This shows you the differences between two versions of the page.
Both sides previous revision Previous revision | Next revision Both sides next revision | ||
cu_111_surface_and_k-points_sampling [2015/05/29 00:20] krejcio |
cu_111_surface_and_k-points_sampling [2015/05/29 00:20] krejcio |
||
---|---|---|---|
Line 84: | Line 84: | ||
Now the optimization should be performed with different k-point sampling. The total energy could be simply checked from the output file: | Now the optimization should be performed with different k-point sampling. The total energy could be simply checked from the output file: | ||
- | grep "ETOT" name_of_the_file.txt | tail -1 | + | grep "ETOT" name_of_the_output_file | tail -1 |
If the total energy and the geometry doesn't differ too much (comparing two different k-point sampling) then the lower amount of the k-points is considered as the sufficient one. | If the total energy and the geometry doesn't differ too much (comparing two different k-point sampling) then the lower amount of the k-points is considered as the sufficient one. |