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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