[CP2K-user] [CP2K:18482] Segmentation fault when use ROKS
ykhuangnku at gmail.com
Thu Feb 23 04:14:13 UTC 2023
Dear cp2k developers and users,
Recently I am trying to calculate pdos of a slab system and I am curious
about if it is possible to obtain with ROKS instead of UKS scheme. However
when I switched to ROKS, scf procedure ends normally but pdos calculation
terminates with error segmentation fault.
For I run cp2k on supercomputer, I decrease the number of cpu used or try
to use the same number of cpu and memory as pdos calculation of the
identical system but with PBE0 functional. For calculation with PBE0
functional (UKS) can run smoothly but PBE (ROKS) cannot, I guess there is
something unexpected happened and want to get some advices for current
If needed, please tell me and I will attach my input files here.
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