I am attempting a geometry optimization of a slab consisting of 170 gold atoms. Towards the beginning of the run, I get the following error:
NWChem Geometry Optimization
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geometry optimization for a 170-atom gold slab
maximum gradient threshold (gmax) = 0.004500
rms gradient threshold (grms) = 0.003000
maximum cartesian step threshold (xmax) = 0.018000
rms cartesian step threshold (xrms) = 0.012000
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 100
initial hessian option (inhess) = 0
line search option (linopt) = 0
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
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Energy Minimization
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driver_cart_pmat: memory for pmat 37454400
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current input line :
268: task dft optimize
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There is an error related to the specified geometry
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
Any information on this error and how to resolve it would be greatly appreciated.
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