[CP2K:6120] Re: Issue with symmetry

[Laszlo Ryan Seress]

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 <lingsa... 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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