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exercises:2015_cecam_tutorial:neb [2015/08/20 14:08] – place image in the middle tmuellerexercises:2015_cecam_tutorial:neb [2015/08/20 14:50] – [Tasks] tmueller
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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>
  
 +{{ :exercises:2015_cecam_tutorial:distance_energy.jpg?direct&400 |}}
 ===== Exercise 2: Metadynamics ===== ===== Exercise 2: Metadynamics =====
  
exercises/2015_cecam_tutorial/neb.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1