how to make rectangular nanowire?

[Nordland]

There is a list of errors in your script.

• First of all your structure is wrong. You have passivated the system in the C-axis. These should be removed.
• The parameters you have choosen, seems a bit random. The only thing you should set for this system, is the basis set and the number of k-points in Z to something bigger than 1 or so.
• The parameters for your analysis is also a poor choice if you want to see a nice bandstructure with a good bandgap

I have allowed myself to correct all the errors in the script. Try running it and see if your results is not much closer to the article.

[ramkrishna]

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

[Nordland]

Sorry.

I was using a different version. I have updated the script above.

[ramkrishna]

Dear Sir,
         The file, which you have given, is still giving very very low band gap , 

Direct Band gap          0.0082 eV at [0.0000, 0.0000,0.2855]   .

Regards
Ramkrishna

[ramkrishna]

Dear Sir,
       I am waiting for your valuable answer. Please help me to overcome this problem.

Regards
Ramkrishna

[Anders Blom]

It may be easier to just cleave the structure, then make a rectangular surface lattice (for 100 and 110 it's already rectangular), then make a supercell in the XY plane to fit your required size. It may be necessary to cut out the wire from a slightly larger supercell, in that case use the select tool to select the atoms you want keep, the hit Ctrl+I to invert the selection and finally delete the extra atoms now selected.

[Umberto Martinez]

what do you mean with "different dimensions"?
there is a cluster radius parameter in the plugin.

if you mean different dimension of the sides of the square section you will have to use the selection tools and directly delete the selected atoms.