[QE-users] Original Symmetry Operations Not Satisfied

[TUBAI CHOWDHURY]

Respected Sir and Dear members,

Thank you for your suggestions, I have made the changes in the input file
mentioned by you, but still the error is the same for your reference to the
last part of the output file pasted below.
"BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     enthalpy new            =   -1186.7039810113 Ry

     new trust radius        =       0.0091275601 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =   6776.26025 a.u.^3 (  1004.13816 Ang^3 )
     density =      0.86508 g/cm^3

CELL_PARAMETERS (alat=  9.88084883)
   0.999445763   0.000000000   0.000000000
  -0.499722882   0.865545421   0.000000000
   0.000000000   0.000000000   8.120040938

ATOMIC_POSITIONS (angstrom)
Zn            1.3064586189        0.7542845103       22.4515651505
Zn            0.0000000000        1.5085680211       20.0098124980    1   1
  0
Zn            0.0000000000        3.0171298681       22.4515641811
Zn           -1.3064524064        3.7714097921       20.0098124980    1   1
  0
Zn            3.9193634317        0.7542845103       22.4515651505
Zn            2.6129110253        1.5085644343       20.0098124980    1   1
  0
Zn            2.6129110253        3.0171262813       22.4515651505
Zn            1.3064524064        3.7714097921       20.0098124980    1   1
  0



 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine checkallsym (1):
     some of the original symmetry operations not satisfied
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ..."
input file is pasted below
"&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     =  4.40000e+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  1 1 0
Zn      0.000000   3.018803  22.436581
Zn     -1.307180   3.773503  20.000000  1 1 0
Zn      3.921540   0.754701  22.436581
Zn      2.614360   1.509401  20.000000  1 1 0
Zn      2.614360   3.018803  22.436581
Zn      1.307180   3.773503  20.000000  1 1 0"

kindly suggest to us how the problem can be resolved?
Thanks and regards
Tubai Chowdhury
CSIR NCL Pune, India

On Tue, Aug 19, 2025 at 2:20 PM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> On 8/19/2025 12:57 AM, TUBAI CHOWDHURY wrote:
>
> > I try to do the geometry optimisation of Zn (001) plane,
> > with a cut-off work function of 110, cut-off charge 450
>
> if you use 440 Ry (4*wave-function cutoff, not "work function") as
> cutoff for charges, you have a single FFT grid. If you use 450 Ry, you
> have two FFT grids and additional computations. I do not see any
> advantage in using for the charge a slightly larger cutoff than the
> default (4*Ecut wfc).
>
> > "Error in routine checkallsym (1): some of the original symmetry
> operations not satisfied"
>
> if you set constraints on atomic positions, you have to ensure that they
> do not break the symmetry. Your constraints do. Presumably you should
> replace "0 0 0" below with "1 1 0", that is: keep z coordinate fixed,
> leave x and y free
>
> > 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
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
>
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