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exercises:2015_cecam_tutorial:neb [2015/08/20 14:12] – [Nanostructures and adsorption on metallic surfaces] tmuellerexercises:2015_cecam_tutorial:neb [2015/08/20 14:51] – [Part 2] tmueller
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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 =====
  
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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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 +{{ :exercises:2015_cecam_tutorial:distances.jpg?direct&400 |}}
  
 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]]'':
exercises/2015_cecam_tutorial/neb.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1