[QE-users] unable to detect correct symmetry operation

[pranav kumar]

&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
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