Differences

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--- exercises:2019_conexs_newcastle:ex3 [2019/09/10 14:26] – [MgS] abussy
+++ exercises:2019_conexs_newcastle:ex3 [2019/09/10 16:43] – [MgO] abussy
@@ Line 103: / Line 103: @@
 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:
@@ Line 121: / Line 118: @@
 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:
 <code>