Hi, all

Are there some artifice to enhance the SCF convergence of ATK?
Or who can provide me some documents about the SCF convergence of ATK?
It is not converged even after 300 SCF steps.
My system is consiste of
Ni electrode{with 3*3 and 4 layer(left) + 5 layer(right) surface} + Cu wire(5 atoms).

Thanks in advance,
Kevin