Clarification on cell size and range

gaston.... at gmail.com gaston.... at gmail.com
Wed Aug 1 15:27:30 CEST 2018


Hi everybody,

I am new to CP2K and I atrying to understand a few things about the cell :
What is the size of the cell and it's range?

With the following part of the input file (more attached)

    &CELL
      SYMMETRY CUBIC
      A     10.86490000    0.000000000    0.000000000
      B     0.000000000    10.86490000    0.000000000
      C     0.000000000    0.000000000    10.86490000
    &END CELL

I get negative positions in [-10.86490000 ; +10.86490000]  while running an 
MD simulation with positive initial positions.
Does that mean that the cell ranges from   -10.86490000 to +10.86490000??

On the other hand in the output file I get the following message :
 CELL_TOP| Volume [angstrom^3]:                                         
1282.559
 CELL_TOP| Vector a [angstrom    10.865     0.000     0.000    |a| =      
10.865
 CELL_TOP| Vector b [angstrom     0.000    10.865     0.000    |b| =      
10.865
 CELL_TOP| Vector c [angstrom     0.000     0.000    10.865    |c| =      
10.865

The volume here is 1282.559 = 10.865^3 
This seems to indicate that the cell ranges from 0 to +10.8650000!!

Can anyone clarify this point please?

Thanks
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