element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 09:42:29 -407.423864 0.881565 BFGS: 1 09:42:29 -407.713293 0.568388 BFGS: 2 09:42:29 -407.956263 0.322618 BFGS: 3 09:42:29 -408.013846 0.281399 BFGS: 4 09:42:29 -408.112630 0.168549 BFGS: 5 09:42:29 -408.128454 0.151764 BFGS: 6 09:42:29 -408.146695 0.140215 BFGS: 7 09:42:29 -408.156849 0.134385 BFGS: 8 09:42:29 -408.168461 0.131034 BFGS: 9 09:42:29 -408.181748 0.136421 BFGS: 10 09:42:30 -408.199185 0.134762 BFGS: 11 09:42:30 -408.212357 0.114255 BFGS: 12 09:42:30 -408.219287 0.078193 BFGS: 13 09:42:30 -408.222136 0.076932 BFGS: 14 09:42:30 -408.223578 0.077183 BFGS: 15 09:42:30 -408.224875 0.076733 BFGS: 16 09:42:31 -408.225655 0.075726 BFGS: 17 09:42:31 -408.226415 0.074071 BFGS: 18 09:42:31 -408.227273 0.071649 BFGS: 19 09:42:31 -408.228342 0.068068 BFGS: 20 09:42:31 -408.229660 0.063038 BFGS: 21 09:42:31 -408.231437 0.055400 BFGS: 22 09:42:32 -408.233764 0.046377 BFGS: 23 09:42:32 -408.236204 0.044625 BFGS: 24 09:42:32 -408.237939 0.030633 BFGS: 25 09:42:32 -408.238839 0.024502 BFGS: 26 09:42:32 -408.239325 0.025485 BFGS: 27 09:42:32 -408.239643 0.025844 BFGS: 28 09:42:32 -408.239823 0.025905 BFGS: 29 09:42:32 -408.239910 0.025830 BFGS: 30 09:42:32 -408.239969 0.025690 BFGS: 31 09:42:32 -408.240029 0.025462 BFGS: 32 09:42:32 -408.240092 0.025126 BFGS: 33 09:42:33 -408.240162 0.024649 BFGS: 34 09:42:33 -408.240249 0.023912 BFGS: 35 09:42:33 -408.240369 0.022681 BFGS: 36 09:42:33 -408.240524 0.020766 BFGS: 37 09:42:33 -408.240698 0.018259 BFGS: 38 09:42:33 -408.240878 0.015448 BFGS: 39 09:42:33 -408.241071 0.018956 BFGS: 40 09:42:33 -408.241291 0.020725 BFGS: 41 09:42:33 -408.241532 0.017418 BFGS: 42 09:42:33 -408.241758 0.011776 BFGS: 43 09:42:33 -408.241940 0.010837 BFGS: 44 09:42:34 -408.242064 0.010545 BFGS: 45 09:42:34 -408.242130 0.006882 BFGS: 46 09:42:34 -408.242153 0.004666 BFGS: 47 09:42:34 -408.242160 0.004883 BFGS: 48 09:42:34 -408.242163 0.004938 BFGS: 49 09:42:34 -408.242165 0.004894 BFGS: 50 09:42:34 -408.242168 0.004763 BFGS: 51 09:42:34 -408.242172 0.004694 BFGS: 52 09:42:34 -408.242183 0.004460 BFGS: 53 09:42:34 -408.242203 0.007022 BFGS: 54 09:42:34 -408.242236 0.008840 BFGS: 55 09:42:34 -408.242273 0.007584 BFGS: 56 09:42:35 -408.242293 0.003713 BFGS: 57 09:42:35 -408.242299 0.001232 BFGS: 58 09:42:35 -408.242300 0.000686 BFGS: 59 09:42:35 -408.242300 0.000363 BFGS: 60 09:42:36 -408.242300 0.000170 BFGS: 61 09:42:36 -408.242300 0.000056 BFGS: 62 09:42:36 -408.242300 0.000017 BFGS: 63 09:42:36 -408.242300 0.000006 BFGS: 64 09:42:36 -408.242300 0.000002 BFGS: 65 09:42:36 -408.242300 0.000001 BFGS: 66 09:42:36 -408.242300 0.000000 BFGS: 67 09:42:36 -408.242300 0.000000 BFGS: 68 09:42:36 -408.242300 0.000000 BFGS: 69 09:42:36 -408.242300 0.000000 Minimization converged after 69 steps. Maximum force component: 6.969349219260179e-09 eV/Angstrom Maximum stress component: 1.0789260815813671e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.47555927e-01 2.50000000e-01] [0.00000000e+00 8.52444073e-01 7.50000000e-01] [5.00000000e-01 6.47555927e-01 2.50000000e-01] [5.00000000e-01 3.52444073e-01 7.50000000e-01] [3.94172004e-01 1.38122874e-16 4.51097748e-37] [6.05827996e-01 1.38122874e-16 5.00000000e-01] [8.94172004e-01 5.00000000e-01 2.67243103e-37] [1.05827996e-01 5.00000000e-01 5.00000000e-01] [6.05827996e-01 1.38122874e-16 8.22903443e-38] [3.94172004e-01 1.38122874e-16 5.00000000e-01] [1.05827996e-01 5.00000000e-01 1.46942534e-37] [8.94172004e-01 5.00000000e-01 5.00000000e-01] [8.13747196e-37 7.51167542e-01 5.61771015e-01] [1.97163941e-36 2.48832458e-01 6.17710147e-02] [5.17303790e-37 7.51167542e-01 9.38228985e-01] [4.24176279e-37 2.48832458e-01 4.38228985e-01] [5.00000000e-01 2.51167542e-01 5.61771015e-01] [5.00000000e-01 7.48832458e-01 6.17710147e-02] [5.00000000e-01 2.51167542e-01 9.38228985e-01] [5.00000000e-01 7.48832458e-01 4.38228985e-01] [1.32135679e-36 5.77707097e-01 6.26678550e-01] [2.73665446e-37 4.22292903e-01 1.26678550e-01] [0.00000000e+00 5.77707097e-01 8.73321450e-01] [9.51463272e-38 4.22292903e-01 3.73321450e-01] [5.00000000e-01 7.77070974e-02 6.26678550e-01] [5.00000000e-01 9.22292903e-01 1.26678550e-01] [5.00000000e-01 7.77070974e-02 8.73321450e-01] [5.00000000e-01 9.22292903e-01 3.73321450e-01] [1.13295070e-01 4.53275030e-02 2.50000000e-01] [8.86704930e-01 9.54672497e-01 7.50000000e-01] [8.86704930e-01 4.53275030e-02 2.50000000e-01] [1.13295070e-01 9.54672497e-01 7.50000000e-01] [6.13295070e-01 5.45327503e-01 2.50000000e-01] [3.86704930e-01 4.54672497e-01 7.50000000e-01] [3.86704930e-01 5.45327503e-01 2.50000000e-01] [6.13295070e-01 4.54672497e-01 7.50000000e-01] [4.29976422e-01 3.72778586e-01 2.50000000e-01] [5.70023578e-01 6.27221414e-01 7.50000000e-01] [5.70023578e-01 3.72778586e-01 2.50000000e-01] [4.29976422e-01 6.27221414e-01 7.50000000e-01] [9.29976422e-01 8.72778586e-01 2.50000000e-01] [7.00235783e-02 1.27221414e-01 7.50000000e-01] [7.00235783e-02 8.72778586e-01 2.50000000e-01] [9.29976422e-01 1.27221414e-01 7.50000000e-01] [6.16591999e-01 2.89406038e-01 4.39581577e-01] [3.83408001e-01 7.10593962e-01 9.39581577e-01] [3.83408001e-01 2.89406038e-01 6.04184233e-02] [6.16591999e-01 7.10593962e-01 5.60418423e-01] [1.16591999e-01 7.89406038e-01 4.39581577e-01] [8.83408001e-01 2.10593962e-01 9.39581577e-01] [8.83408001e-01 7.89406038e-01 6.04184233e-02] [1.16591999e-01 2.10593962e-01 5.60418423e-01] [3.83408001e-01 7.10593962e-01 5.60418423e-01] [6.16591999e-01 2.89406038e-01 6.04184233e-02] [6.16591999e-01 7.10593962e-01 9.39581577e-01] [3.83408001e-01 2.89406038e-01 4.39581577e-01] [8.83408001e-01 2.10593962e-01 5.60418423e-01] [1.16591999e-01 7.89406038e-01 6.04184233e-02] [1.16591999e-01 2.10593962e-01 9.39581577e-01] [8.83408001e-01 7.89406038e-01 4.39581577e-01] [6.80049303e-01 1.27079530e-01 3.73678717e-01] [3.19950697e-01 8.72920470e-01 8.73678717e-01] [3.19950697e-01 1.27079530e-01 1.26321283e-01] [6.80049303e-01 8.72920470e-01 6.26321283e-01] [1.80049303e-01 6.27079530e-01 3.73678717e-01] [8.19950697e-01 3.72920470e-01 8.73678717e-01] [8.19950697e-01 6.27079530e-01 1.26321283e-01] [1.80049303e-01 3.72920470e-01 6.26321283e-01] [3.19950697e-01 8.72920470e-01 6.26321283e-01] [6.80049303e-01 1.27079530e-01 1.26321283e-01] [6.80049303e-01 8.72920470e-01 8.73678717e-01] [3.19950697e-01 1.27079530e-01 3.73678717e-01] [8.19950697e-01 3.72920470e-01 6.26321283e-01] [1.80049303e-01 6.27079530e-01 1.26321283e-01] [1.80049303e-01 3.72920470e-01 8.73678717e-01] [8.19950697e-01 6.27079530e-01 3.73678717e-01] [8.11785749e-01 8.05614871e-02 4.39803745e-01] [1.88214251e-01 9.19438513e-01 9.39803745e-01] [1.88214251e-01 8.05614871e-02 6.01962554e-02] [8.11785749e-01 9.19438513e-01 5.60196255e-01] [3.11785749e-01 5.80561487e-01 4.39803745e-01] [6.88214251e-01 4.19438513e-01 9.39803745e-01] [6.88214251e-01 5.80561487e-01 6.01962554e-02] [3.11785749e-01 4.19438513e-01 5.60196255e-01] [1.88214251e-01 9.19438513e-01 5.60196255e-01] [8.11785749e-01 8.05614871e-02 6.01962554e-02] [8.11785749e-01 9.19438513e-01 9.39803745e-01] [1.88214251e-01 8.05614871e-02 4.39803745e-01] [6.88214251e-01 4.19438513e-01 5.60196255e-01] [3.11785749e-01 5.80561487e-01 6.01962554e-02] [3.11785749e-01 4.19438513e-01 9.39803745e-01] [6.88214251e-01 5.80561487e-01 4.39803745e-01]] cellpar = Cell([[16.868900637779735, 5.081562527854194e-37, 0.0], [-7.512780060125485e-39, 12.860505799705093, 0.0], [0.0, 0.0, 10.062270647478039]]) forces = [[-1.08307331e-48 1.85402347e-09 0.00000000e+00] [ 1.08307331e-48 -1.85402347e-09 0.00000000e+00] [-1.08307331e-48 1.85402347e-09 -1.55033827e-32] [ 1.08307331e-48 -1.85402347e-09 0.00000000e+00] [-3.80436751e-09 3.17035945e-31 0.00000000e+00] [ 3.80436751e-09 -3.17035945e-31 -4.96108246e-31] [-3.80436751e-09 -1.14602201e-46 1.24027061e-31] [ 3.80436751e-09 1.14602201e-46 -4.96108246e-31] [ 3.80436751e-09 1.14602201e-46 2.48054123e-31] [-3.80436751e-09 1.58517973e-31 0.00000000e+00] [ 3.80436751e-09 1.14602201e-46 3.72081184e-31] [-3.80436751e-09 -1.14602201e-46 0.00000000e+00] [-3.89860864e-49 6.67370516e-10 -1.69781685e-09] [ 3.89860864e-49 -6.67370516e-10 -1.69781685e-09] [-3.89860864e-49 6.67370516e-10 1.69781685e-09] [ 3.89860864e-49 -6.67370516e-10 1.69781685e-09] [-3.89860864e-49 6.67370516e-10 -1.69781685e-09] [ 3.89860864e-49 -6.67370516e-10 -1.69781685e-09] [-3.89860864e-49 6.67370516e-10 1.69781685e-09] [ 3.89860864e-49 -6.67370516e-10 1.69781685e-09] [-1.07063606e-48 1.83273318e-09 6.96934922e-09] [ 1.07063606e-48 -1.83273318e-09 6.96934922e-09] [-1.07063606e-48 1.83273318e-09 -6.96934922e-09] [ 1.07063606e-48 -1.83273318e-09 -6.96934922e-09] [-1.07063606e-48 1.83273318e-09 6.96934922e-09] [ 1.07063606e-48 -1.83273318e-09 6.96934922e-09] [ 2.07925254e-31 1.83273318e-09 -6.96934922e-09] [ 1.07063606e-48 -1.83273318e-09 -6.96934922e-09] [ 1.89144013e-09 1.27609734e-09 9.92216491e-31] [-1.89144013e-09 -1.27609734e-09 -2.48054123e-31] [-1.89144013e-09 1.27609734e-09 0.00000000e+00] [ 1.89144013e-09 -1.27609734e-09 -7.44162369e-31] [ 1.89144013e-09 1.27609734e-09 9.92216491e-31] [-1.89144013e-09 -1.27609734e-09 -4.96108246e-31] [-1.89144013e-09 1.27609734e-09 0.00000000e+00] [ 1.89144013e-09 -1.27609734e-09 -4.96108246e-31] [ 1.06074379e-09 -1.07797643e-09 -4.96108246e-31] [-1.06074379e-09 1.07797643e-09 4.96108246e-31] [-1.06074379e-09 -1.07797643e-09 -3.72081184e-31] [ 1.06074379e-09 1.07797643e-09 4.96108246e-31] [ 1.06074379e-09 -1.07797643e-09 -6.20135307e-31] [-1.06074379e-09 1.07797643e-09 4.96108246e-31] [-1.06074379e-09 -1.07797643e-09 -3.72081184e-31] [ 1.06074379e-09 1.07797643e-09 4.96108246e-31] [-3.88372159e-10 5.78593967e-10 1.70042153e-10] [ 3.88372159e-10 -5.78593967e-10 1.70042153e-10] [ 3.88372159e-10 5.78593967e-10 -1.70042153e-10] [-3.88372159e-10 -5.78593967e-10 -1.70042153e-10] [-3.88372159e-10 5.78593967e-10 1.70042153e-10] [ 3.88372159e-10 -5.78593967e-10 1.70042153e-10] [ 3.88372159e-10 5.78593967e-10 -1.70042153e-10] [-3.88372159e-10 -5.78593967e-10 -1.70042153e-10] [ 3.88372159e-10 -5.78593967e-10 -1.70042153e-10] [-3.88372159e-10 5.78593967e-10 -1.70042153e-10] [-3.88372159e-10 -5.78593967e-10 1.70042153e-10] [ 3.88372159e-10 5.78593967e-10 1.70042153e-10] [ 3.88372159e-10 -5.78593967e-10 -1.70042153e-10] [-3.88372159e-10 5.78593967e-10 -1.70042153e-10] [-3.88372159e-10 -5.78593967e-10 1.70042153e-10] [ 3.88372159e-10 5.78593967e-10 1.70042153e-10] [-4.65475594e-10 -7.71715956e-10 -7.80464864e-10] [ 4.65475594e-10 7.71715956e-10 -7.80464864e-10] [ 4.65475594e-10 -7.71715956e-10 7.80464864e-10] [-4.65475594e-10 7.71715956e-10 7.80464864e-10] [-4.65475594e-10 -7.71715956e-10 -7.80464864e-10] [ 4.65475594e-10 7.71715956e-10 -7.80464864e-10] [ 4.65475594e-10 -7.71715956e-10 7.80464864e-10] [-4.65475594e-10 7.71715956e-10 7.80464864e-10] [ 4.65475594e-10 7.71715956e-10 7.80464864e-10] [-4.65475594e-10 -7.71715956e-10 7.80464864e-10] [-4.65475594e-10 7.71715956e-10 -7.80464864e-10] [ 4.65475594e-10 -7.71715956e-10 -7.80464864e-10] [ 4.65475594e-10 7.71715956e-10 7.80464864e-10] [-4.65475594e-10 -7.71715956e-10 7.80464864e-10] [-4.65475594e-10 7.71715956e-10 -7.80464864e-10] [ 4.65475594e-10 -7.71715956e-10 -7.80464864e-10] [ 2.18439439e-10 -1.01977664e-09 2.63528091e-10] [-2.18439439e-10 1.01977664e-09 2.63528091e-10] [-2.18439439e-10 -1.01977664e-09 -2.63528091e-10] [ 2.18439439e-10 1.01977664e-09 -2.63528091e-10] [ 2.18439439e-10 -1.01977664e-09 2.63528091e-10] [-2.18439439e-10 1.01977664e-09 2.63528091e-10] [-2.18439439e-10 -1.01977664e-09 -2.63528091e-10] [ 2.18439439e-10 1.01977664e-09 -2.63528091e-10] [-2.18439439e-10 1.01977664e-09 -2.63528091e-10] [ 2.18439439e-10 -1.01977664e-09 -2.63528091e-10] [ 2.18439439e-10 1.01977664e-09 2.63528091e-10] [-2.18439439e-10 -1.01977664e-09 2.63528091e-10] [-2.18439439e-10 1.01977664e-09 -2.63528091e-10] [ 2.18439439e-10 -1.01977664e-09 -2.63528091e-10] [ 2.18439439e-10 1.01977664e-09 2.63528091e-10] [-2.18439439e-10 -1.01977664e-09 2.63528091e-10]] stress = [-1.07892608e-11 -2.91368534e-12 -7.00323963e-12 0.00000000e+00 0.00000000e+00 -5.31351192e-51] energy per atom = -4.4374163054031355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0