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: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== 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 15:54:52 -418.480941 0.590242 BFGS: 1 15:54:52 -418.618872 0.421221 BFGS: 2 15:54:52 -418.725000 0.270034 BFGS: 3 15:54:52 -418.735057 0.267736 BFGS: 4 15:54:52 -418.756114 0.246848 BFGS: 5 15:54:52 -418.762649 0.237362 BFGS: 6 15:54:52 -418.775592 0.221036 BFGS: 7 15:54:52 -418.783467 0.216313 BFGS: 8 15:54:52 -418.790320 0.216638 BFGS: 9 15:54:52 -418.796430 0.216576 BFGS: 10 15:54:52 -418.805754 0.210251 BFGS: 11 15:54:52 -418.816511 0.195050 BFGS: 12 15:54:52 -418.827148 0.175028 BFGS: 13 15:54:52 -418.837343 0.152460 BFGS: 14 15:54:53 -418.846481 0.128906 BFGS: 15 15:54:53 -418.854010 0.105489 BFGS: 16 15:54:53 -418.859549 0.083317 BFGS: 17 15:54:53 -418.862510 0.072907 BFGS: 18 15:54:53 -418.865044 0.070228 BFGS: 19 15:54:53 -418.867675 0.071986 BFGS: 20 15:54:53 -418.870235 0.073849 BFGS: 21 15:54:53 -418.873197 0.071729 BFGS: 22 15:54:53 -418.876132 0.063192 BFGS: 23 15:54:53 -418.878779 0.050326 BFGS: 24 15:54:53 -418.881166 0.045038 BFGS: 25 15:54:53 -418.883406 0.039995 BFGS: 26 15:54:53 -418.885136 0.043829 BFGS: 27 15:54:53 -418.886105 0.041930 BFGS: 28 15:54:53 -418.886652 0.043285 BFGS: 29 15:54:53 -418.887208 0.044629 BFGS: 30 15:54:53 -418.888012 0.046654 BFGS: 31 15:54:53 -418.889058 0.049222 BFGS: 32 15:54:53 -418.890191 0.051522 BFGS: 33 15:54:53 -418.891291 0.052793 BFGS: 34 15:54:53 -418.892416 0.053008 BFGS: 35 15:54:53 -418.893625 0.052459 BFGS: 36 15:54:53 -418.894809 0.051625 BFGS: 37 15:54:53 -418.895867 0.050994 BFGS: 38 15:54:53 -418.896926 0.054317 BFGS: 39 15:54:53 -418.898292 0.051298 BFGS: 40 15:54:53 -418.900190 0.055468 BFGS: 41 15:54:53 -418.902223 0.054085 BFGS: 42 15:54:53 -418.904183 0.043398 BFGS: 43 15:54:53 -418.905780 0.046993 BFGS: 44 15:54:53 -418.906978 0.042810 BFGS: 45 15:54:53 -418.908684 0.056596 BFGS: 46 15:54:53 -418.910802 0.074256 BFGS: 47 15:54:53 -418.913321 0.074435 BFGS: 48 15:54:53 -418.915538 0.060219 BFGS: 49 15:54:53 -418.917475 0.039060 BFGS: 50 15:54:53 -418.919023 0.029604 BFGS: 51 15:54:53 -418.919918 0.025847 BFGS: 52 15:54:53 -418.920392 0.018685 BFGS: 53 15:54:53 -418.920752 0.013773 BFGS: 54 15:54:53 -418.920919 0.012397 BFGS: 55 15:54:53 -418.921029 0.010726 BFGS: 56 15:54:53 -418.921087 0.006402 BFGS: 57 15:54:53 -418.921116 0.004159 BFGS: 58 15:54:53 -418.921128 0.004011 BFGS: 59 15:54:53 -418.921132 0.003971 BFGS: 60 15:54:53 -418.921133 0.003977 BFGS: 61 15:54:53 -418.921134 0.003986 BFGS: 62 15:54:53 -418.921136 0.003984 BFGS: 63 15:54:54 -418.921139 0.003937 BFGS: 64 15:54:54 -418.921148 0.004781 BFGS: 65 15:54:54 -418.921165 0.006472 BFGS: 66 15:54:54 -418.921194 0.006974 BFGS: 67 15:54:54 -418.921223 0.005192 BFGS: 68 15:54:54 -418.921236 0.002280 BFGS: 69 15:54:54 -418.921238 0.000548 BFGS: 70 15:54:54 -418.921239 0.000177 BFGS: 71 15:54:54 -418.921239 0.000091 BFGS: 72 15:54:54 -418.921239 0.000025 BFGS: 73 15:54:54 -418.921239 0.000009 BFGS: 74 15:54:54 -418.921239 0.000004 BFGS: 75 15:54:54 -418.921239 0.000001 BFGS: 76 15:54:54 -418.921239 0.000000 BFGS: 77 15:54:54 -418.921239 0.000000 BFGS: 78 15:54:54 -418.921239 0.000000 BFGS: 79 15:54:54 -418.921239 0.000000 BFGS: 80 15:54:54 -418.921239 0.000000 Minimization converged after 80 steps. Maximum force component: 6.940834873536175e-09 eV/Angstrom Maximum stress component: 1.7783600515728946e-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 1.45162394e-01 2.50000000e-01] [0.00000000e+00 8.54837606e-01 7.50000000e-01] [5.00000000e-01 6.45162394e-01 2.50000000e-01] [5.00000000e-01 3.54837606e-01 7.50000000e-01] [3.97002706e-01 1.38122874e-16 0.00000000e+00] [6.02997294e-01 1.38122874e-16 5.00000000e-01] [8.97002706e-01 5.00000000e-01 0.00000000e+00] [1.02997294e-01 5.00000000e-01 5.00000000e-01] [6.02997294e-01 1.38122874e-16 0.00000000e+00] [3.97002706e-01 1.38122874e-16 5.00000000e-01] [1.02997294e-01 5.00000000e-01 0.00000000e+00] [8.97002706e-01 5.00000000e-01 5.00000000e-01] [5.52298304e-37 7.53012565e-01 5.60743506e-01] [0.00000000e+00 2.46987435e-01 6.07435060e-02] [0.00000000e+00 7.53012565e-01 9.39256494e-01] [0.00000000e+00 2.46987435e-01 4.39256494e-01] [5.00000000e-01 2.53012565e-01 5.60743506e-01] [5.00000000e-01 7.46987435e-01 6.07435060e-02] [5.00000000e-01 2.53012565e-01 9.39256494e-01] [5.00000000e-01 7.46987435e-01 4.39256494e-01] [4.44916186e-38 5.81336976e-01 6.29871773e-01] [0.00000000e+00 4.18663024e-01 1.29871773e-01] [7.17054469e-37 5.81336976e-01 8.70128227e-01] [8.65819294e-37 4.18663024e-01 3.70128227e-01] [5.00000000e-01 8.13369763e-02 6.29871773e-01] [5.00000000e-01 9.18663024e-01 1.29871773e-01] [5.00000000e-01 8.13369763e-02 8.70128227e-01] [5.00000000e-01 9.18663024e-01 3.70128227e-01] [1.15525832e-01 4.34536012e-02 2.50000000e-01] [8.84474168e-01 9.56546399e-01 7.50000000e-01] [8.84474168e-01 4.34536012e-02 2.50000000e-01] [1.15525832e-01 9.56546399e-01 7.50000000e-01] [6.15525832e-01 5.43453601e-01 2.50000000e-01] [3.84474168e-01 4.56546399e-01 7.50000000e-01] [3.84474168e-01 5.43453601e-01 2.50000000e-01] [6.15525832e-01 4.56546399e-01 7.50000000e-01] [4.28718915e-01 3.71194962e-01 2.50000000e-01] [5.71281085e-01 6.28805038e-01 7.50000000e-01] [5.71281085e-01 3.71194962e-01 2.50000000e-01] [4.28718915e-01 6.28805038e-01 7.50000000e-01] [9.28718915e-01 8.71194962e-01 2.50000000e-01] [7.12810852e-02 1.28805038e-01 7.50000000e-01] [7.12810852e-02 8.71194962e-01 2.50000000e-01] [9.28718915e-01 1.28805038e-01 7.50000000e-01] [6.19950977e-01 2.88097847e-01 4.40457958e-01] [3.80049023e-01 7.11902153e-01 9.40457958e-01] [3.80049023e-01 2.88097847e-01 5.95420420e-02] [6.19950977e-01 7.11902153e-01 5.59542042e-01] [1.19950977e-01 7.88097847e-01 4.40457958e-01] [8.80049023e-01 2.11902153e-01 9.40457958e-01] [8.80049023e-01 7.88097847e-01 5.95420420e-02] [1.19950977e-01 2.11902153e-01 5.59542042e-01] [3.80049023e-01 7.11902153e-01 5.59542042e-01] [6.19950977e-01 2.88097847e-01 5.95420420e-02] [6.19950977e-01 7.11902153e-01 9.40457958e-01] [3.80049023e-01 2.88097847e-01 4.40457958e-01] [8.80049023e-01 2.11902153e-01 5.59542042e-01] [1.19950977e-01 7.88097847e-01 5.95420420e-02] [1.19950977e-01 2.11902153e-01 9.40457958e-01] [8.80049023e-01 7.88097847e-01 4.40457958e-01] [6.75672850e-01 1.24938643e-01 3.70702626e-01] [3.24327150e-01 8.75061357e-01 8.70702626e-01] [3.24327150e-01 1.24938643e-01 1.29297374e-01] [6.75672850e-01 8.75061357e-01 6.29297374e-01] [1.75672850e-01 6.24938643e-01 3.70702626e-01] [8.24327150e-01 3.75061357e-01 8.70702626e-01] [8.24327150e-01 6.24938643e-01 1.29297374e-01] [1.75672850e-01 3.75061357e-01 6.29297374e-01] [3.24327150e-01 8.75061357e-01 6.29297374e-01] [6.75672850e-01 1.24938643e-01 1.29297374e-01] [6.75672850e-01 8.75061357e-01 8.70702626e-01] [3.24327150e-01 1.24938643e-01 3.70702626e-01] [8.24327150e-01 3.75061357e-01 6.29297374e-01] [1.75672850e-01 6.24938643e-01 1.29297374e-01] [1.75672850e-01 3.75061357e-01 8.70702626e-01] [8.24327150e-01 6.24938643e-01 3.70702626e-01] [8.08416885e-01 8.00199934e-02 4.40461366e-01] [1.91583115e-01 9.19980007e-01 9.40461366e-01] [1.91583115e-01 8.00199934e-02 5.95386338e-02] [8.08416885e-01 9.19980007e-01 5.59538634e-01] [3.08416885e-01 5.80019993e-01 4.40461366e-01] [6.91583115e-01 4.19980007e-01 9.40461366e-01] [6.91583115e-01 5.80019993e-01 5.95386338e-02] [3.08416885e-01 4.19980007e-01 5.59538634e-01] [1.91583115e-01 9.19980007e-01 5.59538634e-01] [8.08416885e-01 8.00199934e-02 5.95386338e-02] [8.08416885e-01 9.19980007e-01 9.40461366e-01] [1.91583115e-01 8.00199934e-02 4.40461366e-01] [6.91583115e-01 4.19980007e-01 5.59538634e-01] [3.08416885e-01 5.80019993e-01 5.95386338e-02] [3.08416885e-01 4.19980007e-01 9.40461366e-01] [6.91583115e-01 5.80019993e-01 4.40461366e-01]] cellpar = Cell([[16.551226659279976, 6.318472170440943e-37, 0.0], [-4.786857821100923e-37, 12.886496679133762, 0.0], [0.0, 0.0, 10.037894786998473]]) forces = [[ 2.57826394e-46 -6.94083487e-09 0.00000000e+00] [-2.57826394e-46 6.94083487e-09 0.00000000e+00] [ 2.57826394e-46 -6.94083487e-09 0.00000000e+00] [-2.57826394e-46 6.94083487e-09 0.00000000e+00] [-4.95095494e-09 -1.89003943e-46 2.47453212e-31] [ 4.95095494e-09 -3.17676670e-31 -3.09316514e-32] [-4.95095494e-09 -1.89003943e-46 2.47453212e-31] [ 4.95095494e-09 -3.17676670e-31 0.00000000e+00] [ 4.95095494e-09 1.89003943e-46 -2.47453212e-31] [-4.95095494e-09 3.17676670e-31 -9.27949543e-32] [ 4.95095494e-09 1.89003943e-46 -2.47453212e-31] [-4.95095494e-09 2.38257502e-31 -1.23726606e-31] [-4.08019239e-31 -4.77842689e-09 -2.07588940e-09] [ 4.08019239e-31 4.77842689e-09 -2.07588940e-09] [ 1.77500920e-46 -4.77842689e-09 2.07588940e-09] [-1.77500920e-46 4.77842689e-09 2.07588940e-09] [-4.08019239e-31 -4.77842689e-09 -2.07588940e-09] [ 2.04009619e-31 4.77842689e-09 -2.07588940e-09] [ 1.77500920e-46 -4.77842689e-09 2.07588940e-09] [-1.77500920e-46 4.77842689e-09 2.07588940e-09] [ 1.02004810e-31 3.31936935e-09 1.54692305e-09] [-2.04009619e-31 -3.31936935e-09 1.54692305e-09] [ 1.02004810e-31 3.31936935e-09 -1.54692305e-09] [-1.02004810e-31 -3.31936935e-09 -1.54692305e-09] [-1.23302318e-46 3.31936935e-09 1.54692305e-09] [-4.08019239e-31 -3.31936935e-09 1.54692305e-09] [-1.23302318e-46 3.31936935e-09 -1.54692305e-09] [ 1.23302318e-46 -3.31936935e-09 -1.54692305e-09] [-5.69692750e-09 -1.14668166e-09 9.89812846e-31] [ 5.69692750e-09 1.14668166e-09 -2.47453212e-31] [ 5.69692750e-09 -1.14668166e-09 0.00000000e+00] [-5.69692750e-09 1.14668166e-09 -4.94906423e-31] [-5.69692750e-09 -1.14668166e-09 9.89812846e-31] [ 5.69692750e-09 1.14668166e-09 0.00000000e+00] [ 5.69692750e-09 -1.14668166e-09 0.00000000e+00] [-5.69692750e-09 1.14668166e-09 -4.94906423e-31] [-4.38478518e-09 2.33280698e-09 0.00000000e+00] [ 4.38478518e-09 -2.33280698e-09 0.00000000e+00] [ 4.38478518e-09 2.33280698e-09 0.00000000e+00] [-4.38478518e-09 -2.33280698e-09 0.00000000e+00] [-4.38478518e-09 2.33280698e-09 0.00000000e+00] [ 4.38478518e-09 -2.33280698e-09 0.00000000e+00] [ 4.38478518e-09 2.33280698e-09 0.00000000e+00] [-4.38478518e-09 -2.33280698e-09 0.00000000e+00] [-1.81071992e-10 1.22853343e-09 1.06194029e-09] [ 1.81071992e-10 -1.22853343e-09 1.06194029e-09] [ 1.81071992e-10 1.22853343e-09 -1.06194029e-09] [-1.81071992e-10 -1.22853343e-09 -1.06194029e-09] [-1.81071992e-10 1.22853343e-09 1.06194029e-09] [ 1.81071992e-10 -1.22853343e-09 1.06194029e-09] [ 1.81071992e-10 1.22853343e-09 -1.06194029e-09] [-1.81071992e-10 -1.22853343e-09 -1.06194029e-09] [ 1.81071992e-10 -1.22853343e-09 -1.06194029e-09] [-1.81071992e-10 1.22853343e-09 -1.06194029e-09] [-1.81071992e-10 -1.22853343e-09 1.06194029e-09] [ 1.81071992e-10 1.22853343e-09 1.06194029e-09] [ 1.81071992e-10 -1.22853343e-09 -1.06194029e-09] [-1.81071992e-10 1.22853343e-09 -1.06194029e-09] [-1.81071992e-10 -1.22853343e-09 1.06194029e-09] [ 1.81071992e-10 1.22853343e-09 1.06194029e-09] [-1.15227391e-09 -1.49366491e-09 1.90959578e-09] [ 1.15227391e-09 1.49366491e-09 1.90959578e-09] [ 1.15227391e-09 -1.49366491e-09 -1.90959578e-09] [-1.15227391e-09 1.49366491e-09 -1.90959578e-09] [-1.15227391e-09 -1.49366491e-09 1.90959578e-09] [ 1.15227391e-09 1.49366491e-09 1.90959578e-09] [ 1.15227391e-09 -1.49366491e-09 -1.90959578e-09] [-1.15227391e-09 1.49366491e-09 -1.90959578e-09] [ 1.15227391e-09 1.49366491e-09 -1.90959578e-09] [-1.15227391e-09 -1.49366491e-09 -1.90959578e-09] [-1.15227391e-09 1.49366491e-09 1.90959578e-09] [ 1.15227391e-09 -1.49366491e-09 1.90959578e-09] [ 1.15227391e-09 1.49366491e-09 -1.90959578e-09] [-1.15227391e-09 -1.49366491e-09 -1.90959578e-09] [-1.15227391e-09 1.49366491e-09 1.90959578e-09] [ 1.15227391e-09 -1.49366491e-09 1.90959578e-09] [-8.93741142e-10 -4.63109208e-10 3.18122094e-09] [ 8.93741142e-10 4.63109208e-10 3.18122094e-09] [ 8.93741142e-10 -4.63109208e-10 -3.18122094e-09] [-8.93741142e-10 4.63109208e-10 -3.18122094e-09] [-8.93741142e-10 -4.63109208e-10 3.18122094e-09] [ 8.93741142e-10 4.63109208e-10 3.18122094e-09] [ 8.93741142e-10 -4.63109208e-10 -3.18122094e-09] [-8.93741142e-10 4.63109208e-10 -3.18122094e-09] [ 8.93741142e-10 4.63109208e-10 -3.18122094e-09] [-8.93741142e-10 -4.63109208e-10 -3.18122094e-09] [-8.93741142e-10 4.63109208e-10 3.18122094e-09] [ 8.93741142e-10 -4.63109208e-10 3.18122094e-09] [ 8.93741142e-10 4.63109208e-10 -3.18122094e-09] [-8.93741142e-10 -4.63109208e-10 -3.18122094e-09] [-8.93741142e-10 4.63109208e-10 3.18122094e-09] [ 8.93741142e-10 -4.63109208e-10 3.18122094e-09]] stress = [-1.77836005e-11 -6.93220212e-13 -1.45282546e-12 0.00000000e+00 0.00000000e+00 -5.77903610e-35] energy per atom = -4.553491724127889 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0