events:2018_summer_school:converging_cutoff
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exercises:2018_uol_school:converging_cutoff [2018/05/31 13:06] – [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 | ||
Line 214: | Line 214: | ||
< | < | ||
- | * compare to the previous calculation, | + | |
+ | compare to the previous calculation, | ||
< | < | ||
&XC | &XC | ||
Line 225: | Line 227: | ||
&END XC | &END XC | ||
</ | </ | ||
- | * compare the convergence of LDA and BLYP to PBE. | + | |
+ | compare the convergence of LDA and BLYP to PBE. | ||
< | < | ||
& | & | ||
Line 234: | Line 238: | ||
<note tip> | <note tip> | ||
Also change the psuedo potential to the appropriate functional. | Also change the psuedo potential to the appropriate functional. | ||
+ | < | ||
+ | &KIND O | ||
+ | BASIS_SET DZVP-MOLOPT-SR-GTH-q6 | ||
+ | POTENTIAL GTH-PADE-q6 | ||
+ | &END KIND | ||
+ | </ | ||
+ | PADE is a synonym for LDA. | ||
</ | </ | ||
events/2018_summer_school/converging_cutoff.1527772015.txt.gz · Last modified: 2020/08/21 10:14 (external edit)