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#1 2024-03-25 18:29:57
- kusumkumari_11
- Member
- Registered: 2023-04-01
- Posts: 1
OpenMolcas Error while running Guessorb
Dear All,
I encountered this error just after submitting the Guessorb calculation for my system, which has nearly 800 atoms.
ERROR: MaxBfn too small
Increase 2*MaxBfn to 24054
--- Stop Module: seward at Mon Mar 25 22:51:22 2024 /rc=-6 ---
Can anyone suggest me what could be a probable reason for this? Is it because of the large system size?
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#2 2024-03-26 08:55:32
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,202
Re: OpenMolcas Error while running Guessorb
You need to increase the MaxBfn value (in src/Include/Molcas.fh), or reduce the size of your system.
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