Messages

16

General Questions and Answers / Re: How to setup verbosity_level in ATK11.2?

« on: April 20, 2011, 13:51 »

Thanks！

17

General Questions and Answers / Why the color bar is always red?

« on: April 20, 2011, 08:39 »

I calculated the voltage drop according to the example, and I can get the voltage drop image, but the  color bar is always red. I deem that the color bar is rainbow. Where is my errors?

18

General Questions and Answers / Re: How to setup verbosity_level in ATK11.2?

« on: April 19, 2011, 07:03 »

Thank you very much!
However, I still have some other questions about calculated current-voltage curves while use ATK 11.2.
1. How to print the current in output file?
2. I only calculated the bias site by site in ATK11.2, this will waste a lot of time. How to introduce former nc file to save time?(I feel ATK2008.10 is excellent in this filed)

19

General Questions and Answers / How to setup verbosity_level in ATK11.2?

« on: April 18, 2011, 16:11 »

In ATK 11.2, the output file is too large, and can I setup the verbosity_level to reduce the output file?  Who can tell me how to setup verbosity_level in ATK11.2?
（It is very easy to setup verbosity_level in ATK2008.10）

20

General Questions and Answers / Re: some questions about calculation of MPSH

« on: April 18, 2011, 02:47 »

Thanks！

21

General Questions and Answers / Re: Why "numpy.ndarray" object has no attribute 'inUnitsOf'

« on: March 4, 2011, 14:07 »

It's ok now, thank you very much!

22

General Questions and Answers / Re: Why "numpy.ndarray" object has no attribute 'inUnitsOf'

« on: March 4, 2011, 11:26 »

I have completed the calculations, but there is no data in output file,why?

23

General Questions and Answers / Re: Why "numpy.ndarray" object has no attribute 'inUnitsOf'

« on: March 4, 2011, 08:39 »

My script is that:

######################################################################                   
# Calculate physical properties                                                           
######################################################################                   
from numpy import arange                                                                 
import numpy                                                                             
transmission_spectrum = calculateTransmissionSpectrum(                                   
    self_consistent_calculation = scf,                                                   
    energies = numpy.arange(-2.0, 2.0+0.001, 0.01)*electronVolt,                         
    brillouin_zone_integration_parameters = brillouinZoneIntegrationParameters((1, 1)),   
    green_function_infinitesimal = 1.0e-5*electronVolt                                   
)                                                                                         
                                                                                         
energies = transmission_spectrum.energies()                                               
coefficients = transmission_spectrum.coefficients()                                       
print 'Energy (eV)     Transmission'                                                     
print '-----------------------------------'                                               
for i in range(len(energies)):                                                           
    print "%g\t%g" % ( energies.inUnitsOf(eV),coefficients )                             

24

General Questions and Answers / Why "numpy.ndarray" object has no attribute 'inUnitsOf'

« on: March 4, 2011, 08:37 »

Hello,everyone!
     I meet a probem when i plan to improve the accuracy of transimssion coefficient .
the error is that

25

Scripts, Tutorials and Applications / Re: Is the materials metalic when the bottom of conduct band cross with Fermi level?

« on: October 2, 2010, 06:29 »

Thank you help！

26

Scripts, Tutorials and Applications / Is the materials metalic when the bottom of conduct band cross with Fermi level?

« on: September 30, 2010, 22:04 »

Is the materials metalic when the bottom of conduct band cross with Fermi level?
The energy gap still exist!

27

Scripts, Tutorials and Applications / What is long range magnetic order?

« on: September 24, 2010, 08:25 »

Hello everyone!
What is long range magnetic order?
Is there any long range magnetic order along the junction when we consider spin polarization?

28

General Questions and Answers / Re: DOS for bulk

« on: June 25, 2010, 04:40 »

the script is download from there, I only modify the filename.nc.

I can obtain the result in windows system.

29

General Questions and Answers / Re: How can I calculate density of states (DOS) for a bulk system?

« on: June 25, 2010, 04:36 »

Thanks!
 
    How to do a Gaussian broadening? whether delete the "#" in front of Gaussian broadening?

30

General Questions and Answers / Re: How can I calculate density of states (DOS) for a bulk system?

« on: June 24, 2010, 07:31 »

Thanks!

   These topic are very useful for me, but there still some problems ask for help

   1、I can run the script and obtain the PNG file in windos system, but can' t run in Linux system. while running in Linux there is nothing result. why?(My Linux system is CentOS5.2.)

   2、The calculated DOS including too small data(the peak is too sharp), how can I get more precise.