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 [2022/10/31 14:33] (current) – oschuett | ||
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+ | <note warning> | ||
+ | |||
====== GW method for computing electronic levels ====== | ====== GW method for computing electronic levels ====== | ||
Line 172: | Line 174: | ||
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 277: | Line 279: | ||
&DFT | &DFT | ||
! retrieve basis set from the CP2K trunk version | ! retrieve basis set from the CP2K trunk version | ||
- | BASIS_SET_FILE_NAME | + | BASIS_SET_FILE_NAME |
POTENTIAL_FILE_NAME POTENTIAL | POTENTIAL_FILE_NAME POTENTIAL | ||
&MGRID | &MGRID | ||
Line 327: | Line 329: | ||
IM_TIME | IM_TIME | ||
& | & | ||
+ | ! EPS_FILTER_IM_TIME should be tuned for the specific | ||
+ | ! application: | ||
+ | ! depends on EPS_FILTER | ||
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 | ||
+ | ! for larger systems, MEMORY_CUT must be increased | ||
+ | ! to prevent out of memory (OOM) | ||
+ | MEMORY_CUT | ||
GW | GW | ||
&END IM_TIME | &END IM_TIME |
exercises/2017_uzh_cp2k-tutorial/gw.1499155133.txt.gz · Last modified: 2020/08/21 10:15 (external edit)