Messages

1

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

« on: April 14, 2009, 17:39 »

Sorry I don't know what's the mean about " a padded layer of the electrode".
The whole length of the lih2li system is 40.34A.Why you plot 140 Bohr,that is 74.2A?
Secondly, there are 4 Li atoms in the left electrode(also the right),then next is the first Li atom in the center scattering region which I call "Li(1)".
The origin is "Li(1)" I mentioned above. Is that right.
Lastly,why your picture is not symmetric?I think lih2li is a symmetric system.

2

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

« on: April 12, 2009, 15:51 »

Thank you ,Nordland.
But I have some questions.As we know ,the length of central scattering region
is 17.136A in Z axial in lih2li two probe system.You plot voltage drop from 0 to 140 Bohr(0 to 74.2 A)in the picture.What is the origin,the first Li atom in the central scattering region from the left?
Do you consider the voltage drop in the electrode in the picture?

3

General Questions and Answers / Re: Can we change some parameter setting to make convergence faster

« on: April 12, 2009, 12:50 »

Hi!I will try to change diagonal mixing parameter as you said.
Time spent in calculation of the transmission spectrum is very short compared with time spent in selfconsistent.
What I want to know is whether can we make convergence faster by change some  parameter  settings when  we perform selfconsistent.

4

General Questions and Answers / Can we change some parameter setting to make convergence faster

« on: April 10, 2009, 10:47 »

Hi
How to change some settings which  do not  impact the final result much and make the convergence faster?
I want to calculate transmission spectrum at 0v,not a high bias. The scattering region is a nanotube ,and electrode is Li.
enandter
Thank you!

5

Scripts, Tutorials and Applications / Re: Script for making data files to plot k-resolved transmission with gnuplot

« on: March 9, 2009, 10:19 »

Thank you ,I have tried it out.You are right!

6

Scripts, Tutorials and Applications / Re: Script for making data files to plot k-resolved transmission with gnuplot

« on: March 9, 2009, 05:07 »

Dear nori
 I can obtain a very beautiful 3D picture with your method,but what physics properties can we analyze from this picture.
 By the way ,how to save the picture  in my computer .I am new to gnuplot
THANK YOU!

7

Scripts, Tutorials and Applications / Re: Bulk density of states

« on: March 6, 2009, 14:35 »

Dr.Anders Blom ,
  I think you are properly right.
I didn't drag the script to "Job Manager'' this time .Insted, I run the script in Windows CMD using this command line ''atk calculate_dos.py > GaN_DOS.dat'',and it worked. All data from -5 ev to 5 ev appeared in output file GaN.dat.

  But how can we solve the problem that The output  bursts when data is too much ?( drag it to "Job Manager''  )

8

Scripts, Tutorials and Applications / Re: Bulk density of states

« on: March 6, 2009, 11:51 »

 Dear Nordland.
 thank you for your reply. There is no error .
 It didn't take a long time before 1.85eV(Si_dos),about 10 minutes ,but  1 hour later, it was still running without any result calculated.
 

9

Scripts, Tutorials and Applications / Re: Bulk density of states

« on: March 6, 2009, 08:23 »

  Hi,Nordland!
  I used your function to calculate DOS of bulk GaN  and bulk Si.
  I set the energy from -5 eV to 5eV, but I found that atk stopped running at 1.85eV for Si and 1.75 eV for GaN. 
  And the picture of Si_dos from -5eV to 1.85eV is the same with yours.

 I don't understand  your code, ???becuse I don't learn this language script before. What should I learn if
 I  want to program  my own functions  like you ?
 Thank you！

10

Scripts, Tutorials and Applications / Re: Anders Blom

« on: March 6, 2009, 04:04 »

Hey ,Anders Blom ,you are right. All your three ways worked! 
  I really appreciate your help!

11

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

« on: March 5, 2009, 13:57 »

I put example.py and projected_density_of_states.py in the same directory,and draged example.py to "Job Manager" ,then
an error appeared.

Running: C:\Program Files\QuantumWise\Virtual NanoLab 2008.10.0\atk\bin\atk.exe c:/users/yanmi/appdata/local/temp/tmppkiqut.nl
Traceback (most recent call last):
  File "c:/users/yanmi/appdata/local/temp/tmppkiqut.nl", line 2, in ?
    from projected_density_of_states import *
ImportError: No module named projected_density_of_states
Terminated Abnormally
 
I have tried sveral times ,the same. I don't know why. I wish you can help me.THANK YOU!

12

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

« on: March 5, 2009, 04:34 »

  Hi,Nordland!
  I just have installed ATK 2008.10 .Your function for calculating PDOS is very good !
  But I think you should delete "from projected_density_of_states import *
" in your lih2li example. Because there is no such module in ATK .
  Excellent job ,thank you!

13

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

« on: March 3, 2009, 14:11 »

  thanks，Norland. But it seems that your function for calculating PDOS is useless in VNL 2008.02.
  And your pdos is really ldos(local density of states).
  Pdos is partial density of states which plots for certain angular momenta on selected atoms,such as s,p,d,f.