Calculate the band structure of a bulk crystal – VIDEO

Calculate the band structure of a bulk crystal



In this basic tutorial, you will learn to use Virtual NanoLab for calculating the band structure and some other properties of a crystal. The tutorial does not discuss the science of such a calculation much; the purpose of the tutorial is to show how to operate VNL, specifically how to set up calculations and visualize the results.

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Video Keyword – quantum espresso
Video Title – Calculate the band structure of a bulk crystal
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8 thoughts on “Calculate the band structure of a bulk crystal – VIDEO”

  1. An interface does not really have a band structure since it's not a periodic material. Well, it's periodic in the interface plane, but usually for an interface like that you are really interested in other properties than the traditional band structure, and those properties can be studied with ATK. See for instance our tutorial on the interface between Ni and graphene (PRB 85, 165442 (2012)) and also the Ni|graphene|Ni study in PRB 85, 184426 (2012).

  2. Hello nanna,

    I have installed the trial version of the software and did the same as you have described in this video but when I click on "run queue" in the job manager it gives me the following error
    +—————————————————————————-+
    | NanoLanguageScript execution started                                         |
    +—————————————————————————-+
    Traceback (most recent call last):
      File "<string>", line 1, in <module>
      File ".zipdirNanoLanguage.py", line 75, in <module>
      File ".zipdirNLCalculatorsHuckelCalculatorHuckelCalculator.py", line 17, in <module>
      File ".zipdirNLAnalysisHTSTEvent.py", line 12, in <module>
      File ".zipdirNLDynamicsSaddleOptimizationPrefactor.py", line 2, in <module>
      File ".buildlibsite-packagesscipylinalg__init__.py", line 148, in <module>
      File ".buildlibsite-packagesscipylinalgbasic.py", line 17, in <module>
    ImportError: DLL load failed: The specified module could not be found.
    Traceback (most recent call last):
      File "c:userssonyappdatalocaltemp5815047682141105.py", line 3, in <module>
        from NanoLanguage import *
      File ".zipdirNanoLanguage.py", line 75, in <module>
      File ".zipdirNLCalculatorsHuckelCalculatorHuckelCalculator.py", line 17, in <module>
      File ".zipdirNLAnalysisHTSTEvent.py", line 12, in <module>
      File ".zipdirNLDynamicsSaddleOptimizationPrefactor.py", line 2, in <module>
      File ".buildlibsite-packagesscipylinalg__init__.py", line 148, in <module>
      File ".buildlibsite-packagesscipylinalgbasic.py", line 17, in <module>
    ImportError: DLL load failed: The specified module could not be found.
    +—————————————————————————-+
    | NanoLanguageScript execution finished                                        |
    +—————————————————————————-+

    in fact in every video of your's whatever you have done, even if i try to do exactly the same then I get this error at this stage. I wanted to know that is there any startup configuration that I should take care of or I have to include the libraries etc before getting started.

    PLEASE HELP

  3. I tried building a ternary Semiconductor (ZnGa2Te4) using Crystal builder but I did not get the exact number of atoms in the unit cell of crystal structure of the ternary compound as given in the paper . i got a conventional unit cell containing 14 atoms while the unit cell in the paper contains 25 atoms.please help

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