events:2018_summer_school:converging_cutoff
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercises:2018_uol_school:converging_cutoff [2018/05/31 13:08] – [Analysis] mwatkins | exercises:2018_uol_school:converging_cutoff [2018/05/31 14:44] – [Input files] mwatkins | ||
---|---|---|---|
Line 7: | Line 7: | ||
This exercise is similar to the previous one, but uses a setup and system more typical of CP2K usage. We will use a system of 32 H< | This exercise is similar to the previous one, but uses a setup and system more typical of CP2K usage. We will use a system of 32 H< | ||
- | < | + | < |
&GLOBAL | &GLOBAL | ||
PRINT_LEVEL MEDIUM | PRINT_LEVEL MEDIUM | ||
Line 91: | Line 91: | ||
Compared to the Si example, this is a larger system, we are using the OT optimizer in a good setup for a small to medium insulating system: | Compared to the Si example, this is a larger system, we are using the OT optimizer in a good setup for a small to medium insulating system: | ||
- | < | + | < |
&SCF | &SCF | ||
SCF_GUESS RESTART | SCF_GUESS RESTART | ||
Line 109: | Line 109: | ||
and we are also saving the forces on the atoms | and we are also saving the forces on the atoms | ||
- | < | + | < |
&FORCES | &FORCES |
events/2018_summer_school/converging_cutoff.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1