[QE-users] unable to detect correct symmetry operation

[Paolo Giannozzi]

You should replace
   ATOMIC_POSITIONS alat
with
    ATOMIC_POSITIONS crystal
in the supercell. No warranty it gives the same structure, but it gives the
same number of symmetries

Paolo


On Fri, Nov 5, 2021 at 6:31 PM pranav kumar <prnvkmr4 at gmail.com> wrote:

> &control
>     calculation='relax'
>     restart_mode='from_scratch',
>     pseudo_dir ='.'
>     outdir='./tmp/',
>     prefix='al'
>     tprnfor = .true.
>     tstress = .true.
>     disk_io='none'
>  /
>  &system
>     ibrav= 11,A =4.1715,B=3.9285,C=4.05,nat= 1, ntyp= 1, ecutwfc =60,
>     occupations='smearing', smearing='mv', degauss=0.02
>
>  /
>  &electrons
>     diagonalization='cg'
>     mixing_beta = 0.7
>  /
> &ions
> ion_dynamics='bfgs'
> /
>
> ATOMIC_SPECIES
>  Al  26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS alat
>  Al 0.00 0.00 0.00
> K_POINTS automatic                                                   15 15 15  0 0 0
>
>
> This is primitive face centred orthorhombic cell with 8 point symmetry
>
>
>
> On Fri, 5 Nov, 2021, 10:39 pm Paolo Giannozzi, <p.giannozzi at gmail.com>
> wrote:
>
>> Please provide the primitive cell with ibrav=11 as well
>>
>> Paolo
>>
>> On Fri, Nov 5, 2021 at 8:23 AM pranav kumar <prnvkmr4 at gmail.com> wrote:
>>
>>> I am doing test run with face centred orthorhombic structure, I took 4
>>> atom conventional cell. QE code should have detected 8 symmetric
>>> operations, while it is showing only 2 . Here is my input file
>>>
>>> &control
>>>     calculation='relax'
>>>     restart_mode='from_scratch',
>>>     pseudo_dir ='.'
>>>     outdir='./tmp/',
>>>     prefix='al'
>>>     tprnfor = .true.
>>>     tstress = .true.
>>>     disk_io='none'
>>>  /
>>>  &system
>>>     ibrav=  0,A =4.05, nat=  4, ntyp= 1, ecutwfc =60,
>>>     occupations='smearing', smearing='mv', degauss=0.02
>>>
>>>  /
>>>  &electrons
>>>     diagonalization='cg'
>>>     mixing_beta = 0.7
>>>  /
>>> &ions
>>> ion_dynamics='bfgs'
>>> /
>>> CELL_PARAMETERS alat
>>> 1.03 0 0
>>> 0 0.97 0
>>> 0 0 1
>>>
>>> ATOMIC_SPECIES
>>>  Al  26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF
>>> ATOMIC_POSITIONS alat
>>>  Al 0.00 0.00 0.00
>>>  Al 0.50 0.50 0.00
>>>  Al 0.50 0.00 0.50
>>>  Al 0.00 0.50 0.50
>>> K_POINTS automatic
>>> 15 15 15  0 0 0
>>>
>>>
>>> whereas primitive cell with ibrav=11 is detecting correct symmetry.
>>> Kindly provide highlights on this issue.
>>>
>>> --
>>>
>>> PRANAV KUMAR
>>>  Research Scholar
>>> IIT MADRAS (AM18D011)
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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