exercises:2017_uzh_cp2k-tutorial:gw
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exercises:2017_uzh_cp2k-tutorial:gw [2017/07/04 07:58] – [5. Cubic-scaling GW calculations] jwilhelm | exercises:2017_uzh_cp2k-tutorial:gw [2017/07/07 15:07] – [4. Periodic GW calculations] jwilhelm | ||
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Line 172: | Line 172: | ||
For periodic GW calculations, | For periodic GW calculations, | ||
- | The basis can be found in {{exercises: | + | The basis can be found in {{exercises: |
<code - LiH_periodic.inp> | <code - LiH_periodic.inp> | ||
Line 328: | Line 328: | ||
& | & | ||
EPS_FILTER_IM_TIME 1.0E-12 | EPS_FILTER_IM_TIME 1.0E-12 | ||
- | ! for large systems, increase GROUP_SIZE_3C | + | ! for large systems, increase GROUP_SIZE_3C |
- | ! to run out of memory (OOM) | + | ! to prevent |
GROUP_SIZE_3C 1 | GROUP_SIZE_3C 1 | ||
! for extremely large systems, increase GROUP_SIZE_P | ! for extremely large systems, increase GROUP_SIZE_P | ||
- | ! not to run OOM | + | ! to prevent |
! for very large systems, it is also recommended | ! for very large systems, it is also recommended | ||
- | ! to use OMP threads | + | ! to use OMP threads to prevent |
GROUP_SIZE_P 1 | GROUP_SIZE_P 1 | ||
GW | GW |
exercises/2017_uzh_cp2k-tutorial/gw.txt · Last modified: 2022/10/31 14:33 by oschuett