Issue with symmetry

[S Ling]

You need to rotate your lattice so that your beta=86.4, not gamma=86.4. 
This is the requirement of MONOCLINIC space symmetry in CP2K, 
see http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#desc_SYMMETRY

SL

On Tuesday, February 17, 2015 at 1:15:44 PM UTC, Laszlo Ryan Seress wrote:
>
> 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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