CP2K Open Source Molecular Dynamics

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exercises:2019_conexs_newcastle:ex3 [2019/09/10 14:26] – [MgS] abussyexercises:2019_conexs_newcastle:ex3 [2019/09/10 14:50] – [MgO] abussy
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 cp2k prints out the coordinates for each step of the calculation (they are indicated in the file by the index i, right below the number of atoms), so in order to use the optimized geometry in the following calculations, you should use the positions corresponding to the last iteration. cp2k prints out the coordinates for each step of the calculation (they are indicated in the file by the index i, right below the number of atoms), so in order to use the optimized geometry in the following calculations, you should use the positions corresponding to the last iteration.
  
-It is also important to check for warnings in your output file. In the end of the output file you can find the following banner:+It is also important to check for warnings in your output file. In the end of the file you can find the following banner:
  
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exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1