thanks Edoapra
!! scf_movecs_sym_adapt: 370 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 318 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 370 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 318 vectors were symmetry contaminated
------------------------------------------------------------------------
CDFT: Unable to improve the multipliers 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
109: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
Last System Error Message from Task 0:: Numerical result out of range
0:0:CDFT: Unable to improve the multipliers:: 0
(rank:0 hostname:shine-PC pid:10372):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Invalid argument
thank you
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