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exercises:2015_cecam_tutorial:neb [2015/08/20 14:08] – place image in the middle tmuellerexercises:2015_cecam_tutorial:neb [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 Problem: compute activation barrier for the last step (6 to 7) of the cyclodehydrogenation reaction CHP@Cu(111) -> TBC Problem: compute activation barrier for the last step (6 to 7) of the cyclodehydrogenation reaction CHP@Cu(111) -> TBC
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   * Original author: Carlo Pignedoli   * Original author: Carlo Pignedoli
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 <note important>''[[inp>FORCE_EVAL/DFT/SCF#SCF_GUESS|SCF_GUESS RESTART]]''  in combination with  ''[[inp>FORCE_EVAL/DFT/QS#EXTRAPOLATION|EXTRAPOLATION USE_GUESS]]'' has to be declared in the ''[[inp>FORCE_EVAL/DFT]]'' section to allow for an efficient guess of the wavefunctions at each step of  the BAND optimization.</note> <note important>''[[inp>FORCE_EVAL/DFT/SCF#SCF_GUESS|SCF_GUESS RESTART]]''  in combination with  ''[[inp>FORCE_EVAL/DFT/QS#EXTRAPOLATION|EXTRAPOLATION USE_GUESS]]'' has to be declared in the ''[[inp>FORCE_EVAL/DFT]]'' section to allow for an efficient guess of the wavefunctions at each step of  the BAND optimization.</note>
  
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 ===== Exercise 2: Metadynamics ===== ===== Exercise 2: Metadynamics =====
  
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 We perform a metadynamics simulation with two collective variables: the sum of C-H distances (CV1) and the  H-H distance (CV2). We perform a metadynamics simulation with two collective variables: the sum of C-H distances (CV1) and the  H-H distance (CV2).
 Walls have to be introduced to limit the range of variability of the two CVs. Walls have to be introduced to limit the range of variability of the two CVs.
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 To define the collective variables introduce a ''[[inp>FORCE_EVAL/SUBSYS/COLVAR|COLVAR]]'' card in the ''[[inp>FORCE_EVAL/SUBSYS|SUBSYS]]'' section of the first ''[[inp>FORCE_EVAL]]'': To define the collective variables introduce a ''[[inp>FORCE_EVAL/SUBSYS/COLVAR|COLVAR]]'' card in the ''[[inp>FORCE_EVAL/SUBSYS|SUBSYS]]'' section of the first ''[[inp>FORCE_EVAL]]'':
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