Révision bb54197a

b/examples/dockonsurf.inp
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subm_script = cp2k.sub
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pbc_cell = (15.3822 0 0) (-7.6911 13.32138 0) (0 0 26.93789)
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special_atoms = (Fe1 Fe) (Fe2 Fe) (O1 O)
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potcar_dir = /home/cmarti/potcars
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[Isolated]                              # mandatory if isolated


  		





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isol_inp_file = tests/cp2k.inp          # mandatory if isolated


  		





  ......




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[Screening]                             # mandatory if screening


  		





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screen_inp_file = tests/screen.inp      # mandatory if screening


  		





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surf_file = tests/hematite.xyz          # mandatory if screening


  		





  
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use_molec_file = False


  		





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select_magns = energy MOI


  		





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confs_per_magn = 2


  		





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sites = 130 (103 112 118)               # mandatory if screening


  		





  ......




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h_acceptor = O1


  		





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min_coll_height = 7.0


  		





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collision_threshold = 1.2


  		





  
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exclude_ads_ctr = False


  		





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max_structures = 500


  		





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[Refinement]                            # mandatory if refinement


  		












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