[QE-users] Overlapping of different atoms

[Paolo Giannozzi]

This syntax is also accepted:
Mn 1/3 2/3 0.6192
Bi 2/3 1/3 0.753710

On Thu, Dec 5, 2019 at 8:16 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> With your input the code generates all symmetry-equivalent atoms and
> discards translationally inequivalent ones, but you have to ensure that the
> two first numbers are sufficiently close to 1/3 and 2/3. With the following
> data I do not get any error:
>
> Ca 1.000000 1.000000 1.000000
> Mn 0.333333333 0.666666666 0.6192
> Bi 0.666666666 0.333333333 0.753710
>
> Your positions seem to correspond to Wyckoff positions 1a, 2d, 2d,
> respectively. Do they? If so, a better input is
> Ca 1a
> Mn 2d 0.6192
> Bi 2d 0.753710
> The atomic positions in the latter case are not the same of the former
> case but they might correspond to the same structure
>
> Paolo
>
> On Wed, Dec 4, 2019 at 9:33 PM Rodolfo Tartaglia <
> rodolfotartaglia.s at gmail.com> wrote:
>
>> Dear QE users,
>>
>> I'm trying to do a scf calculation with the following parameters:
>>
>> %%%%%%%%%%%%%%%%%%
>> space_group = 164,
>>     A = 4.63600,
>>     B = 4.63600,
>>     C = 7.6350,
>>     cosAB = -0.5,
>>     cosAC = 0,
>>     cosBC = 0,
>>
>> ATOMIC_POSITIONS {crystal_sg}
>> Ca 1.000000 1.000000 1.000000
>> Mn 0.333333 0.666667 0.6192
>> Bi 0.666667 0.333333 0.753710
>> %%%%%%%%%%%%%%%%%%%
>>
>> and I got the error:
>>
>> %%%%%%%%%%%%%%%%
>> task #         0
>>      from check_atoms : error #         1
>>      atoms #   2 and #   3 overlap!
>> %%%%%%%%%%%%%%%%
>>
>> The problem is that the atomic positions are the ones that I got from a
>> Rietveld refinement and when I tried to visualize with xCrysden there
>> weren't errors. Could anyone help me?
>>
>> Thank you for your support.
>>
>> Best,
>>
>> Rodolfo
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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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