Clarification on cell size and range
gaston.... at gmail.com
gaston.... at gmail.com
Wed Aug 1 13:27:30 UTC 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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