<div dir="ltr"><div class="gmail-gs" style="margin:0px;padding:0px 0px 20px;width:1119.2px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium"><div class="gmail-"><div id="gmail-:10a" class="gmail-ii gmail-gt" style="font-size:0.875rem;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="gmail-:109" class="gmail-a3s gmail-aiL" style="overflow:hidden;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:small;line-height:1.5;font-family:Arial,Helvetica,sans-serif"><div dir="ltr"><div>Hello,</div><div><br></div><div>I'm getting the following error message when I run "relax" calculation for As monolayer. What can I do? I disabled symmetry in script.<br></div><div><br></div><div>Please help me.</div><div><br></div><div>#OUTPUT<br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         0<br>     from check_atoms : error #         1<br>     atoms #   1 and #   2 differ by lattice vector ( 0,-1, 0) in crystal axis<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>#INPUT<br></div><div><br></div><div>&CONTROL<br>  calculation = 'relax'<br>  etot_conv_thr =   4.0000000000d-04<br>  forc_conv_thr =   1.0000000000d-04<br>  outdir = './.'<br>  prefix = 'aiida'<br>  pseudo_dir = './.'<br>  tprnfor = .true.<br>  tstress = .true.<br>  verbosity = 'high'<br>/<br>&SYSTEM<br>  degauss =   1.4699723600d-02<br>  ecutrho =   2.8000000000d+02<br>  ecutwfc =   3.5000000000d+01<br>  ibrav = 0<br>  nat = 40<br>  ntyp = 1<br>  occupations = 'smearing'<br>  smearing = 'cold'<br>  nosym = .true.<br>/<br>&ELECTRONS<br>  conv_thr =   8.0000000000d-09<br>  electron_maxstep = 80<br>  mixing_beta =   4.0000000000d-01<br>/<br>&IONS<br>  ion_dynamics = 'bfgs'<br>/<br>&CELL<br>  presss_conv_thr = 0.5D0<br>  cell_synamics = 'bfgs'<br>  cell_dofree = 'all'<br>/<br>ATOMIC_SPECIES<br>As     74.9216 As.pbe-n-rrkjus_psl.0.2.UPF<br>ATOMIC_POSITIONS crystal<br>As           0.0000000000       0.0000000000       0.1162766848<br>As           0.0000000444       1.0000000729       0.1162766848<br>As           0.0000000888       2.0000001459       0.1162766848<br>As          -0.0000000203       2.9999999117       0.1162766848<br>As           0.9999999841       0.0000000000       0.1162766848<br>As           1.0000000285       1.0000000729       0.1162766848<br>As           1.0000000729       2.0000001459       0.1162766848<br>As           0.9999999638       2.9999999117       0.1162766848<br>As           1.9999999681       0.0000000000       0.1162766848<br>As           2.0000000126       1.0000000729       0.1162766848<br>As           2.0000000570       2.0000001459       0.1162766848<br>As           1.9999999478       2.9999999117       0.1162766848<br>As           2.9999999522       0.0000000000       0.1162766848<br>As           2.9999999966       1.0000000729       0.1162766848<br>As           3.0000003070       2.0000001459       0.1162766848<br>As           2.9999999319       2.9999999117       0.1162766848<br>As           0.6666666709       0.3333333576       0.0539872897<br>As           0.6666667153       1.3333334306       0.0539872897<br>As           0.6666666061       2.3333331964       0.0539872897<br>As           1.6666666549       0.3333333576       0.0539872897<br>As           1.6666666993       1.3333334306       0.0539872897<br>As           1.6666665902       2.3333331964       0.0539872897<br>As           2.6666666390       0.3333333576       0.0539872897<br>As           2.6666669494       1.3333334306       0.0539872897<br>As           2.6666665743       2.3333331964       0.0539872897<br>As          -0.3333333576      -0.6666667153       0.0539872897<br>As          -0.3333333132       0.3333333576       0.0539872897<br>As          -0.3333332688       1.3333334306       0.0539872897<br>As          -0.3333333779       2.3333331964       0.0539872897<br>As          -0.3333333335       3.3333332693       0.0539872897<br>As           0.6666666506       3.3333332693       0.0539872897<br>As           0.6666666264      -0.6666667153       0.0539872897<br>As           1.6666666346       3.3333332693       0.0539872897<br>As           1.6666668765      -0.6666667153       0.0539872897<br>As           2.6666666187       3.3333332693       0.0539872897<br>As           2.6666665946      -0.6666667153       0.0539872897<br>As           3.6666668890       0.3333333576       0.0539872897<br>As           3.6666666675       1.3333334306       0.0539872897<br>As           3.6666668243       2.3333331964       0.0539872897<br>As           3.6666668687       3.3333332693       0.0539872897<br>K_POINTS automatic<br>10 10 2 0 0 0<br>CELL_PARAMETERS angstrom<br>      3.7597000599       0.0000000000       0.0000000000<br>     -1.8798500299       3.2559957625       0.0000000000<br>      0.0000000000       0.0000000000      20.4412002563</div></div><div class="gmail-yj6qo"></div><div class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