[QE-users] unable to detect correct symmetry operation

[Paolo Giannozzi]

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)
>
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-- 
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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