exercises:2017_uzh_cp2k-tutorial:hybrid
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:2017_uzh_cp2k-tutorial:hybrid [2017/07/12 09:33] – gtocci | exercises:2017_uzh_cp2k-tutorial:hybrid [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 31: | Line 31: | ||
! various runtypes (energy, geo_opt, etc.) available. | ! various runtypes (energy, geo_opt, etc.) available. | ||
| | ||
- | | + | ! amount of information printed to output |
- | | + | |
- | ! reduce the amount of IO | + | |
| | ||
&END GLOBAL | &END GLOBAL | ||
Line 188: | Line 186: | ||
! important parameter to get stable HFX calcs (contributions to hfx smaller than EPS_SCHWARZ are not considered) | ! important parameter to get stable HFX calcs (contributions to hfx smaller than EPS_SCHWARZ are not considered) | ||
EPS_SCHWARZ 1.0E-6 | EPS_SCHWARZ 1.0E-6 | ||
- | ! needs a good (GGA) initial guess (screening on density matrix elements) | + | ! needs a good (GGA) initial guess |
+ | ! screening on the product between maximum of density matrix elements | ||
SCREEN_ON_INITIAL_P TRUE | SCREEN_ON_INITIAL_P TRUE | ||
&END | &END | ||
Line 364: | Line 363: | ||
RUN_TYPE ENERGY | RUN_TYPE ENERGY | ||
! limit the runs to 30min | ! limit the runs to 30min | ||
- | WALLTIME 1800 | + | WALLTIME 1800 |
! reduce the amount of IO | ! reduce the amount of IO | ||
IOLEVEL | IOLEVEL | ||
Line 380: | Line 379: | ||
! Charge and multiplicity | ! Charge and multiplicity | ||
- | CHARGE | + | CHARGE |
- | MULTIPLICITY | + | MULTIPLICITY |
&MGRID | &MGRID |
exercises/2017_uzh_cp2k-tutorial/hybrid.1499852008.txt.gz · Last modified: 2020/08/21 10:15 (external edit)