I need to calculation the single point of a species, and I submitted a series of tasks, most of them worked, but a few of them failed. and the error code was like:
(Everything was normal until this step) Localizing the valence orbitals [file orca_mdci/mdci_util.cpp, line 960]: Error (ORCA_MDCI): Cannot open GBW file: //w0/tmp/slurm_xxxx.xxxx/xxxx/example15.loc ORCA finished by error termination in MDCI Calling Command: /cvmfs/restricted.hpc.rwth.de/Linux/RH8/x86_64/ISV/ORCA/5.0.4-gompi-2022a/bin/orca_mdci //w0/tmp/slurm_brxxxx.xxxx/xxxx/example15.mdciinp.tmp [file orca_tools/qcmsg.cpp, line 465]: .... aborting the run i have tried some solutions found on this website, such as submitting with a single core, adjusting memory, allowing RHF, and switching to SOSCF when SCF doesn't converge, but none have been effective. so now i am hoping for assistance from experienced users and express my sincere gratitude. (Additionally, they inquire whether there might be some unstable or 'wired' species preventing the calculation of sp or other computations. Hence, regardless of the adjustments made, no results are obtained in any situation.? 📷