[QE-users] Original Symmetry Operations Not Satisfied

[Paolo Giannozzi]

You should use fixed-cell, not variable-cell structural optimization 
('relax', not 'vc-relax').

Paolo

On 8/20/2025 8:23 AM, TUBAI CHOWDHURY wrote:
> 
> 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 <mailto: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
> 

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216