events:2018_summer_school:converging_cutoff
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exercises:2018_uol_school:converging_cutoff [2018/05/31 13:08] – [Analysis] mwatkins | events:2018_summer_school:converging_cutoff [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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 | ||
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&END KIND | &END KIND | ||
</ | </ | ||
+ | PADE is a synonym for LDA. | ||
</ | </ | ||
events/2018_summer_school/converging_cutoff.1527772082.txt.gz · Last modified: 2020/08/21 10:14 (external edit)