I am attempting to run a geometry optimization on a large system of 170 Au atoms using an ECP. I have recently compiled nwchem, and all works fine when optimizing the geometries of small molecules. When I attempt to run the geometry optimization of this large gold system, however, I get the following error:
NWChem DFT Module
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geometry optimization for a 170-atom gold slab
Summary of "ao basis" -> "ao basis" (cartesian)
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Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Au user specified 11 27 6s3p2d
Symmetry analysis of basis
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a1g 4590
a1u 4590
a2g 4590
a2u 4590
eg 18360
eu 18360
integer overflow,needed 269292 available 190000
error found
error found
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texas: txs_error called 0
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What is the source of this error?
Any advice on how to resolve this would be greatly appreciated.
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