Your geometry of SO4 absorpted on the crystal is wrong, because the following error is encountered
...
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
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out of stack memory 0
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current input line :
195: task pspw optimize
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For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
0:out of stack memory:Received an Error in Communication
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
I cannot figure out the geometry here.
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