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

[Ing. Martin Matas]

Hello,

Because periodic boundary conditions are applied, it seems to me that all your first 16 atoms (and not only them) are in fact located on the same place because their coordinates differ (nearly exactly) by lattice vectors, what you were told also by the error message.
Please note that we should sign the posts with names and affiliations.

Best regards

Martin Matas
PhD student
University of West Bohemia
 
 
 Pátek, Říjen 16, 2020 11:34 CEST, Naharin Jannath <naharin.jannath0o0 at gmail.com> napsal: 
 
> 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