Transmission projection

[rebeda]

Dear Sir,
Following the script files given in the link : https://quantumwise.com/documents/tutorials/latest/LowLevelEntities/index.html/chap.transmissionprojection.html

I performed transmission projection calculation for my system using ATK Vnl 2015.1 . But I have encountered some problems while executing the mpsh.py file. Given below:-

+------------------------------------------------------------------------------+

Timing:                          Total     Per Step       

--------------------------------------------------------------------------------

File IO, nlread         :      28.17 s      14.09 s      49.90|=============|
Loading Modules + MPI   :       3.99 s       3.99 s       7.06|=|
--------------------------------------------------------------------------------
Total                   :      56.47 s
eigen energy  123 -3.96173022816 eV
Traceback (most recent call last):
  File "mpsh.py", line 65, in <module>
   
  File "A:\Softwares\vnl\projection\3co\utilities.py", line 79, in vectorToGrid
    vectorBoundaryConditions(boundary_conditions),
NameError: global name 'vectorBoundaryConditions' is not defined


I have attached the related python files which I created for my system {AuNW(111)-Co3(dpa)4(SCN)2-AuNW(111)}.

Will you please help me 

Regards,
Rebeda

[Petr Khomyakov]

We have an updated version of that tutorial in our docs, see https://docs.quantumwise.com/tutorials/low_level_entities/low_level_entities.html. It was designed for 2016.0, but you may give it try with 2015.1 to see if that resolves the issue.

In general, please use our newer documentation at https://docs.quantumwise.com/.

[rebeda]

Dear Petr,

Thank you so much for your help. it indeed worked!!!!!!!!!!

But I am facing some technical problems in analyzing the + - isovalue  in the viewer. I faced the same problem while viewing the eigenstates  calculated using the updated ATK vnl versions. (may be due to big file )

Can you please help me ...

Regards,
Rebeda

[Petr Khomyakov]

It is hard to say anything about it since you have not described what is this technical issue.

[rebeda]

Hi Petr,
  I have calculated  "mpsh.nc" file  following the updated link you have suggested. But, I could not get "+-isovalue" while analyzing the nc file in viewer located under -
 vnl>>viewer>>scene properties>>isosurfaces.

 I am not able to tick the "+- isovalue" dialogue box in the  "scene properties" panel.

Regards,
Rebeda

[Petr Khomyakov]

Could you send the issue description together with your python scripts and the mpsh.nc file to support@quantumwise.com?

[Petr Khomyakov]

For your information, this issue is related to a bug in the VNL-2015.1 version, as well as in the newer versions of the VNL, and it will be fixed.

[rebeda]

Thank you Petr 

When will the new version be released ? How long do I have to wait???

Thank you,
Rebeda

[Petr Khomyakov]

The only thing I can say is that it will be next year.