creating_inputs
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creating_inputs [2017/01/26 14:53] krejcio |
creating_inputs [2018/10/24 13:38] 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 * | ||
| 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 your __control.in__ file. | into your __control.in__ file. | ||
| 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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