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creating_inputs [2017/02/10 15:23] krejcio |
creating_inputs [2018/10/24 13:38] krejcio |
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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 1 ## 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. |