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--- exercises:2019_conexs_newcastle:ex1 [2019/09/11 03:02] – [Part 5: (Optional) Testing your parameters] abussy
+++ exercises:2019_conexs_newcastle:ex1 [2019/09/11 12:34] – [Part 2: Running an single-point calculation] abussy
@@ Line 137: / Line 137: @@
 or
 <code>
-./cp2k.sopt water.inp | tee water.out
+sbatch cp2k.sh
 </code>
-if you want to follow the output as it runs. When the program is finished, you will have two new files in your working directory:
+if you are logged in to the cluster and have modified the //cp2k.sh// accordingly. When the program is finished, you will have two new files in your working directory:
 <code>
 water.out
@@ Line 396: / Line 396: @@
 When the calculation is done, open the file
     *h2o-k1-1.pdos
-and compare your calculated energies to the experimental measurements reported in the attached paper. As a reminder, one 1 a.u. = 27.212 eV. Look in particular on the energy differences between the three valence states.
+and compare your calculated energies to the experimental measurements reported in the attached paper, e.g. Fig. 1. As a reminder, one 1 a.u. = 27.212 eV. Look in particular on the energy differences between the three valence states.
+{{:exercises:2019_conexs_newcastle:h2o_pes.pdf | Water PES}}
 ----
 =====Part 5: (Optional) Testing your parameters=====