element(s): ['Ge'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['15.6125', '0.76090371', '0.43391562', '0.12783839'] Parameter values for parameter set 1: ['15.4152', '0.21692638', '0.56748263', '0.37042266'] model name: MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.88590371 0.88590371 0.88590371] [0.55891562 0.55891562 0.25283839]] spacegroup = 227 cell = [[15.6125, 0, 0], [0, 15.6125, 0], [0, 0, 15.6125]] ========================================= Step Time Energy fmax BFGS: 0 15:43:17 -442.833664 1.546461 BFGS: 1 15:43:17 -444.022521 1.556021 BFGS: 2 15:43:17 -446.571259 1.508780 BFGS: 3 15:43:17 -448.842348 1.327221 BFGS: 4 15:43:17 -450.668510 1.005477 BFGS: 5 15:43:17 -451.920596 0.575924 BFGS: 6 15:43:17 -452.619554 0.535987 BFGS: 7 15:43:18 -453.007152 0.530659 BFGS: 8 15:43:18 -453.837317 0.412745 BFGS: 9 15:43:18 -454.437600 0.331327 BFGS: 10 15:43:18 -454.614016 0.282649 BFGS: 11 15:43:19 -454.667726 0.285310 BFGS: 12 15:43:19 -454.692985 0.287922 BFGS: 13 15:43:19 -454.749599 0.296014 BFGS: 14 15:43:19 -454.770032 0.298948 BFGS: 15 15:43:19 -454.780900 0.298700 BFGS: 16 15:43:20 -454.793006 0.295971 BFGS: 17 15:43:20 -454.820012 0.287717 BFGS: 18 15:43:20 -454.848450 0.278573 BFGS: 19 15:43:21 -454.879000 0.268959 BFGS: 20 15:43:21 -454.911113 0.259042 BFGS: 21 15:43:21 -454.944227 0.248904 BFGS: 22 15:43:21 -454.977862 0.238589 BFGS: 23 15:43:22 -455.011603 0.228127 BFGS: 24 15:43:22 -455.045090 0.217542 BFGS: 25 15:43:22 -455.078010 0.206851 BFGS: 26 15:43:22 -455.110092 0.196066 BFGS: 27 15:43:22 -455.141109 0.185197 BFGS: 28 15:43:23 -455.170873 0.174253 BFGS: 29 15:43:23 -455.199227 0.163241 BFGS: 30 15:43:23 -455.226044 0.152166 BFGS: 31 15:43:23 -455.251223 0.141033 BFGS: 32 15:43:23 -455.274680 0.129844 BFGS: 33 15:43:23 -455.296348 0.118601 BFGS: 34 15:43:24 -455.316172 0.107308 BFGS: 35 15:43:24 -455.334107 0.095964 BFGS: 36 15:43:24 -455.350115 0.084573 BFGS: 37 15:43:24 -455.364162 0.073134 BFGS: 38 15:43:24 -455.376220 0.061647 BFGS: 39 15:43:25 -455.386264 0.050114 BFGS: 40 15:43:25 -455.394269 0.038534 BFGS: 41 15:43:25 -455.400212 0.026907 BFGS: 42 15:43:25 -455.404070 0.015232 BFGS: 43 15:43:26 -455.405816 0.004266 BFGS: 44 15:43:26 -455.405923 0.000593 BFGS: 45 15:43:26 -455.405923 0.000427 BFGS: 46 15:43:26 -455.405924 0.000000 BFGS: 47 15:43:27 -455.405924 0.000000 BFGS: 48 15:43:27 -455.405924 0.000000 BFGS: 49 15:43:27 -455.405924 0.000000 Minimization converged after 49 steps. Maximum force component: 3.9328892586839255e-09 eV/Angstrom Maximum stress component: 1.2261989223011702e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[6.03407245e-33 0.00000000e+00 1.11898015e-32] [3.28113387e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.06036087e-32] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [8.73828878e-01 8.73828878e-01 8.73828878e-01] [1.26171122e-01 6.26171122e-01 3.73828878e-01] [6.26171122e-01 3.73828878e-01 1.26171122e-01] [3.73828878e-01 1.26171122e-01 6.26171122e-01] [6.23828878e-01 1.23828878e-01 8.76171122e-01] [3.76171122e-01 3.76171122e-01 3.76171122e-01] [1.23828878e-01 8.76171122e-01 6.23828878e-01] [8.76171122e-01 6.23828878e-01 1.23828878e-01] [1.23828878e-01 6.23828878e-01 8.76171122e-01] [6.23828878e-01 8.76171122e-01 1.23828878e-01] [8.76171122e-01 1.23828878e-01 6.23828878e-01] [6.26171122e-01 1.26171122e-01 3.73828878e-01] [1.26171122e-01 3.73828878e-01 6.26171122e-01] [3.73828878e-01 6.26171122e-01 1.26171122e-01] [8.73828878e-01 3.73828878e-01 3.73828878e-01] [1.26171122e-01 1.26171122e-01 8.73828878e-01] [6.26171122e-01 8.73828878e-01 6.26171122e-01] [6.23828878e-01 6.23828878e-01 3.76171122e-01] [3.76171122e-01 8.76171122e-01 8.76171122e-01] [1.23828878e-01 3.76171122e-01 1.23828878e-01] [1.23828878e-01 1.23828878e-01 3.76171122e-01] [6.23828878e-01 3.76171122e-01 6.23828878e-01] [6.26171122e-01 6.26171122e-01 8.73828878e-01] [1.26171122e-01 8.73828878e-01 1.26171122e-01] [3.73828878e-01 8.73828878e-01 3.73828878e-01] [8.73828878e-01 1.26171122e-01 1.26171122e-01] [8.76171122e-01 3.76171122e-01 8.76171122e-01] [3.76171122e-01 6.23828878e-01 6.23828878e-01] [3.76171122e-01 1.23828878e-01 1.23828878e-01] [8.73828878e-01 6.26171122e-01 6.26171122e-01] [3.73828878e-01 3.73828878e-01 8.73828878e-01] [8.76171122e-01 8.76171122e-01 3.76171122e-01] [5.56464203e-01 5.56464203e-01 2.53145165e-01] [4.43535797e-01 9.43535797e-01 7.53145165e-01] [9.43535797e-01 5.64642025e-02 7.46854835e-01] [5.64642025e-02 4.43535797e-01 2.46854835e-01] [2.53145165e-01 5.56464203e-01 5.56464203e-01] [7.53145165e-01 4.43535797e-01 9.43535797e-01] [7.46854835e-01 9.43535797e-01 5.64642025e-02] [2.46854835e-01 5.64642025e-02 4.43535797e-01] [5.56464203e-01 2.53145165e-01 5.56464203e-01] [9.43535797e-01 7.53145165e-01 4.43535797e-01] [5.64642025e-02 7.46854835e-01 9.43535797e-01] [4.43535797e-01 2.46854835e-01 5.64642025e-02] [3.06464203e-01 8.06464203e-01 4.96854835e-01] [6.93535797e-01 6.93535797e-01 9.96854835e-01] [8.06464203e-01 1.93535797e-01 3.14516460e-03] [1.93535797e-01 3.06464203e-01 5.03145165e-01] [3.06464203e-01 5.03145165e-01 1.93535797e-01] [1.93535797e-01 3.14516460e-03 8.06464203e-01] [6.93535797e-01 9.96854835e-01 6.93535797e-01] [8.06464203e-01 4.96854835e-01 3.06464203e-01] [3.14516460e-03 8.06464203e-01 1.93535797e-01] [5.03145165e-01 1.93535797e-01 3.06464203e-01] [4.96854835e-01 3.06464203e-01 8.06464203e-01] [9.96854835e-01 6.93535797e-01 6.93535797e-01] [8.06464203e-01 3.06464203e-01 4.96854835e-01] [3.06464203e-01 1.93535797e-01 5.03145165e-01] [1.93535797e-01 8.06464203e-01 3.14516460e-03] [4.96854835e-01 8.06464203e-01 3.06464203e-01] [5.03145165e-01 3.06464203e-01 1.93535797e-01] [3.14516460e-03 1.93535797e-01 8.06464203e-01] [3.06464203e-01 4.96854835e-01 8.06464203e-01] [1.93535797e-01 5.03145165e-01 3.06464203e-01] [8.06464203e-01 3.14516460e-03 1.93535797e-01] [9.43535797e-01 4.43535797e-01 7.53145165e-01] [4.43535797e-01 5.64642025e-02 2.46854835e-01] [5.64642025e-02 9.43535797e-01 7.46854835e-01] [9.43535797e-01 7.46854835e-01 5.64642025e-02] [5.64642025e-02 2.46854835e-01 4.43535797e-01] [4.43535797e-01 7.53145165e-01 9.43535797e-01] [2.46854835e-01 4.43535797e-01 5.64642025e-02] [7.46854835e-01 5.64642025e-02 9.43535797e-01] [7.53145165e-01 9.43535797e-01 4.43535797e-01] [5.56464203e-01 5.64642025e-02 7.53145165e-01] [4.43535797e-01 4.43535797e-01 2.53145165e-01] [9.43535797e-01 5.56464203e-01 2.46854835e-01] [2.53145165e-01 5.64642025e-02 5.64642025e-02] [7.46854835e-01 4.43535797e-01 5.56464203e-01] [2.46854835e-01 5.56464203e-01 9.43535797e-01] [5.56464203e-01 7.53145165e-01 5.64642025e-02] [9.43535797e-01 2.53145165e-01 9.43535797e-01] [4.43535797e-01 7.46854835e-01 5.56464203e-01] [3.06464203e-01 3.06464203e-01 9.96854835e-01] [6.93535797e-01 1.93535797e-01 4.96854835e-01] [8.06464203e-01 6.93535797e-01 5.03145165e-01] [3.06464203e-01 3.14516460e-03 6.93535797e-01] [6.93535797e-01 4.96854835e-01 1.93535797e-01] [8.06464203e-01 9.96854835e-01 8.06464203e-01] [3.14516460e-03 3.06464203e-01 6.93535797e-01] [5.03145165e-01 6.93535797e-01 8.06464203e-01] [9.96854835e-01 1.93535797e-01 1.93535797e-01] [8.06464203e-01 8.06464203e-01 9.96854835e-01] [3.06464203e-01 6.93535797e-01 3.14516460e-03] [5.03145165e-01 8.06464203e-01 6.93535797e-01] [3.14516460e-03 6.93535797e-01 3.06464203e-01] [3.06464203e-01 9.96854835e-01 3.06464203e-01] [8.06464203e-01 5.03145165e-01 6.93535797e-01] [9.43535797e-01 9.43535797e-01 2.53145165e-01] [4.43535797e-01 5.56464203e-01 7.46854835e-01] [9.43535797e-01 2.46854835e-01 5.56464203e-01] [4.43535797e-01 2.53145165e-01 4.43535797e-01] [2.46854835e-01 9.43535797e-01 5.56464203e-01] [7.46854835e-01 5.56464203e-01 4.43535797e-01] [5.64642025e-02 5.56464203e-01 7.53145165e-01] [5.56464203e-01 4.43535797e-01 7.46854835e-01] [7.53145165e-01 5.56464203e-01 5.64642025e-02] [2.53145165e-01 4.43535797e-01 4.43535797e-01] [5.64642025e-02 2.53145165e-01 5.64642025e-02] [5.56464203e-01 7.46854835e-01 4.43535797e-01] [1.93535797e-01 6.93535797e-01 4.96854835e-01] [6.93535797e-01 3.06464203e-01 3.14516460e-03] [6.93535797e-01 3.14516460e-03 3.06464203e-01] [1.93535797e-01 9.96854835e-01 1.93535797e-01] [9.96854835e-01 3.06464203e-01 3.06464203e-01] [4.96854835e-01 6.93535797e-01 1.93535797e-01] [6.93535797e-01 8.06464203e-01 5.03145165e-01] [9.96854835e-01 8.06464203e-01 8.06464203e-01] [6.93535797e-01 5.03145165e-01 8.06464203e-01] [5.56464203e-01 9.43535797e-01 2.46854835e-01] [5.56464203e-01 2.46854835e-01 9.43535797e-01] [2.53145165e-01 9.43535797e-01 9.43535797e-01] [5.64642025e-02 5.64642025e-02 2.53145165e-01] [7.53145165e-01 5.64642025e-02 5.56464203e-01] [5.64642025e-02 7.53145165e-01 5.56464203e-01] [1.93535797e-01 1.93535797e-01 9.96854835e-01] [1.93535797e-01 4.96854835e-01 6.93535797e-01] [4.96854835e-01 1.93535797e-01 6.93535797e-01]] cellpar = Cell([[15.429440494224123, -1.1988228368795185e-32, -4.0922451383752166e-32], [-2.6007847468332755e-33, 15.429440494224123, 6.631416130982981e-19], [-2.8892519814864205e-32, 6.631416130983165e-19, 15.429440494224123]]) forces = [[-1.58485448e-32 8.71669963e-32 6.33941791e-32] [-1.70371856e-31 1.70288572e-50 3.96213620e-31] [-9.50912687e-32 -1.58485448e-31 1.26788358e-31] [ 1.26788358e-31 -5.94320429e-32 1.58485448e-32] [ 3.96213620e-32 -5.54699067e-32 2.53576717e-31] [-1.90182537e-31 -8.71669963e-32 -3.74634858e-51] [-3.16970896e-32 -2.53576717e-31 -1.26788358e-31] [ 1.03015541e-31 -1.58485448e-31 7.92427239e-33] [ 1.28498703e-09 1.28498703e-09 1.28498703e-09] [-1.28498703e-09 -1.28498703e-09 1.28498703e-09] [-1.28498703e-09 1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 -1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 1.28498703e-09 -1.28498703e-09] [-1.28498703e-09 -1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 -1.28498703e-09 1.28498703e-09] [-1.28498703e-09 1.28498703e-09 1.28498703e-09] [ 1.28498703e-09 1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 -1.28498703e-09 1.28498703e-09] [-1.28498703e-09 1.28498703e-09 1.28498703e-09] [-1.28498703e-09 -1.28498703e-09 1.28498703e-09] [-1.28498703e-09 1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 -1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 1.28498703e-09 1.28498703e-09] [-1.28498703e-09 -1.28498703e-09 1.28498703e-09] [-1.28498703e-09 1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 1.28498703e-09 -1.28498703e-09] [-1.28498703e-09 -1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 -1.28498703e-09 1.28498703e-09] [ 1.28498703e-09 1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 -1.28498703e-09 1.28498703e-09] [-1.28498703e-09 -1.28498703e-09 1.28498703e-09] [-1.28498703e-09 1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 1.28498703e-09 1.28498703e-09] [ 1.28498703e-09 -1.28498703e-09 -1.28498703e-09] [-1.28498703e-09 -1.28498703e-09 -1.28498703e-09] [-1.28498703e-09 1.28498703e-09 1.28498703e-09] [-1.28498703e-09 1.28498703e-09 1.28498703e-09] [ 1.28498703e-09 -1.28498703e-09 -1.28498703e-09] [ 1.28498703e-09 1.28498703e-09 1.28498703e-09] [-1.28498703e-09 -1.28498703e-09 -1.28498703e-09] [-3.93288926e-09 -3.93288926e-09 1.26024437e-09] [ 3.93288926e-09 3.93288926e-09 1.26024437e-09] [ 3.93288926e-09 -3.93288926e-09 -1.26024437e-09] [-3.93288926e-09 3.93288926e-09 -1.26024437e-09] [ 1.26024437e-09 -3.93288926e-09 -3.93288926e-09] [ 1.26024437e-09 3.93288926e-09 3.93288926e-09] [-1.26024437e-09 3.93288926e-09 -3.93288926e-09] [-1.26024437e-09 -3.93288926e-09 3.93288926e-09] [-3.93288926e-09 1.26024437e-09 -3.93288926e-09] [ 3.93288926e-09 1.26024437e-09 3.93288926e-09] [-3.93288926e-09 -1.26024437e-09 3.93288926e-09] [ 3.93288926e-09 -1.26024437e-09 -3.93288926e-09] [-3.93288926e-09 -3.93288926e-09 -1.26024437e-09] [ 3.93288926e-09 3.93288926e-09 -1.26024437e-09] [-3.93288926e-09 3.93288926e-09 1.26024437e-09] [ 3.93288926e-09 -3.93288926e-09 1.26024437e-09] [-3.93288926e-09 1.26024437e-09 3.93288926e-09] [ 3.93288926e-09 1.26024437e-09 -3.93288926e-09] [ 3.93288926e-09 -1.26024437e-09 3.93288926e-09] [-3.93288926e-09 -1.26024437e-09 -3.93288926e-09] [ 1.26024437e-09 -3.93288926e-09 3.93288926e-09] [ 1.26024437e-09 3.93288926e-09 -3.93288926e-09] [-1.26024437e-09 -3.93288926e-09 -3.93288926e-09] [-1.26024437e-09 3.93288926e-09 3.93288926e-09] [-3.93288926e-09 -3.93288926e-09 -1.26024437e-09] [-3.93288926e-09 3.93288926e-09 1.26024437e-09] [ 3.93288926e-09 -3.93288926e-09 1.26024437e-09] [-1.26024437e-09 -3.93288926e-09 -3.93288926e-09] [ 1.26024437e-09 -3.93288926e-09 3.93288926e-09] [ 1.26024437e-09 3.93288926e-09 -3.93288926e-09] [-3.93288926e-09 -1.26024437e-09 -3.93288926e-09] [ 3.93288926e-09 1.26024437e-09 -3.93288926e-09] [-3.93288926e-09 1.26024437e-09 3.93288926e-09] [ 3.93288926e-09 3.93288926e-09 1.26024437e-09] [ 3.93288926e-09 -3.93288926e-09 -1.26024437e-09] [-3.93288926e-09 3.93288926e-09 -1.26024437e-09] [ 3.93288926e-09 -1.26024437e-09 -3.93288926e-09] [-3.93288926e-09 -1.26024437e-09 3.93288926e-09] [ 3.93288926e-09 1.26024437e-09 3.93288926e-09] [-1.26024437e-09 3.93288926e-09 -3.93288926e-09] [-1.26024437e-09 -3.93288926e-09 3.93288926e-09] [ 1.26024437e-09 3.93288926e-09 3.93288926e-09] [-3.93288926e-09 -3.93288926e-09 1.26024437e-09] [ 3.93288926e-09 3.93288926e-09 1.26024437e-09] [ 3.93288926e-09 -3.93288926e-09 -1.26024437e-09] [ 1.26024437e-09 -3.93288926e-09 -3.93288926e-09] [-1.26024437e-09 3.93288926e-09 -3.93288926e-09] [-1.26024437e-09 -3.93288926e-09 3.93288926e-09] [-3.93288926e-09 1.26024437e-09 -3.93288926e-09] [ 3.93288926e-09 1.26024437e-09 3.93288926e-09] [ 3.93288926e-09 -1.26024437e-09 -3.93288926e-09] [-3.93288926e-09 -3.93288926e-09 -1.26024437e-09] [ 3.93288926e-09 3.93288926e-09 -1.26024437e-09] [-3.93288926e-09 3.93288926e-09 1.26024437e-09] [-3.93288926e-09 1.26024437e-09 3.93288926e-09] [ 3.93288926e-09 -1.26024437e-09 3.93288926e-09] [-3.93288926e-09 -1.26024437e-09 -3.93288926e-09] [ 1.26024437e-09 -3.93288926e-09 3.93288926e-09] [ 1.26024437e-09 3.93288926e-09 -3.93288926e-09] [-1.26024437e-09 3.93288926e-09 3.93288926e-09] [-3.93288926e-09 -3.93288926e-09 -1.26024437e-09] [-3.93288926e-09 3.93288926e-09 1.26024437e-09] [ 1.26024437e-09 -3.93288926e-09 3.93288926e-09] [ 1.26024437e-09 3.93288926e-09 -3.93288926e-09] [-3.93288926e-09 -1.26024437e-09 -3.93288926e-09] [-3.93288926e-09 1.26024437e-09 3.93288926e-09] [ 3.93288926e-09 3.93288926e-09 1.26024437e-09] [ 3.93288926e-09 -3.93288926e-09 -1.26024437e-09] [ 3.93288926e-09 -1.26024437e-09 -3.93288926e-09] [ 3.93288926e-09 1.26024437e-09 3.93288926e-09] [-1.26024437e-09 3.93288926e-09 -3.93288926e-09] [-1.26024437e-09 -3.93288926e-09 3.93288926e-09] [-3.93288926e-09 -3.93288926e-09 1.26024437e-09] [-3.93288926e-09 3.93288926e-09 -1.26024437e-09] [ 1.26024437e-09 -3.93288926e-09 -3.93288926e-09] [ 1.26024437e-09 3.93288926e-09 3.93288926e-09] [-3.93288926e-09 1.26024437e-09 -3.93288926e-09] [-3.93288926e-09 -1.26024437e-09 3.93288926e-09] [ 3.93288926e-09 3.93288926e-09 -1.26024437e-09] [ 3.93288926e-09 -3.93288926e-09 1.26024437e-09] [ 3.93288926e-09 1.26024437e-09 -3.93288926e-09] [ 3.93288926e-09 -1.26024437e-09 3.93288926e-09] [-1.26024437e-09 -3.93288926e-09 -3.93288926e-09] [-1.26024437e-09 3.93288926e-09 3.93288926e-09] [ 3.93288926e-09 -3.93288926e-09 1.26024437e-09] [-1.26024437e-09 -3.93288926e-09 -3.93288926e-09] [ 3.93288926e-09 1.26024437e-09 -3.93288926e-09] [-3.93288926e-09 3.93288926e-09 -1.26024437e-09] [-3.93288926e-09 -1.26024437e-09 3.93288926e-09] [ 1.26024437e-09 3.93288926e-09 3.93288926e-09] [-3.93288926e-09 -3.93288926e-09 1.26024437e-09] [ 1.26024437e-09 -3.93288926e-09 -3.93288926e-09] [-3.93288926e-09 1.26024437e-09 -3.93288926e-09] [ 3.93288926e-09 3.93288926e-09 -1.26024437e-09] [ 3.93288926e-09 -1.26024437e-09 3.93288926e-09] [-1.26024437e-09 3.93288926e-09 3.93288926e-09]] stress = [-1.22619892e-11 -1.22619892e-11 -1.22619892e-11 -4.47848133e-28 -1.12081479e-59 -1.06113529e-61] energy per atom = -3.3485729680178045 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.34192638 0.34192638 0.34192638] [0.69248263 0.69248263 0.49542266]] spacegroup = 227 cell = [[15.4152, 0, 0], [0, 15.4152, 0], [0, 0, 15.4152]] ========================================= Step Time Energy fmax BFGS: 0 15:44:36 -516.635155 0.378253 BFGS: 1 15:44:36 -516.683116 0.377160 BFGS: 2 15:44:37 -516.781022 0.369372 BFGS: 3 15:44:37 -516.788102 0.367529 BFGS: 4 15:44:37 -516.834988 0.355764 BFGS: 5 15:44:37 -516.880776 0.344169 BFGS: 6 15:44:38 -516.926351 0.332683 BFGS: 7 15:44:38 -516.971695 0.321273 BFGS: 8 15:44:38 -517.016619 0.309918 BFGS: 9 15:44:39 -517.060911 0.298603 BFGS: 10 15:44:39 -517.104375 0.287316 BFGS: 11 15:44:39 -517.146847 0.276048 BFGS: 12 15:44:40 -517.188189 0.264792 BFGS: 13 15:44:40 -517.228289 0.253543 BFGS: 14 15:44:40 -517.267058 0.242295 BFGS: 15 15:44:41 -517.304423 0.231045 BFGS: 16 15:44:41 -517.340325 0.219788 BFGS: 17 15:44:41 -517.374713 0.208521 BFGS: 18 15:44:41 -517.407544 0.197242 BFGS: 19 15:44:42 -517.438781 0.185949 BFGS: 20 15:44:42 -517.468390 0.174639 BFGS: 21 15:44:42 -517.496339 0.163311 BFGS: 22 15:44:43 -517.522599 0.151962 BFGS: 23 15:44:43 -517.547142 0.140592 BFGS: 24 15:44:43 -517.569942 0.129199 BFGS: 25 15:44:43 -517.590973 0.117783 BFGS: 26 15:44:43 -517.610209 0.106344 BFGS: 27 15:44:44 -517.627625 0.094879 BFGS: 28 15:44:44 -517.643197 0.083388 BFGS: 29 15:44:44 -517.656899 0.071872 BFGS: 30 15:44:45 -517.668706 0.060332 BFGS: 31 15:44:45 -517.678592 0.048768 BFGS: 32 15:44:45 -517.686529 0.037181 BFGS: 33 15:44:45 -517.692488 0.025576 BFGS: 34 15:44:46 -517.696434 0.014419 BFGS: 35 15:44:46 -517.698326 0.007219 BFGS: 36 15:44:46 -517.698513 0.003913 BFGS: 37 15:44:47 -517.698543 0.003058 BFGS: 38 15:44:47 -517.698617 0.000815 BFGS: 39 15:44:47 -517.698621 0.000192 BFGS: 40 15:44:48 -517.698622 0.000067 BFGS: 41 15:44:48 -517.698622 0.000044 BFGS: 42 15:44:48 -517.698622 0.000019 BFGS: 43 15:44:48 -517.698622 0.000007 BFGS: 44 15:44:49 -517.698622 0.000003 BFGS: 45 15:44:49 -517.698622 0.000002 BFGS: 46 15:44:49 -517.698622 0.000001 BFGS: 47 15:44:49 -517.698622 0.000000 BFGS: 48 15:44:50 -517.698622 0.000000 BFGS: 49 15:44:50 -517.698622 0.000000 Minimization converged after 49 steps. Maximum force component: 1.5178944230004333e-09 eV/Angstrom Maximum stress component: 1.7788339731170368e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.70371978e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [3.41681231e-01 3.41681231e-01 3.41681231e-01] [6.58318769e-01 1.58318769e-01 8.41681231e-01] [1.58318769e-01 8.41681231e-01 6.58318769e-01] [8.41681231e-01 6.58318769e-01 1.58318769e-01] [9.16812311e-02 5.91681231e-01 4.08318769e-01] [9.08318769e-01 9.08318769e-01 9.08318769e-01] [5.91681231e-01 4.08318769e-01 9.16812311e-02] [4.08318769e-01 9.16812311e-02 5.91681231e-01] [5.91681231e-01 9.16812311e-02 4.08318769e-01] [9.16812311e-02 4.08318769e-01 5.91681231e-01] [4.08318769e-01 5.91681231e-01 9.16812311e-02] [1.58318769e-01 6.58318769e-01 8.41681231e-01] [6.58318769e-01 8.41681231e-01 1.58318769e-01] [8.41681231e-01 1.58318769e-01 6.58318769e-01] [3.41681231e-01 8.41681231e-01 8.41681231e-01] [6.58318769e-01 6.58318769e-01 3.41681231e-01] [1.58318769e-01 3.41681231e-01 1.58318769e-01] [9.16812311e-02 9.16812311e-02 9.08318769e-01] [9.08318769e-01 4.08318769e-01 4.08318769e-01] [5.91681231e-01 9.08318769e-01 5.91681231e-01] [5.91681231e-01 5.91681231e-01 9.08318769e-01] [9.16812311e-02 9.08318769e-01 9.16812311e-02] [1.58318769e-01 1.58318769e-01 3.41681231e-01] [6.58318769e-01 3.41681231e-01 6.58318769e-01] [8.41681231e-01 3.41681231e-01 8.41681231e-01] [3.41681231e-01 6.58318769e-01 6.58318769e-01] [4.08318769e-01 9.08318769e-01 4.08318769e-01] [9.08318769e-01 9.16812311e-02 9.16812311e-02] [9.08318769e-01 5.91681231e-01 5.91681231e-01] [3.41681231e-01 1.58318769e-01 1.58318769e-01] [8.41681231e-01 8.41681231e-01 3.41681231e-01] [4.08318769e-01 4.08318769e-01 9.08318769e-01] [6.92069396e-01 6.92069396e-01 4.95883862e-01] [3.07930604e-01 8.07930604e-01 9.95883862e-01] [8.07930604e-01 1.92069396e-01 5.04116138e-01] [1.92069396e-01 3.07930604e-01 4.11613805e-03] [4.95883862e-01 6.92069396e-01 6.92069396e-01] [9.95883862e-01 3.07930604e-01 8.07930604e-01] [5.04116138e-01 8.07930604e-01 1.92069396e-01] [4.11613805e-03 1.92069396e-01 3.07930604e-01] [6.92069396e-01 4.95883862e-01 6.92069396e-01] [8.07930604e-01 9.95883862e-01 3.07930604e-01] [1.92069396e-01 5.04116138e-01 8.07930604e-01] [3.07930604e-01 4.11613805e-03 1.92069396e-01] [4.42069396e-01 9.42069396e-01 2.54116138e-01] [5.57930604e-01 5.57930604e-01 7.54116138e-01] [9.42069396e-01 5.79306036e-02 2.45883862e-01] [5.79306036e-02 4.42069396e-01 7.45883862e-01] [4.42069396e-01 7.45883862e-01 5.79306036e-02] [5.79306036e-02 2.45883862e-01 9.42069396e-01] [5.57930604e-01 7.54116138e-01 5.57930604e-01] [9.42069396e-01 2.54116138e-01 4.42069396e-01] [2.45883862e-01 9.42069396e-01 5.79306036e-02] [7.45883862e-01 5.79306036e-02 4.42069396e-01] [2.54116138e-01 4.42069396e-01 9.42069396e-01] [7.54116138e-01 5.57930604e-01 5.57930604e-01] [9.42069396e-01 4.42069396e-01 2.54116138e-01] [4.42069396e-01 5.79306036e-02 7.45883862e-01] [5.79306036e-02 9.42069396e-01 2.45883862e-01] [2.54116138e-01 9.42069396e-01 4.42069396e-01] [7.45883862e-01 4.42069396e-01 5.79306036e-02] [2.45883862e-01 5.79306036e-02 9.42069396e-01] [4.42069396e-01 2.54116138e-01 9.42069396e-01] [5.79306036e-02 7.45883862e-01 4.42069396e-01] [9.42069396e-01 2.45883862e-01 5.79306036e-02] [8.07930604e-01 3.07930604e-01 9.95883862e-01] [3.07930604e-01 1.92069396e-01 4.11613805e-03] [1.92069396e-01 8.07930604e-01 5.04116138e-01] [8.07930604e-01 5.04116138e-01 1.92069396e-01] [1.92069396e-01 4.11613805e-03 3.07930604e-01] [3.07930604e-01 9.95883862e-01 8.07930604e-01] [4.11613805e-03 3.07930604e-01 1.92069396e-01] [5.04116138e-01 1.92069396e-01 8.07930604e-01] [9.95883862e-01 8.07930604e-01 3.07930604e-01] [6.92069396e-01 1.92069396e-01 9.95883862e-01] [3.07930604e-01 3.07930604e-01 4.95883862e-01] [8.07930604e-01 6.92069396e-01 4.11613805e-03] [4.95883862e-01 1.92069396e-01 1.92069396e-01] [5.04116138e-01 3.07930604e-01 6.92069396e-01] [4.11613805e-03 6.92069396e-01 8.07930604e-01] [6.92069396e-01 9.95883862e-01 1.92069396e-01] [8.07930604e-01 4.95883862e-01 8.07930604e-01] [3.07930604e-01 5.04116138e-01 6.92069396e-01] [4.42069396e-01 4.42069396e-01 7.54116138e-01] [5.57930604e-01 5.79306036e-02 2.54116138e-01] [9.42069396e-01 5.57930604e-01 7.45883862e-01] [4.42069396e-01 2.45883862e-01 5.57930604e-01] [5.57930604e-01 2.54116138e-01 5.79306036e-02] [9.42069396e-01 7.54116138e-01 9.42069396e-01] [2.45883862e-01 4.42069396e-01 5.57930604e-01] [7.45883862e-01 5.57930604e-01 9.42069396e-01] [7.54116138e-01 5.79306036e-02 5.79306036e-02] [9.42069396e-01 9.42069396e-01 7.54116138e-01] [4.42069396e-01 5.57930604e-01 2.45883862e-01] [7.45883862e-01 9.42069396e-01 5.57930604e-01] [2.45883862e-01 5.57930604e-01 4.42069396e-01] [4.42069396e-01 7.54116138e-01 4.42069396e-01] [9.42069396e-01 7.45883862e-01 5.57930604e-01] [8.07930604e-01 8.07930604e-01 4.95883862e-01] [3.07930604e-01 6.92069396e-01 5.04116138e-01] [8.07930604e-01 4.11613805e-03 6.92069396e-01] [3.07930604e-01 4.95883862e-01 3.07930604e-01] [4.11613805e-03 8.07930604e-01 6.92069396e-01] [5.04116138e-01 6.92069396e-01 3.07930604e-01] [1.92069396e-01 6.92069396e-01 9.95883862e-01] [6.92069396e-01 3.07930604e-01 5.04116138e-01] [9.95883862e-01 6.92069396e-01 1.92069396e-01] [4.95883862e-01 3.07930604e-01 3.07930604e-01] [1.92069396e-01 4.95883862e-01 1.92069396e-01] [6.92069396e-01 5.04116138e-01 3.07930604e-01] [5.79306036e-02 5.57930604e-01 2.54116138e-01] [5.57930604e-01 4.42069396e-01 2.45883862e-01] [5.57930604e-01 2.45883862e-01 4.42069396e-01] [5.79306036e-02 7.54116138e-01 5.79306036e-02] [7.54116138e-01 4.42069396e-01 4.42069396e-01] [2.54116138e-01 5.57930604e-01 5.79306036e-02] [5.57930604e-01 9.42069396e-01 7.45883862e-01] [7.54116138e-01 9.42069396e-01 9.42069396e-01] [5.57930604e-01 7.45883862e-01 9.42069396e-01] [6.92069396e-01 8.07930604e-01 4.11613805e-03] [6.92069396e-01 4.11613805e-03 8.07930604e-01] [4.95883862e-01 8.07930604e-01 8.07930604e-01] [1.92069396e-01 1.92069396e-01 4.95883862e-01] [9.95883862e-01 1.92069396e-01 6.92069396e-01] [1.92069396e-01 9.95883862e-01 6.92069396e-01] [5.79306036e-02 5.79306036e-02 7.54116138e-01] [5.79306036e-02 2.54116138e-01 5.57930604e-01] [2.54116138e-01 5.79306036e-02 5.57930604e-01]] cellpar = Cell([[15.227717182251464, 6.736366017015619e-33, -2.049482806430748e-33], [-2.595721806765878e-32, 15.227717182251464, -2.684950840688102e-18], [2.0502940782851728e-33, -2.684950840688059e-18, 15.227717182251464]]) forces = [[ 3.12826843e-31 1.00104590e-30 -7.35143080e-31] [ 3.12826843e-32 -2.34620132e-31 7.50784423e-31] [ 2.81544158e-31 5.47446975e-31 -1.00104590e-30] [-3.12826843e-32 -1.72054764e-30 5.31805633e-31] [-1.48592750e-31 1.22002469e-30 -3.12826843e-32] [-1.56413421e-31 3.12826843e-32 4.84881606e-31] [ 3.44109527e-31 -5.31805633e-31 -4.06674896e-31] [-2.50261474e-31 -7.50784423e-31 6.10012343e-31] [ 4.59417561e-10 4.59417561e-10 4.59417561e-10] [-4.59417561e-10 -4.59417561e-10 4.59417561e-10] [-4.59417561e-10 4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 -4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 4.59417561e-10 -4.59417561e-10] [-4.59417561e-10 -4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 -4.59417561e-10 4.59417561e-10] [-4.59417561e-10 4.59417561e-10 4.59417561e-10] [ 4.59417561e-10 4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 -4.59417561e-10 4.59417561e-10] [-4.59417561e-10 4.59417561e-10 4.59417561e-10] [-4.59417561e-10 -4.59417561e-10 4.59417561e-10] [-4.59417561e-10 4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 -4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 4.59417561e-10 4.59417561e-10] [-4.59417561e-10 -4.59417561e-10 4.59417561e-10] [-4.59417561e-10 4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 4.59417561e-10 -4.59417561e-10] [-4.59417561e-10 -4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 -4.59417561e-10 4.59417561e-10] [ 4.59417561e-10 4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 -4.59417561e-10 4.59417561e-10] [-4.59417561e-10 -4.59417561e-10 4.59417561e-10] [-4.59417561e-10 4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 4.59417561e-10 4.59417561e-10] [ 4.59417561e-10 -4.59417561e-10 -4.59417561e-10] [-4.59417561e-10 -4.59417561e-10 -4.59417561e-10] [-4.59417561e-10 4.59417561e-10 4.59417561e-10] [-4.59417561e-10 4.59417561e-10 4.59417561e-10] [ 4.59417561e-10 -4.59417561e-10 -4.59417561e-10] [ 4.59417561e-10 4.59417561e-10 4.59417561e-10] [-4.59417561e-10 -4.59417561e-10 -4.59417561e-10] [ 1.51789442e-09 1.51789442e-09 -1.22602510e-09] [-1.51789442e-09 -1.51789442e-09 -1.22602510e-09] [-1.51789442e-09 1.51789442e-09 1.22602510e-09] [ 1.51789442e-09 -1.51789442e-09 1.22602510e-09] [-1.22602510e-09 1.51789442e-09 1.51789442e-09] [-1.22602510e-09 -1.51789442e-09 -1.51789442e-09] [ 1.22602510e-09 -1.51789442e-09 1.51789442e-09] [ 1.22602510e-09 1.51789442e-09 -1.51789442e-09] [ 1.51789442e-09 -1.22602510e-09 1.51789442e-09] [-1.51789442e-09 -1.22602510e-09 -1.51789442e-09] [ 1.51789442e-09 1.22602510e-09 -1.51789442e-09] [-1.51789442e-09 1.22602510e-09 1.51789442e-09] [ 1.51789442e-09 1.51789442e-09 1.22602510e-09] [-1.51789442e-09 -1.51789442e-09 1.22602510e-09] [ 1.51789442e-09 -1.51789442e-09 -1.22602510e-09] [-1.51789442e-09 1.51789442e-09 -1.22602510e-09] [ 1.51789442e-09 -1.22602510e-09 -1.51789442e-09] [-1.51789442e-09 -1.22602510e-09 1.51789442e-09] [-1.51789442e-09 1.22602510e-09 -1.51789442e-09] [ 1.51789442e-09 1.22602510e-09 1.51789442e-09] [-1.22602510e-09 1.51789442e-09 -1.51789442e-09] [-1.22602510e-09 -1.51789442e-09 1.51789442e-09] [ 1.22602510e-09 1.51789442e-09 1.51789442e-09] [ 1.22602510e-09 -1.51789442e-09 -1.51789442e-09] [ 1.51789442e-09 1.51789442e-09 1.22602510e-09] [ 1.51789442e-09 -1.51789442e-09 -1.22602510e-09] [-1.51789442e-09 1.51789442e-09 -1.22602510e-09] [ 1.22602510e-09 1.51789442e-09 1.51789442e-09] [-1.22602510e-09 1.51789442e-09 -1.51789442e-09] [-1.22602510e-09 -1.51789442e-09 1.51789442e-09] [ 1.51789442e-09 1.22602510e-09 1.51789442e-09] [-1.51789442e-09 -1.22602510e-09 1.51789442e-09] [ 1.51789442e-09 -1.22602510e-09 -1.51789442e-09] [-1.51789442e-09 -1.51789442e-09 -1.22602510e-09] [-1.51789442e-09 1.51789442e-09 1.22602510e-09] [ 1.51789442e-09 -1.51789442e-09 1.22602510e-09] [-1.51789442e-09 1.22602510e-09 1.51789442e-09] [ 1.51789442e-09 1.22602510e-09 -1.51789442e-09] [-1.51789442e-09 -1.22602510e-09 -1.51789442e-09] [ 1.22602510e-09 -1.51789442e-09 1.51789442e-09] [ 1.22602510e-09 1.51789442e-09 -1.51789442e-09] [-1.22602510e-09 -1.51789442e-09 -1.51789442e-09] [ 1.51789442e-09 1.51789442e-09 -1.22602510e-09] [-1.51789442e-09 -1.51789442e-09 -1.22602510e-09] [-1.51789442e-09 1.51789442e-09 1.22602510e-09] [-1.22602510e-09 1.51789442e-09 1.51789442e-09] [ 1.22602510e-09 -1.51789442e-09 1.51789442e-09] [ 1.22602510e-09 1.51789442e-09 -1.51789442e-09] [ 1.51789442e-09 -1.22602510e-09 1.51789442e-09] [-1.51789442e-09 -1.22602510e-09 -1.51789442e-09] [-1.51789442e-09 1.22602510e-09 1.51789442e-09] [ 1.51789442e-09 1.51789442e-09 1.22602510e-09] [-1.51789442e-09 -1.51789442e-09 1.22602510e-09] [ 1.51789442e-09 -1.51789442e-09 -1.22602510e-09] [ 1.51789442e-09 -1.22602510e-09 -1.51789442e-09] [-1.51789442e-09 1.22602510e-09 -1.51789442e-09] [ 1.51789442e-09 1.22602510e-09 1.51789442e-09] [-1.22602510e-09 1.51789442e-09 -1.51789442e-09] [-1.22602510e-09 -1.51789442e-09 1.51789442e-09] [ 1.22602510e-09 -1.51789442e-09 -1.51789442e-09] [ 1.51789442e-09 1.51789442e-09 1.22602510e-09] [ 1.51789442e-09 -1.51789442e-09 -1.22602510e-09] [-1.22602510e-09 1.51789442e-09 -1.51789442e-09] [-1.22602510e-09 -1.51789442e-09 1.51789442e-09] [ 1.51789442e-09 1.22602510e-09 1.51789442e-09] [ 1.51789442e-09 -1.22602510e-09 -1.51789442e-09] [-1.51789442e-09 -1.51789442e-09 -1.22602510e-09] [-1.51789442e-09 1.51789442e-09 1.22602510e-09] [-1.51789442e-09 1.22602510e-09 1.51789442e-09] [-1.51789442e-09 -1.22602510e-09 -1.51789442e-09] [ 1.22602510e-09 -1.51789442e-09 1.51789442e-09] [ 1.22602510e-09 1.51789442e-09 -1.51789442e-09] [ 1.51789442e-09 1.51789442e-09 -1.22602510e-09] [ 1.51789442e-09 -1.51789442e-09 1.22602510e-09] [-1.22602510e-09 1.51789442e-09 1.51789442e-09] [-1.22602510e-09 -1.51789442e-09 -1.51789442e-09] [ 1.51789442e-09 -1.22602510e-09 1.51789442e-09] [ 1.51789442e-09 1.22602510e-09 -1.51789442e-09] [-1.51789442e-09 -1.51789442e-09 1.22602510e-09] [-1.51789442e-09 1.51789442e-09 -1.22602510e-09] [-1.51789442e-09 -1.22602510e-09 1.51789442e-09] [-1.51789442e-09 1.22602510e-09 -1.51789442e-09] [ 1.22602510e-09 1.51789442e-09 1.51789442e-09] [ 1.22602510e-09 -1.51789442e-09 -1.51789442e-09] [-1.51789442e-09 1.51789442e-09 -1.22602510e-09] [ 1.22602510e-09 1.51789442e-09 1.51789442e-09] [-1.51789442e-09 -1.22602510e-09 1.51789442e-09] [ 1.51789442e-09 -1.51789442e-09 1.22602510e-09] [ 1.51789442e-09 1.22602510e-09 -1.51789442e-09] [-1.22602510e-09 -1.51789442e-09 -1.51789442e-09] [ 1.51789442e-09 1.51789442e-09 -1.22602510e-09] [-1.22602510e-09 1.51789442e-09 1.51789442e-09] [ 1.51789442e-09 -1.22602510e-09 1.51789442e-09] [-1.51789442e-09 -1.51789442e-09 1.22602510e-09] [-1.51789442e-09 1.22602510e-09 -1.51789442e-09] [ 1.22602510e-09 -1.51789442e-09 -1.51789442e-09]] stress = [-1.77883397e-11 -1.77883397e-11 -1.77883397e-11 2.89675074e-31 -7.08553345e-61 5.31195751e-61] energy per atom = -3.8066075115026345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1