Issue with symmetry
Laszlo Ryan Seress
laszlo... at gmail.com
Tue Feb 17 13:15:44 UTC 2015
Dear All,
I have been having an issue with the symmetry command in the CELL section.
My input has:
&CELL
A 16.00000000 0.000000000 0.000000000
B 0.000000000 15.60000000 0.000000000
C 0.000000000 0.000000000 15.60000000
ALPHA_BETA_GAMMA 90.00000000 90.00000000 86.40000000
SYMMETRY MONOCLINIC
&END CELL
but the output has:
CELL_TOP| Volume [angstrom^3]:
3893.760
CELL_TOP| Vector a [angstrom 16.000 0.000 0.000 |a| =
16.000
CELL_TOP| Vector b [angstrom 0.000 15.600 0.000 |b| =
15.600
CELL_TOP| Vector c [angstrom 0.000 0.000 15.600 |c| =
15.600
CELL_TOP| Angle (b,c), alpha [degree]:
90.000
CELL_TOP| Angle (a,c), beta [degree]:
90.000
CELL_TOP| Angle (a,b), gamma [degree]:
90.000
CELL_TOP| Requested initial symmetry:
MONOCLINIC
CELL_TOP| Numerically orthorhombic:
YES
Has anyone had a similar issue with getting the angles changed and the
program changing the symmetry from monoclinic to orthorhombic?
Thanks for any help you may be able to provide.
Best regards,
Laszlo
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