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creating_inputs [2017/02/10 15:23]
krejcio
creating_inputs [2018/10/24 13:38] (current)
krejcio
Line 92: Line 92:
 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.
  
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 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.1486736586.txt.gz · Last modified: 2017/02/10 15:23 (external edit)