[CP2K-user] [CP2K:18482] Segmentation fault when use ROKS

Yike Huang 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.

Many thanks,

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