exercises:2019_conexs_newcastle:ex1
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exercises:2019_conexs_newcastle:ex1 [2019/09/10 12:59] – [Part 4: Computing PDOS] abussy | exercises:2019_conexs_newcastle:ex1 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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&END COORD | &END COORD | ||
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- | sets up our simulation cell and atomic coordinates respectively. In the &KIND sections, | + | sets up our simulation cell and atomic coordinates respectively. By default, CP2K will run your calculations with periodic boundary conditions but since we are using a large simulation box, the molecule does not interact with its own copies and we are effectively looking at it in gas phase. In the &KIND sections, |
< | < | ||
&KIND H | &KIND H | ||
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or | or | ||
< | < | ||
- | ./cp2k.sopt water.inp | tee water.out | + | sbatch |
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- | if you want to follow | + | 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: |
< | < | ||
water.out | water.out | ||
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When the calculation is done, open the file | When the calculation is done, open the file | ||
*h2o-k1-1.pdos | *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 |
+ | {{: | ||
+ | ---- | ||
=====Part 5: (Optional) Testing your parameters===== | =====Part 5: (Optional) Testing your parameters===== | ||
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(choose one of the suggested in the brackets). The suggestions are given from less accurate to more accurate. When you feel comfortable, | (choose one of the suggested in the brackets). The suggestions are given from less accurate to more accurate. When you feel comfortable, | ||
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exercises/2019_conexs_newcastle/ex1.1568120371.txt.gz · Last modified: 2020/08/21 10:15 (external edit)