<div dir="ltr">Respected Sir and Dear members,<div><br></div><div>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. </div><div>"BFGS Geometry Optimization</div><br>     number of scf cycles    =   1<br>     number of bfgs steps    =   0<br><br>     enthalpy new            =   -1186.7039810113 Ry<br><br>     new trust radius        =       0.0091275601 bohr<br>     new conv_thr            =       0.0000010000 Ry<br><br>     new unit-cell volume =   6776.26025 a.u.^3 (  1004.13816 Ang^3 )<br>     density =      0.86508 g/cm^3<br><br>CELL_PARAMETERS (alat=  9.88084883)<br>   0.999445763   0.000000000   0.000000000<br>  -0.499722882   0.865545421   0.000000000<br>   0.000000000   0.000000000   8.120040938<br><br>ATOMIC_POSITIONS (angstrom)<br>Zn            1.3064586189        0.7542845103       22.4515651505<br>Zn            0.0000000000        1.5085680211       20.0098124980    1   1   0<br>Zn            0.0000000000        3.0171298681       22.4515641811<br>Zn           -1.3064524064        3.7714097921       20.0098124980    1   1   0<br>Zn            3.9193634317        0.7542845103       22.4515651505<br>Zn            2.6129110253        1.5085644343       20.0098124980    1   1   0<br>Zn            2.6129110253        3.0171262813       22.4515651505<br>Zn            1.3064524064        3.7714097921       20.0098124980    1   1   0<br><br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine checkallsym (1):<br>     some of the original symmetry operations not satisfied<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ..."<div>input file is pasted below </div><div>"&CONTROL</div>    calculation   = "vc-relax"<br>    forc_conv_thr =  1.00000e-02<br>    max_seconds   =  1.03680e+07<br>    nstep         = 201<br>    pseudo_dir    = "/home/sbagchi/pseudopot"<br>    tprnfor       = .TRUE.<br>    tstress       = .TRUE.<br>/<br><br>&SYSTEM<br>    a           =  5.22872e+00<br>    c           =  4.24366e+01<br>    degauss     =  1.00000e-02<br>    ecutrho     =  4.40000e+02<br>    ecutwfc     =  1.10000e+02<br>    ibrav       = 4<br>    nat         = 8<br>    ntyp        = 1<br>    occupations = "smearing"<br>    smearing    = "fermi-dirac"<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-06<br>    electron_maxstep = 200<br>    mixing_beta      =  7.00000e-01<br>    startingpot      = "atomic"<br>    startingwfc      = "atomic+random"<br>/<br><br>&IONS<br>    ion_dynamics = "bfgs"<br>/<br><br>&CELL<br>    cell_dynamics  = "bfgs"<br>    press_conv_thr =  5.00000e-01<br>/<br><br>K_POINTS {automatic}<br> 9  9  3  0 0 0<br><br>ATOMIC_SPECIES<br>Zn     65.39000  Zn.pbe-dn-rrkjus_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>Zn      1.307180   0.754701  22.436581<br>Zn     -0.000000   1.509401  20.000000  1 1 0<br>Zn      0.000000   3.018803  22.436581<br>Zn     -1.307180   3.773503  20.000000  1 1 0<br>Zn      3.921540   0.754701  22.436581<br>Zn      2.614360   1.509401  20.000000  1 1 0<br>Zn      2.614360   3.018803  22.436581<br>Zn      1.307180   3.773503  20.000000  1 1 0"<br><div><br></div><div>kindly suggest to us how the problem can be resolved?</div><div>Thanks and regards</div><div>Tubai Chowdhury</div><div>CSIR NCL Pune, India</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Tue, Aug 19, 2025 at 2:20 PM Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">On 8/19/2025 12:57 AM, TUBAI CHOWDHURY wrote:<br>
<br>
> I try to do the geometry optimisation of Zn (001) plane,<br>
> with a cut-off work function of 110, cut-off charge 450<br>
<br>
if you use 440 Ry (4*wave-function cutoff, not "work function") as <br>
cutoff for charges, you have a single FFT grid. If you use 450 Ry, you <br>
have two FFT grids and additional computations. I do not see any <br>
advantage in using for the charge a slightly larger cutoff than the <br>
default (4*Ecut wfc).<br>
<br>
> "Error in routine checkallsym (1): some of the original symmetry operations not satisfied"<br>
<br>
if you set constraints on atomic positions, you have to ensure that they <br>
do not break the symmetry. Your constraints do. Presumably you should <br>
replace "0 0 0" below with "1 1 0", that is: keep z coordinate fixed, <br>
leave x and y free<br>
<br>
> ATOMIC_POSITIONS {angstrom}<br>
> Zn      1.307180   0.754701  22.436581<br>
> Zn     -0.000000   1.509401  20.000000  0 0 0<br>
> Zn      0.000000   3.018803  22.436581<br>
> Zn     -1.307180   3.773503  20.000000  0 0 0<br>
> Zn      3.921540   0.754701  22.436581<br>
> Zn      2.614360   1.509401  20.000000  0 0 0<br>
> Zn      2.614360   3.018803  22.436581<br>
> Zn      1.307180   3.773503  20.000000  0 0 0<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<br>
<br>
</blockquote></div>