[QE-users] unable to detect correct symmetry operation

[pranav kumar]

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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