[QE-users] SPACE GROUP-POINT GROUP ERROR

[Barsha Pal]

Hello, I have a structure which has ibrav=6, Tetragonal P lattice, I am
using celldm 1 and 3.
My desired symmetry group is P-421m with space group 113. But when I run my
structure it shows point group :

     point group C_2v (mm2)
     there are  4 classes
     the character table:

       E     C2    s_v   s_v'
A_1    1.00  1.00  1.00  1.00
A_2    1.00  1.00 -1.00 -1.00
B_1    1.00 -1.00  1.00 -1.00
B_2    1.00 -1.00 -1.00  1.00


This point group is not possible in Tetragonal (ibrav =6). It belongs to
the orthorhombic lattice with space group no 35. I don't understand what
the error is.  How do I decide my lattice and point group? (space group 113
was confirmed by another software for the same structure)


input file is this :



&CONTROL
    calculation = "scf"
    outdir      = "/PATH/"
    prefix      = "NAME"
    pseudo_dir  = "/PATH/"
    verbosity     = "high"
/

&SYSTEM
    celldm(1)   =  12.99636895
    celldm(3)   =  2.211372174
    degauss     =  1.00000e-02
    ecutrho     =  1440
    ecutwfc     =  180
    ibrav       =  6
    nat         =  8
    ntyp        =  2
    occupations = "smearing"
    smearing    = "gaussian"
/

&ELECTRONS
    conv_thr         =  1.00000e-08
    electron_maxstep =  200
    mixing_beta      =  7.00000e-01
/

K_POINTS {automatic}
 10  10  1  0  0  0

ATOMIC_SPECIES
A   d0   A.pbe-dnl-rrkjus_psl.1.0.0.UPF
B   d0   B.pbe-nl-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
A               0.6482670078        0.1482669718        0.5140372199
A               0.1482660472        0.3517339887        0.4653768252
A               0.3517331934        0.8517332294        0.5140372199
A               0.8517338954        0.6482662125        0.4653768252
B                0.1742495997        0.6742496357        0.4161502748
B                0.6742494331        0.8257506748        0.5632631546
B                0.8257504723        0.3257504363        0.4161502748
B                0.3257506388        0.1742493971        0.5632631546
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