sym geom project: sym center map is inconsistent with requested accuracy
Just Got Here
2:26:58 AM PDT - Wed, Apr 13th 2011
Hi,

When I use NWChem to do geometry optimization, I met this problem:
sym_geom_project: sym_center_map is inconsistent with requested accuracy.

I find the subroutine sym_geom_project(geom, tol) give this error messeage, there is a comparsion between the calculated value and the "tol". So I want to know is there any option to set the value of the "tol"?

Thanks.

Forum Vet
10:59:11 AM PDT - Thu, Apr 14th 2011
Can you please post the input deck so we can look at what is going wrong.

Bert


Quote:Xiongxiaogen Apr 13th 9:26 am
Hi,

When I use NWChem to do geometry optimization, I met this problem:
sym_geom_project: sym_center_map is inconsistent with requested accuracy.

I find the subroutine sym_geom_project(geom, tol) give this error messeage, there is a comparsion between the calculated value and the "tol". So I want to know is there any option to set the value of the "tol"?

Thanks.


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