[CP2K:6122] Re: Issue with symmetry

Laszlo Ryan Seress laszlo... at gmail.com
Tue Feb 17 16:11:38 UTC 2015
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Thank you again for the reply.  I thought this was a really good suggestion
so I was surprised to see that it didn't work (and also felt silly that I
didn't think of it myself).

I ran the program twice, with inputs:

(run *759)

    &CELL
      ABC 16.000 15.600 15.600
      ALPHA_BETA_GAMMA 90.00000000 86.40000000 90.00000000
      SYMMETRY MONOCLINIC
    &END CELL

and

(run *762)

    &CELL
      ABC 16.000 15.600 15.600
      ALPHA_BETA_GAMMA 90.00000000 90.00000000 86.40000000
      SYMMETRY MONOCLINIC
    &END CELL

Both runs ended with errors.

Interestingly, in both cases, the output has the following information in
the beginning:

CELL_TOP| Volume [angstrom^3]:
3886.077
 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

So still the angles are being overwritten.  However, something else is
clearly breaking because the program is ending with errors.  I don't really
know how to interpret the error reports in great detail, but I have
attached them in case they prove useful.

Any thoughts?

Laszlo


On Tue, Feb 17, 2015 at 2:32 PM, S Ling <lingsa... at gmail.com> wrote:

> 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> 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
>>>>
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>>
>>
>>
>> --
>> László Ryan Seress
>> las... at laszloseress.com
>>
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-- 
László Ryan Seress
las... at laszloseress.com
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