[xcrysden] all unit sys are being same why?
Muthu V
muthu.physicsmath at gmail.com
Mon Jan 18 19:25:32 CET 2016
Dear all
here i have attached my input file where i have defined Si-110 surface unit
cell. i have used ibrave =0 and then defined cell_parameters bohr,
initially.
CELL_PARAMETERS bohr
7.343274350 0.000000000 0.000000000
0.000000000 7.343274346 0.000000000
0.000000000 -0.000000000 10.240261020
but what i have observed is that when i changed unit system bohr to
angstrom as
CELL_PARAMETERS angstrom
7.343274350 0.000000000 0.000000000
0.000000000 7.343274346 0.000000000
0.000000000 -0.000000000 10.240261020
the bond length is still unchanged but 1 bohr = 0.5294angstrom so i expect
bond changes in bond length since i change only the unit system and not the
numerical values
so where is the mistake?
Thank you
*---------------------------------*
*Muthu VSri Paramakalyani College---------------------------------*
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