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_001 ==== 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 18:26:37 -442.833664 1.5465 BFGS: 1 18:26:38 -444.022521 1.5560 BFGS: 2 18:26:38 -446.571259 1.5088 BFGS: 3 18:26:38 -448.842348 1.3272 BFGS: 4 18:26:38 -450.668510 1.0055 BFGS: 5 18:26:39 -451.920596 0.5759 BFGS: 6 18:26:39 -452.619554 0.5360 BFGS: 7 18:26:40 -453.007152 0.5307 BFGS: 8 18:26:40 -453.837317 0.4127 BFGS: 9 18:26:40 -454.437600 0.3313 BFGS: 10 18:26:41 -454.614016 0.2826 BFGS: 11 18:26:41 -454.667726 0.2853 BFGS: 12 18:26:42 -454.692985 0.2879 BFGS: 13 18:26:42 -454.749599 0.2960 BFGS: 14 18:26:43 -454.770032 0.2989 BFGS: 15 18:26:43 -454.780900 0.2987 BFGS: 16 18:26:44 -454.793006 0.2960 BFGS: 17 18:26:44 -454.820012 0.2877 BFGS: 18 18:26:45 -454.848450 0.2786 BFGS: 19 18:26:45 -454.879000 0.2690 BFGS: 20 18:26:46 -454.911113 0.2590 BFGS: 21 18:26:46 -454.944227 0.2489 BFGS: 22 18:26:47 -454.977862 0.2386 BFGS: 23 18:26:47 -455.011603 0.2281 BFGS: 24 18:26:48 -455.045090 0.2175 BFGS: 25 18:26:48 -455.078010 0.2069 BFGS: 26 18:26:49 -455.110092 0.1961 BFGS: 27 18:26:49 -455.141109 0.1852 BFGS: 28 18:26:50 -455.170873 0.1743 BFGS: 29 18:26:50 -455.199227 0.1632 BFGS: 30 18:26:51 -455.226044 0.1522 BFGS: 31 18:26:51 -455.251223 0.1410 BFGS: 32 18:26:52 -455.274680 0.1298 BFGS: 33 18:26:52 -455.296348 0.1186 BFGS: 34 18:26:53 -455.316172 0.1073 BFGS: 35 18:26:53 -455.334107 0.0960 BFGS: 36 18:26:54 -455.350115 0.0846 BFGS: 37 18:26:54 -455.364162 0.0731 BFGS: 38 18:26:55 -455.376220 0.0616 BFGS: 39 18:26:55 -455.386264 0.0501 BFGS: 40 18:26:56 -455.394269 0.0385 BFGS: 41 18:26:56 -455.400212 0.0269 BFGS: 42 18:26:57 -455.404070 0.0152 BFGS: 43 18:26:57 -455.405816 0.0043 BFGS: 44 18:26:57 -455.405923 0.0006 BFGS: 45 18:26:58 -455.405923 0.0004 BFGS: 46 18:26:58 -455.405924 0.0000 BFGS: 47 18:26:59 -455.405924 0.0000 BFGS: 48 18:26:59 -455.405924 0.0000 BFGS: 49 18:27:00 -455.405924 0.0000 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 18:29:01 -516.635155 0.3783 BFGS: 1 18:29:01 -516.683116 0.3772 BFGS: 2 18:29:02 -516.781022 0.3694 BFGS: 3 18:29:02 -516.788102 0.3675 BFGS: 4 18:29:03 -516.834988 0.3558 BFGS: 5 18:29:04 -516.880776 0.3442 BFGS: 6 18:29:04 -516.926351 0.3327 BFGS: 7 18:29:05 -516.971695 0.3213 BFGS: 8 18:29:05 -517.016619 0.3099 BFGS: 9 18:29:06 -517.060911 0.2986 BFGS: 10 18:29:06 -517.104375 0.2873 BFGS: 11 18:29:07 -517.146847 0.2760 BFGS: 12 18:29:07 -517.188189 0.2648 BFGS: 13 18:29:08 -517.228289 0.2535 BFGS: 14 18:29:09 -517.267058 0.2423 BFGS: 15 18:29:09 -517.304423 0.2310 BFGS: 16 18:29:10 -517.340325 0.2198 BFGS: 17 18:29:10 -517.374713 0.2085 BFGS: 18 18:29:11 -517.407544 0.1972 BFGS: 19 18:29:11 -517.438781 0.1859 BFGS: 20 18:29:12 -517.468390 0.1746 BFGS: 21 18:29:12 -517.496339 0.1633 BFGS: 22 18:29:13 -517.522599 0.1520 BFGS: 23 18:29:13 -517.547142 0.1406 BFGS: 24 18:29:14 -517.569942 0.1292 BFGS: 25 18:29:14 -517.590973 0.1178 BFGS: 26 18:29:15 -517.610209 0.1063 BFGS: 27 18:29:15 -517.627625 0.0949 BFGS: 28 18:29:16 -517.643197 0.0834 BFGS: 29 18:29:16 -517.656899 0.0719 BFGS: 30 18:29:16 -517.668706 0.0603 BFGS: 31 18:29:17 -517.678592 0.0488 BFGS: 32 18:29:18 -517.686529 0.0372 BFGS: 33 18:29:19 -517.692488 0.0256 BFGS: 34 18:29:20 -517.696434 0.0144 BFGS: 35 18:29:20 -517.698326 0.0072 BFGS: 36 18:29:21 -517.698513 0.0039 BFGS: 37 18:29:21 -517.698543 0.0031 BFGS: 38 18:29:22 -517.698617 0.0008 BFGS: 39 18:29:23 -517.698621 0.0002 BFGS: 40 18:29:23 -517.698622 0.0001 BFGS: 41 18:29:24 -517.698622 0.0000 BFGS: 42 18:29:24 -517.698622 0.0000 BFGS: 43 18:29:25 -517.698622 0.0000 BFGS: 44 18:29:25 -517.698622 0.0000 BFGS: 45 18:29:26 -517.698622 0.0000 BFGS: 46 18:29:26 -517.698622 0.0000 BFGS: 47 18:29:27 -517.698622 0.0000 BFGS: 48 18:29:27 -517.698622 0.0000 BFGS: 49 18:29:27 -517.698622 0.0000 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