CP2K Open Source Molecular Dynamics

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exercises:2019_conexs_newcastle:ex3 [2019/09/10 14:50] – [MgO] abussyexercises:2019_conexs_newcastle:ex3 [2019/09/10 16:43] – [MgO] abussy
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 Do not forget to put in your work directory the files ''GTH_POTENTIALS'' and ''GTH_BASIS_SETS'', which contain the parameters for the pseudopotentials and basis sets used in the calculations. Do not forget to put in your work directory the files ''GTH_POTENTIALS'' and ''GTH_BASIS_SETS'', which contain the parameters for the pseudopotentials and basis sets used in the calculations.
  
-To run the calculation, type in your terminal:+To run the calculation follow the instructions on the page [[exercises:2019_conexs_newcastle:ex0|Connecting to the HPC cluster]].
  
-<code> 
-./cp2k.sopt -i MgO_opt.inp -o MgO_opt.out &  
-</code>  
  
 After the calculation is finished, you can check the files created in your directory. First open the output file ''MgO_opt.out'' and search for the following banner:  After the calculation is finished, you can check the files created in your directory. First open the output file ''MgO_opt.out'' and search for the following banner: 
exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1