GROUP THEORY SYMBOL

GTPwDatabaseUpdate

GTPwDatabaseUpdate[database]
reads a database, adds a new parameter set and stores the database.

DetailsDetails

  • The input of the new parameter set is done interactivly. The input depends on the kind of the pseudopotential. Step by step the following information will be asked.
  • 1. Name of element or compound
  • 2. Type of the pseudopotential:
  • PPCoeffpseudopotential coefficients
    EmptyCoreempty core model potential
    Heine-AbarenkovHeine-Abarenkov model potential
  • 3. Authors
  • 4. Reference
  • 5. Form of input of the parameters:
        - from the keyboard or
        - from a file
  • 6. If the parameters are read from a file, the filename is asked, otherwise the parameters have to be put in manually in accordance with the type of the pseudopotential.
  • The database has to have the extension ".parm".
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.5.

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Click for copyable input

A copy of the pseudopotential parameter set will be used for the test of GTPwDatabaseUpdate.

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Here are some example data to try the interactive input. Be careful. The application might crash, if you do not go through all the input windows step by step. Please use "string" and {list}, if asked. Use the name "GaAsNew".

In[4]:=
Click for copyable input
In[5]:=
Click for copyable input

Now check again if the new dataset is correctly installed:.

In[6]:=
Click for copyable input
In[7]:=
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