[Pw_forum] from invmat : error #1 singular matrix

[Stefano Baroni]

Difficult to say, without any knowledge of you input data, etc. Can  
you locate the region of the code where the error occur?
Among the many things that may give such an error (others may know  
much more than me) is two parallel primitive vectors for the Bravais  
lattice ...
SB

On Nov 30, 2009, at 7:26 AM, Lim Chiang Huay, Freda wrote:

> 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
>
>
>
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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