Messages

16

General Questions and Answers / Re: Custom Analyzer

« on: December 18, 2012, 11:02 »

Hi,

It would be perfect if it is possible to have up, down and sum and to export the data. Plotting simultaneously can be done later since it needs more work.

Look forward to receiving your post,

Thanks for your help,

17

General Questions and Answers / Re: AttributeError: 'NoneType' object has no attribute 'electrodeVoltages'

« on: December 17, 2012, 14:24 »

Thanks for your quick reply,

By the way, was it possible to take a look at the question regarding the spin dependent custom analyzer and differential conductance in

http://quantumwise.com/forum/index.php?topic=2107.0 ?

Thanks,
 

18

General Questions and Answers / Re: AttributeError: 'NoneType' object has no attribute 'electrodeVoltages'

« on: December 17, 2012, 09:34 »

Hi,

This means your "conf" is a configuration without a calculator attached.

Without calculator how is possible to get NetCDF file? I have already obtained NetCDF files.

Perhaps the NetCDF file you read from contains several configurations, and it picks the wrong one in the "nlread" statement.

I have just re-checked the NetCDF files. Each one contains only "Device configuration" with object ID "gID000".

19

General Questions and Answers / AttributeError: 'NoneType' object has no attribute 'electrodeVoltages'

« on: December 15, 2012, 23:19 »

Hi,

When I have used the script "I-V curve and voltage drop" under the "Mini-tutorials" I have encountered the following error:

 Traceback (most recent call last):
  File "I-V_Analysis.py", line 16, in <module>
biases = [float(conf.calculator().electrodeVoltages()[0]-conf.calculator().electrodeVoltages()[1]) for conf in configurations] 
AttributeError: 'NoneType' object has no attribute 'electrodeVoltages'


Thanks for your help,

20

General Questions and Answers / Re: Custom Analyzer

« on: December 14, 2012, 16:18 »

and what about spin dependent differential conductance using analyzer?

Thanks,

21

General Questions and Answers / Custom Analyzer

« on: December 14, 2012, 14:51 »

Hi,

Using the Custom Analyzer, I am not able to get spin dependent conductance and I-V curve. Upon dropping the nc file into the Analyzer one can get only spin independent curves. How is possible to obtain spin dependent curves?

Thanks,

22

General Questions and Answers / Re: construction of thin film

« on: October 1, 2012, 23:00 »

Hi,

For instance how can we construct ZnO (hexagonal) thin film on Si(111)?

Thanks,

23

General Questions and Answers / MGGA gives error: "Diagonalization did not converge" and "mathutils.cpp:1086"

« on: September 28, 2012, 23:44 »

Hi,

Currently I am studying on ZnO sheet, through atk 12.2, the latest version. I have chosen MGGA in order to analyze the band structure. But it  gives the following error:   

Calculating Eigenvalues    :
** Back Engine Exception : Diagonalization did not converge
** Location of Exception : mathutils.cpp:1086

This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information

I wonder what the problem is...
Thanks for your help,

24

General Questions and Answers / Re: vnl_exec: Fatal IO error: client killed

« on: July 21, 2012, 16:33 »

Hi,

I have just found that this problem is related to the "free space". Upon deleting some items, it works!

Have a good study,

25

General Questions and Answers / vnl_exec: Fatal IO error: client killed

« on: July 21, 2012, 16:08 »

Hi,

I have encountered the error

vnl_exec: Fatal IO error: client killed

when I try to open the vnl using terminal window, what can be the reason?

Thanks for your help,

26

General Questions and Answers / Re: Charge density around the Fermi energy?

« on: January 1, 2012, 00:36 »

Many thanks for your reply...

Happy new year with best wishes...

27

General Questions and Answers / Re: Charge density around the Fermi energy?

« on: December 28, 2011, 00:39 »

Hi Dr. Blom,

Sorry for inconvenience. Upon running the code, I get the following error:

 Traceback (most recent call last):
  File "file.py", line 33, in <module>
    nlsave('file.nc',LDOS_diff,object_id="LDOS-diff")
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 161, in nlsave
  File "./zipdir/NL/Analysis/LocalDeviceDensityOfStates.py", line 255, in _nlsave
AttributeError: 'LocalDeviceDensityOfStates' object has no attribute '_LocalDeviceDensityOfStates__contributions'

28

General Questions and Answers / Re: Charge density around the Fermi energy?

« on: December 27, 2011, 23:43 »

Dr. Blom,

Ohh! Actually, I have thought that we must define an argument like "toArray" in 11.2.3. You know in order to get LDOS difference in 2008.10, we should introduce this argument. 

Thanks,

29

General Questions and Answers / Re: Charge density around the Fermi energy?

« on: December 27, 2011, 23:33 »

Dr. Blom,

By LDOS difference what I mean is to get LDOS_up - LDOS_down

30

General Questions and Answers / Re: Charge density around the Fermi energy?

« on: December 27, 2011, 13:50 »

Thanks for your answers,

This is what I want. One more thing:  In order to get the the LDOS difference for spin up and down, I have used "toArray()" in ATK 11.2.3 but it gives  an error:

'LocalDeviceDensityOfStates' object has no attribute 'toArray'

In the reference manual there is such an argument,

what is the reason of that?

Thanks,