GROUP THEORY SYMBOL

GTStrucExport

GTStrucExport[structural information,file]
exports structural information from a GTPack database into a file for use in SimPack.

DetailsDetails

  • SimPack is a collection of simulation codes containing also methods for electronic structure calculations. Structural information will be exported in a form, which can be used directly in the input files of SimPack.

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Click for copyable input

Set the directory for the databases:

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Retrieve the structural parameters for ZnS from
the database.

In[3]:=
Click for copyable input

Export the structure to a file:

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

Export the structure with the ideal c/a ratio

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