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creating_inputs [2017/01/26 14:53] krejcio |
creating_inputs [2017/01/26 14:54] krejcio |
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[[http://wiki.fysik.dtu.dk/gpaw/]] | [[http://wiki.fysik.dtu.dk/gpaw/]] | ||
- | Even though the //GPAW// is mainly used for representing the wave-function on a grid it can work in LCAO mode as well. For the purpose of making inputs for the PP-STM calculations the LCAO mode is necessary. Both - default or double-zeta (basis='dzp'; for more information look at the //GPAW// web page http://wiki.fysik.dtu.dk/gpaw/) - basis sets can be used. The PP-STM code reads the stored *.gpw binary produced by the //GPAW//calculations. Here is an example of some //GPAW// script for the calculations of the input: | + | Even though the //GPAW// is mainly used for representing the wave-function on a grid it can work in LCAO mode as well. For the purpose of making inputs for the PP-STM calculations the LCAO mode is necessary. Both - default or double-zeta (basis='dzp'; for more information look at the //GPAW// web page http://wiki.fysik.dtu.dk/gpaw/) - basis sets can be used. The PP-STM code reads the stored *.gpw binary produced by the //GPAW// calculations. Here is an example of some //GPAW// script for the calculations of the input: |
from ase import * | from ase import * |