exercises:2017_uzh_cp2k-tutorial:gw
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
| exercises:2017_uzh_cp2k-tutorial:gw [2017/07/09 19:31] – [5. Cubic-scaling GW calculations] jwilhelm | exercises:2017_uzh_cp2k-tutorial:gw [2020/08/21 10:15] – external edit 127.0.0.1 | ||
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| Line 277: | Line 277: | ||
| &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 339: | ||
| ! 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.txt · Last modified: 2022/10/31 14:33 by oschuett