[CP2K:6120] Re: Issue with symmetry

[S Ling]

Please remove the three A/B/C cell vectors, and set your CELL section like 
this:

&CELL
ABC 16.0 15.6 15.6
ALPHA_BETA_GAMMA 90.00000000 86.40000000 90.00000000
SYMMETRY MONOCLINIC
&END CELL

SL

On Tuesday, February 17, 2015 at 2:18:00 PM UTC, Laszlo Ryan Seress wrote:
>
> Thank you for your reply. 
>
> I tried the following input:
>
>     &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 86.40000000 90.00000000
>       SYMMETRY MONOCLINIC
>     &END CELL
>
> but still got this output:
>
>  CELL| Volume [angstrom^3]:                                             
> 3893.760
>  CELL| Vector a [angstrom]:      16.000     0.000     0.000    |a| =     
>  16.000
>  CELL| Vector b [angstrom]:       0.000    15.600     0.000    |b| =     
>  15.600
>  CELL| Vector c [angstrom]:       0.000     0.000    15.600    |c| =     
>  15.600
>  CELL| Angle (b,c), alpha [degree]:                                       
> 90.000
>  CELL| Angle (a,c), beta  [degree]:                                       
> 90.000
>  CELL| Angle (a,b), gamma [degree]:                                       
> 90.000
>  CELL| Requested initial symmetry:                                   
>  MONOCLINIC
>  CELL| Numerically orthorhombic:                                           
>   YES
>
> ​It seems to be overwriting my inputted angles and replacing them with 90 
> degrees.
>
> ​Best,
> Laszlo
>
>
>
> On Tue, Feb 17, 2015 at 2:02 PM, S Ling <ling... at gmail.com <javascript:>
> > wrote:
>
>> 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 
>>>
>>  -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
>
>
> -- 
> László Ryan Seress
> las... at laszloseress.com <javascript:>
>  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150217/ce7a5fe8/attachment.htm>