creating_inputs
Differences
This shows you the differences between two versions of the page.
| Next revision | Previous revision Last revision Both sides next revision | ||
|
creating_inputs [2016/12/05 17:28] krejcio created |
creating_inputs [2018/10/24 13:38] krejcio |
||
|---|---|---|---|
| Line 4: | Line 4: | ||
| [[http://www.fireball-dft.org]] | [[http://www.fireball-dft.org]] | ||
| - | A working executable for creation of necessary file is at: | + | Official version of //FireballTG// can write out input files now. |
| + | |||
| + | A working executable for creation of necessary input files is also at: | ||
| /storage/praha1/home/krejcio/bin_fireball_stable/fireball.x | /storage/praha1/home/krejcio/bin_fireball_stable/fireball.x | ||
| 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 26: | 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 47: | Line 49: | ||
| &OUTPUT | &OUTPUT | ||
| iwrtcdcoefs = -2 | iwrtcdcoefs = -2 | ||
| - | &END | ||
| - | ! Next part is more important for calculating fftpot.xsf, which is Hartree potential important for PP-AFM calculations with charged tip apex. | ||
| - | &MESH | ||
| - | ifixg0 = 1 ! | ||
| - | g0 = 0.0,0.0,0.0 ! do not shift the position of atoms in fftpot.xsf with respect to the answer.bas | ||
| - | Ecut = 300.0d0 ! not really necessary, but gives grid sampling approximately 100 pm. | ||
| &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 65: | 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) - 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 76: | Line 72: | ||
| cell = npy.loadtxt('input.lvs') # cell in which a sample is | cell = npy.loadtxt('input.lvs') # cell in which a sample is | ||
| mol.set_cell(cell) | mol.set_cell(cell) | ||
| - | mol.set_pbc(False) # cluster calculation, but PBC can be used as well: mol.set_cell(cell) | + | mol.set_pbc(False) # cluster calculation, but PBC can be used as well: mol.set_pbc(True) |
| mol.center() | mol.center() | ||
| xc='LDA' # other XC like PBE, RPBE, PW91, BLYP can be used, too. | xc='LDA' # other XC like PBE, RPBE, PW91, BLYP can be used, too. | ||
| Line 85: | 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 93: | 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: | ||
| + | exx_band_structure_version 1 ## for hybrid functionals only; both options 1 and 2 are working (1 takes more memory) ## | ||
| + | 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. |
| 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
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
