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creating_inputs [2016/12/29 17:06] krejcio |
creating_inputs [2017/02/10 15:23] krejcio |
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[[http://www.fireball-dft.org]] | [[http://www.fireball-dft.org]] | ||
- | Official version of FireballTG can write out input files now. | + | Official version of //FireballTG// can write out input files now. |
A working executable for creation of necessary input files is also at: | A working executable for creation of necessary input files is also at: | ||
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&END | &END | ||
- | In case of PBC calculations __phik_0001_s.dat__, __phik_0001_py.dat__, ... files are produced by the Fireball. In case of cluster calculations __phik_s.dat__, __phik_py.dat__, ... are outputs of the Fireball calculations. They serve as inputs for the PP-STM calculations. Inside they look like: | + | In case of PBC calculations __phik_0001_s.dat__, __phik_0001_py.dat__, ... files are produced by the Fireball. In case of cluster calculations __phik_s.dat__, __phik_py.dat__, ... are outputs of the //Fireball// calculations. They serve as inputs for the PP-STM calculations. Inside they look like: |
38 280 -5.37896401 Number of atoms Number of states (Molecular orbitals) The Fermi Level | 38 280 -5.37896401 Number of atoms Number of states (Molecular orbitals) The Fermi Level | ||
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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 * | ||
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calc.write('out_LCAO_'+xc+'.gpw',mode='all') # saves the calculation into binary 'out_LCAO_LDA.gpw' file | calc.write('out_LCAO_'+xc+'.gpw',mode='all') # saves the calculation into binary 'out_LCAO_LDA.gpw' file | ||
- | The results of the GPAW calculations is stored in binary file '__out_LCAO_LDA.gpw__' | + | The results of the //GPAW// calculations is stored in binary file '__out_LCAO_LDA.gpw__' |
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Works for PBC calculations, just add: | Works for PBC calculations, just add: | ||
output eigenvectors | output eigenvectors | ||
- | output band 0 0 0 0.5 0.5 0.0 3 G K | + | output band 0 0 0 0.5 0.5 0.0 2 G K |
into __control.in__. | into __control.in__. | ||
In the case of hybrid functionals (B3LYP, PBE0, HSE) add also: | In the case of hybrid functionals (B3LYP, PBE0, HSE) add also: | ||
- | exx_band_structure_version 2 ## for hybrid functionals only ## | + | exx_band_structure_version 1 ## for hybrid functionals only ## |
into your __control.in__ file. | into your __control.in__ file. | ||