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.jannath...@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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
