CP2K Open Source Molecular Dynamics

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exercises:2015_pitt:gga [2015/02/27 08:40] – [Required Files] vondeleexercises:2015_pitt:gga [2015/02/27 08:48] – [3. Task: relative stabilities] vondele
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 In order to compute the relative stability of mode1 and mode2, both configurations need to be geometry optimized.  In order to compute the relative stability of mode1 and mode2, both configurations need to be geometry optimized. 
  
-To do so, turn of the generation of cubes (''&E_DENSITY_CUBE OFF'') in mode1.inp, change to ''RUN_TYPE GEO_OPT'' and adjust the project name. Create and run a similar input file for mode2.+To do so, turn off the generation of cubes (''&E_DENSITY_CUBE OFF'') in mode1.inp, change to ''RUN_TYPE GEO_OPT'' and adjust the project name. Create and run a similar input file for mode2.
  
 input topics: input topics:
exercises/2015_pitt/gga.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1