An error: 'ERRORL2 in cp_parser_methods:parser_get_real' how to solve?

Matt W MattWa... at
Fri Feb 28 10:33:31 UTC 2014


in general, to solve your problems you will have to make life easier by 
making your input _much_ simpler, checking it works, and then slowly adding 
extra functionality. As you can tell, it is quite difficult to see what it 
wrong here.

In this case the problem is actually a little tricky to explain fully. The 
trouble is your definition of the simulation cell. CP2K _always_ needs to 
have a 3D box to work in - regardless of the boundary conditions (1D, 2D, 
etc). So you need to define all the cell vectors, including the ones you 
are hoping to be non-periodic.
So in $cell you need something like

abc $LX $LY $LZ

not just c $LZ. (even just setting c on its own c needs to be a vector, 
you'd still need to define a and b)

I would suggest starting with a 3D simulation. Later, you can investigate 
the settings to try and go 1D. I am not sure which options will work with 
DFT for a 1D simulation.

Good luck,


On Friday, February 28, 2014 9:28:42 AM UTC, Enlong Liu wrote:
> Fellows,
> I am new to CP2K and I am using this software to do some geometry 
> optimization to CNT as practice. I want to create periodicity only in z 
> direction when doing the optimization. But every time I do the simulation, 
> there is always an error, namely 'ERRORL2 in 
> cp_parser_methods:parser_get_real :: A floating point type object was 
> expected, found <>, File: 'input.inp', Line: 19, Column: 2, Chunk: < > '. 
> I check my input file but get no answer. So could you help to me to fix 
> this error?
> Thanks a lot for all your help!
> Best regards,
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