Messages

241

General Questions and Answers / Re: how to make rectangular nanowire?

« on: March 21, 2011, 07:22 »

Dear Sir,
    I have tried to run the script silicon_wire.py in atk version 11.2 but it gives the following error

Traceback (most recent call last):
  File "/tmp/1669493090142845.py", line 415, in <module>
    vacuum_level=-7.67047*eV,
  File "./zipdir/NL/Calculators/HuckelCalculator/Parameters/HuckelBasisParameters.py", line 70, in __init__
  File "./zipdir/NL/Calculators/HuckelCalculator/Parameters/HuckelBasisParameters.py", line 255, in checkOnsiteHartreeShift
NL.ComputerScienceUtilities.Exceptions.NLValueError: The parameter, onsite_hartree_shift, must be an energy - e.g. 2.0*Units.Ry
NanoLanguageScript execution failure

Regards
Ramkrishna

242

General Questions and Answers / Re: how to make rectangular nanowire?

« on: March 20, 2011, 19:08 »

Dear Sir,
     I have done as per your previous suggestion but I still get very low band gap (almost zero). Please see the following file and FIG 2 of this given link of a journal paper http://prb.aps.org/abstract/PRB/v76/i15/e155435.

Regards
Ramkrishna

243

General Questions and Answers / Re: how to make rectangular nanowire?

« on: March 16, 2011, 07:23 »

Dear Sir,
   I have made a hydrogen passivated rectangular Silicon nanowire along (100) with surface energy 0.1  and radius 1.5nm. Attached please find the file.
After running using Extended Huckel method, I find the direct band gap very close to zero. [Direct Band gap          0.0023 eV at [0.0000, 0.0000,0.4114] ]. However we know from theory that the direct band gap should be of the order of 3-4 eV .

Please let me know if there is any mistake in my model.

Regards
Ramkrishna

244

General Questions and Answers / Re: how to make rectangular nanowire?

« on: March 15, 2011, 16:41 »

Dear Sir,
     Thank you for your valuable reply .

Regards
Ramkrishna

245

General Questions and Answers / Re: how to make rectangular nanowire?

« on: March 15, 2011, 15:55 »

Dear Sir,
      To get 2X2 nm^2 should we have to double the radius only or change has to be made in surface energy also?

Regards
Ramkrishna

246

General Questions and Answers / Re: how to make rectangular nanowire?

« on: March 15, 2011, 15:34 »

Dear Sir,
     Can you please let me know the procedure of making a 1X1 nm^2 Si wire ? Eagerly waiting for your answer.

Regards
Ramkrishna

247

General Questions and Answers / Re: how to make rectangular nanowire?

« on: March 15, 2011, 15:13 »

Dear Sir,
     Thank you for your valuable answers but how can I specify the dimension of the rectangular nanowire in this procedure?

Regards
Ramkrishna

248

General Questions and Answers / Re: how to make rectangular nanowire?

« on: March 15, 2011, 13:45 »

Dear Sir,
   Please let me know the answers to the above questions.

Thanking you,
Ramkrishna

249

Scripts, Tutorials and Applications / Re: custom analyzer script for calculating the band gap of a band structure

« on: March 15, 2011, 12:24 »

Dear Sir,
   Thank you for your reply .

Regards
Ramkrishna

250

Scripts, Tutorials and Applications / Re: custom analyzer script for calculating the band gap of a band structure

« on: March 15, 2011, 09:17 »

Dear Sir,
    When I am running this script by the above procedure for that given files , I  am getting the following error.


Traceback (most recent call last):
  File "./zipdir/NL/GUI/Core/Runner.py", line 230, in run
  File "<string>", line 129, in analyzer
AttributeError: 'Bandstructure' object has no attribute 'spins'

Can you please clarify this error and please tell me how to overcome this problem??

Thanking you,
Ramkrishna

251

General Questions and Answers / how to make parrallization in Quantumwise

« on: March 12, 2011, 07:16 »

how to make parrallization in Quantumwise with a CPU containing eight processors ??
Please suggest the key points of how to do this .

252

General Questions and Answers / Re: how to make rectangular nanowire?

« on: March 12, 2011, 06:25 »

Dear Prof Stokbro,
Please let me know how is the surface energy in nanowire window related to the length , cross sectional area ?  In the nanowire Wulff constructor window, how the radius slot is affecting the length and breadth ? how can I specify the dimension of the rectangular nanowire?

thanking you,

Ramkrishna

253

General Questions and Answers / how to make rectangular nanowire?

« on: March 10, 2011, 13:13 »

I want to make rectangular Silicon nanowires (SiNW) having 10 nm length and 2X3 nm^2 cross-sectional area along <100> direction. Can anyone help me  to make such a system??