[QE-users] Original Symmetry Operations Not Satisfied

[TUBAI CHOWDHURY]

---------- Forwarded message ---------
From: <users-owner at lists.quantum-espresso.org>
Date: Mon, 18 Aug, 2025, 23:42
Subject: Original Symmetry Operations not satisfied

Dear Members,
I try to do the geometry optimisation of Zn (001) plane, with a cut-off
work function of 110, cut-off charge 450. kpoints 993. I have received this
error."Error in routine checkallsym (1): some of the original symmetry
operations not satisfied. Please find the below pested input script

&CONTROL
    calculation   = "vc-relax"
    forc_conv_thr =  1.00000e-02
    max_seconds   =  1.03680e+07
    nstep         = 201
    pseudo_dir    = "/home/sbagchi/pseudopot"
    tprnfor       = .TRUE.
    tstress       = .TRUE.
/

&SYSTEM
    a           =  5.22872e+00
    c           =  4.24366e+01
    degauss     =  1.00000e-02
    ecutrho     =  4.50000e+02
    ecutwfc     =  1.10000e+02
    ibrav       = 4
    nat         = 8
    ntyp        = 1
    occupations = "smearing"
    smearing    = "fermi-dirac"
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&IONS
    ion_dynamics = "bfgs"
/

&CELL
    cell_dynamics  = "bfgs"
  press_conv_thr =  5.00000e-01
/

K_POINTS {automatic}
 9  9  3  0 0 0

ATOMIC_SPECIES
Zn     65.39000  Zn.pbe-dn-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
Zn      1.307180   0.754701  22.436581
Zn     -0.000000   1.509401  20.000000  0 0 0
Zn      0.000000   3.018803  22.436581
Zn     -1.307180   3.773503  20.000000  0 0 0
Zn      3.921540   0.754701  22.436581
Zn      2.614360   1.509401  20.000000  0 0 0
Zn      2.614360   3.018803  22.436581
Zn      1.307180   3.773503  20.000000  0 0 0

Thanks and regards
Tubai Chowdhury
Phd Student
CSIR NCL Pune India
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