exercises:2019_conexs_newcastle:ex3
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revision | Next revisionBoth sides next revision | ||
exercises:2019_conexs_newcastle:ex3 [2019/09/10 14:26] – [MgS] abussy | exercises:2019_conexs_newcastle:ex3 [2019/09/10 14:50] – [MgO] abussy | ||
---|---|---|---|
Line 121: | Line 121: | ||
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, | 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, | ||
- | It is also important to check for warnings in your output file. In the end of the output | + | It is also important to check for warnings in your output file. In the end of the file you can find the following banner: |
< | < |
exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1