[CP2K:6120] Re: Issue with symmetry
S Ling
lingsa... at gmail.com
Tue Feb 17 14:32:40 UTC 2015
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>
More information about the CP2K-user
mailing list