[Pw_forum] from invmat : error #1 singular matrix

[Lim Chiang Huay, Freda]

Dear all,

I am trying to run NEB to find out the activation energy required to transform one configuration (sandwiched) of a sandwich-molecular wire to another configuration (zigged-zagged).

And I get this error msg:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         3
     from  invmat  : error #         1
      singular matrix
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I can't find any clue as to what's wrong with my job from previous forum postings.

Can anyone help?

Thanks,
Rgds

Freda Lim
Institute of High Performance Computing
1 Fusionopolis Way, #16-16 Connexis
Singapore 138632
Email: limch at ihpc.a-star.edu.sg<mailto:limch at ihpc.a-star.edu.sg>




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