creating_inputs
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creating_inputs [2016/12/29 16:40] krejcio |
creating_inputs [2018/10/24 13:38] 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: | ||
| Line 10: | Line 10: | ||
| Input files can computed with McWEDA functional as well as with computing XC on a grid. Cluster systems as well as systems with Periodic Boundary Conditions (PBC) can be computed. | Input files can computed with McWEDA functional as well as with computing XC on a grid. Cluster systems as well as systems with Periodic Boundary Conditions (PBC) can be computed. | ||
| - | A fireball.in file for calculations with McWEDA: | + | A __fireball.in__ file for calculations with McWEDA: |
| &OPTION | &OPTION | ||
| Line 28: | Line 28: | ||
| &END | &END | ||
| - | A fireball.in file for calculations with XC on a grid computations: | + | A __fireball.in__ file for calculations with XC on a grid computations: |
| &OPTION | &OPTION | ||
| Line 51: | Line 51: | ||
| &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 | ||
| Line 61: | Line 61: | ||
| [[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 * | ||
| Line 81: | Line 81: | ||
| 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__' |
| Line 89: | Line 89: | ||
| 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; both options 1 and 2 are working (1 takes more memory) ## |
| - | into control.in | + | into your __control.in__ file. |
| The calculations produces: __KS_eigenvectors.band_1.kpt_1.out__ for spin-restricted calculations or __KS_eigenvectors_dn.band_1.kpt_1.out__ & __KS_eigenvectors_up.band_1.kpt_1.out__ in the case of spin-polarized calculations. | The calculations produces: __KS_eigenvectors.band_1.kpt_1.out__ for spin-restricted calculations or __KS_eigenvectors_dn.band_1.kpt_1.out__ & __KS_eigenvectors_up.band_1.kpt_1.out__ in the case of spin-polarized calculations. | ||
| Line 99: | Line 99: | ||
| Note: For cluster calculations Mathematica scripts have to be used for creating PP-STM inputs. | Note: For cluster calculations Mathematica scripts have to be used for creating PP-STM inputs. | ||
| + | == CP2k == | ||
| + | [[http://www.cp2k.org/]] | ||
| + | into your input file __YOUR_INPUT_FILE.inp__ into FORCE_EVAL → DFT → PRINT section add: | ||
| + | |||
| + | &MO ON | ||
| + | EIGVECS | ||
| + | CARTESIAN | ||
| + | FILENAME cartesian-mos | ||
| + | &EACH | ||
| + | QS_SCF 0 | ||
| + | &END EACH | ||
| + | &END MO | ||
| + | |||
| + | Examples of input (and output) files can be found in the code in __examples/__ __4N-coronene/__ __CuPc/__ and __TOAT/__ . | ||
| + | |||
| + | Note: CP2K reading procedure was mainly written by Ole Schütt, those days working at EMPA, Switzerland. | ||
creating_inputs.txt · Last modified: 2021/09/30 13:06 by krejcio
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