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--- exercises:2019_conexs_newcastle:ex1 [2019/09/10 14:08] – [Part 1: Basic input] abussy
+++ exercises:2019_conexs_newcastle:ex1 [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ 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 ones reported in the article. 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=====
@@ Line 411: / Line 413: @@
 </code>
 (choose one of the suggested in the brackets). The suggestions are given from less accurate to more accurate. When you feel comfortable, feel free to experiment with other keywords!   Note that using e.g. a larger basis set will make the calculation take longer, so you might want to do something else in the mean time.