exercises:2017_uzh_cp2k-tutorial:gw
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exercises:2017_uzh_cp2k-tutorial:gw [2017/07/09 19:31] – [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> | ||
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====== GW method for computing electronic levels ====== | ====== GW method for computing electronic levels ====== | ||
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 339: | Line 341: | ||
! to use OMP threads to prevent OOM | ! to use OMP threads to prevent OOM | ||
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.1499628679.txt.gz · Last modified: 2020/08/21 10:15 (external edit)