CP2K Open Source Molecular Dynamics

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exercises:2018_ethz_mmm:adsorption_2018

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exercises:2018_ethz_mmm:adsorption_2018 [2018/04/13 10:33] – dpasseroneexercises:2018_ethz_mmm:adsorption_2018 [2018/04/13 14:56] – dpasserone
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 To process the cube files we are going to use the [[tools:cubecruncher | cubecruncher]] tool. It is part of CP2K and is in your exercise directory. To process the cube files we are going to use the [[tools:cubecruncher | cubecruncher]] tool. It is part of CP2K and is in your exercise directory.
 <code> <code>
-(aiida) max@qmobile:~/exercise_6$ ./cubecruncher.x -i S_M-ELECTRON_DENSITY-1_0.cube -subtract S.S.M-ELECTRON_DENSITY-1_0.cube -o tmp.cube +(aiida) max@qmobile:~/exercise_6$ ./cubecruncher.x -i S_M-ELECTRON_DENSITY-1_0.cube -subtract S.S_M-ELECTRON_DENSITY-1_0.cube -o tmp.cube 
-(aiida) max@qmobile:~/exercise_6$ ./cubecruncher.x -i tmp.cube -subtract M.S.M-ELECTRON_DENSITY-1_0.cube -o Delta_ads.cube+(aiida) max@qmobile:~/exercise_6$ ./cubecruncher.x -i tmp.cube -subtract M.S_M-ELECTRON_DENSITY-1_0.cube -o Delta_ads.cube
 </code> </code>
  
exercises/2018_ethz_mmm/adsorption_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1