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

Enlong Liu liuen... at
Fri Feb 28 11:07:39 UTC 2014

Thank you very much, Matt!

In fact, I have already finished 3D simulation of both geo_opt and 
cell_opt. But my mentor thinks it is not efficient to do the cell_opt in 3D 
for CNT since only the periodicity in z direction is enough. So he asked me 
to just do the geo_opt and cell_opt in 1D, i.e. just optimize LZ in z 
direction. So I need to do geo_opt in 1D firstly and cell_opt after that, 
only with one parameter LZ.

I will try again to do some modifications.

Best regards,

在 2014年2月28日星期五UTC+8下午6时33分31秒,Matt W写道:
> Hello,
> 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,
> Matt
> 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,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list