[QE-users] Query on pw.x error for 'relax' calculation

[Naharin Jannath]

Hello,

I'm getting the following error message when I run "relax" calculation for
As monolayer. What can I do? I disabled symmetry in script.

Please help me.

#OUTPUT
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from check_atoms : error #         1
     atoms #   1 and #   2 differ by lattice vector ( 0,-1, 0) in crystal
axis
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

#INPUT

&CONTROL
  calculation = 'relax'
  etot_conv_thr =   4.0000000000d-04
  forc_conv_thr =   1.0000000000d-04
  outdir = './.'
  prefix = 'aiida'
  pseudo_dir = './.'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.8000000000d+02
  ecutwfc =   3.5000000000d+01
  ibrav = 0
  nat = 40
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
  nosym = .true.
/
&ELECTRONS
  conv_thr =   8.0000000000d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL
  presss_conv_thr = 0.5D0
  cell_synamics = 'bfgs'
  cell_dofree = 'all'
/
ATOMIC_SPECIES
As     74.9216 As.pbe-n-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS crystal
As           0.0000000000       0.0000000000       0.1162766848
As           0.0000000444       1.0000000729       0.1162766848
As           0.0000000888       2.0000001459       0.1162766848
As          -0.0000000203       2.9999999117       0.1162766848
As           0.9999999841       0.0000000000       0.1162766848
As           1.0000000285       1.0000000729       0.1162766848
As           1.0000000729       2.0000001459       0.1162766848
As           0.9999999638       2.9999999117       0.1162766848
As           1.9999999681       0.0000000000       0.1162766848
As           2.0000000126       1.0000000729       0.1162766848
As           2.0000000570       2.0000001459       0.1162766848
As           1.9999999478       2.9999999117       0.1162766848
As           2.9999999522       0.0000000000       0.1162766848
As           2.9999999966       1.0000000729       0.1162766848
As           3.0000003070       2.0000001459       0.1162766848
As           2.9999999319       2.9999999117       0.1162766848
As           0.6666666709       0.3333333576       0.0539872897
As           0.6666667153       1.3333334306       0.0539872897
As           0.6666666061       2.3333331964       0.0539872897
As           1.6666666549       0.3333333576       0.0539872897
As           1.6666666993       1.3333334306       0.0539872897
As           1.6666665902       2.3333331964       0.0539872897
As           2.6666666390       0.3333333576       0.0539872897
As           2.6666669494       1.3333334306       0.0539872897
As           2.6666665743       2.3333331964       0.0539872897
As          -0.3333333576      -0.6666667153       0.0539872897
As          -0.3333333132       0.3333333576       0.0539872897
As          -0.3333332688       1.3333334306       0.0539872897
As          -0.3333333779       2.3333331964       0.0539872897
As          -0.3333333335       3.3333332693       0.0539872897
As           0.6666666506       3.3333332693       0.0539872897
As           0.6666666264      -0.6666667153       0.0539872897
As           1.6666666346       3.3333332693       0.0539872897
As           1.6666668765      -0.6666667153       0.0539872897
As           2.6666666187       3.3333332693       0.0539872897
As           2.6666665946      -0.6666667153       0.0539872897
As           3.6666668890       0.3333333576       0.0539872897
As           3.6666666675       1.3333334306       0.0539872897
As           3.6666668243       2.3333331964       0.0539872897
As           3.6666668687       3.3333332693       0.0539872897
K_POINTS automatic
10 10 2 0 0 0
CELL_PARAMETERS angstrom
      3.7597000599       0.0000000000       0.0000000000
     -1.8798500299       3.2559957625       0.0000000000
      0.0000000000       0.0000000000      20.4412002563
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