[CP2K-user] [CP2K:18498] Segmentation fault when use ROKS

[Jürg Hutter]

Please attach your input file for further investigations.

Thank you

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Yike Huang <ykhuangnku at gmail.com>
Sent: Thursday, February 23, 2023 5:14 AM
To: cp2k
Subject: [CP2K:18482] Segmentation fault when use ROKS

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 situation.

If needed, please tell me and I will attach my input files here.

Many thanks,
Yike

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