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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