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.. module:: ase.calculators.demonnano
==========
deMon-Nano
==========
deMon-Nano_ is a density-functional based tight-binding (DFTB) code using atom centered orbitals. This
interface makes it possible to use deMon-Nano_ as a calculator in ASE.
You need Slater-Koster files for the combination of
atom types of your system. These can be obtained at dftb.org_.
.. _deMon-Nano: http://demon-nano.ups-tlse.fr/
.. _dftb.org: http://www.dftb.org/
Environment variables
=====================
Set environment variables in your configuration file (what is the directory
for the Slater-Koster files and what is the name of the executable):
- bash::
$ DEMONNANO_BASIS_PATH="/path/to/basis/" (an example)
$ ASE_DEMONNANO_COMMAND="/path/to/bin/deMon.username.x (an example)
deMon-Nano Calculator (a FileIOCalculator)
==========================================
.. autoclass:: DemonNano
Example: Geometry Optimization with ASE
=======================================
.. literalinclude:: demonnano_ex1_relax.py
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