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 16:46:16 -418.480941 0.5902 BFGS: 1 16:46:16 -418.618872 0.4212 BFGS: 2 16:46:16 -418.725000 0.2700 BFGS: 3 16:46:16 -418.735057 0.2677 BFGS: 4 16:46:16 -418.756114 0.2468 BFGS: 5 16:46:16 -418.762649 0.2374 BFGS: 6 16:46:16 -418.775592 0.2210 BFGS: 7 16:46:16 -418.783467 0.2163 BFGS: 8 16:46:17 -418.790320 0.2166 BFGS: 9 16:46:17 -418.796430 0.2166 BFGS: 10 16:46:17 -418.805754 0.2103 BFGS: 11 16:46:17 -418.816511 0.1951 BFGS: 12 16:46:17 -418.827148 0.1750 BFGS: 13 16:46:17 -418.837343 0.1525 BFGS: 14 16:46:17 -418.846481 0.1289 BFGS: 15 16:46:17 -418.854010 0.1055 BFGS: 16 16:46:17 -418.859549 0.0833 BFGS: 17 16:46:17 -418.862510 0.0729 BFGS: 18 16:46:17 -418.865044 0.0702 BFGS: 19 16:46:17 -418.867675 0.0720 BFGS: 20 16:46:17 -418.870235 0.0738 BFGS: 21 16:46:17 -418.873197 0.0717 BFGS: 22 16:46:17 -418.876132 0.0632 BFGS: 23 16:46:17 -418.878779 0.0503 BFGS: 24 16:46:17 -418.881166 0.0450 BFGS: 25 16:46:17 -418.883406 0.0400 BFGS: 26 16:46:17 -418.885136 0.0438 BFGS: 27 16:46:17 -418.886105 0.0419 BFGS: 28 16:46:17 -418.886652 0.0433 BFGS: 29 16:46:17 -418.887208 0.0446 BFGS: 30 16:46:17 -418.888012 0.0467 BFGS: 31 16:46:17 -418.889058 0.0492 BFGS: 32 16:46:17 -418.890191 0.0515 BFGS: 33 16:46:17 -418.891291 0.0528 BFGS: 34 16:46:17 -418.892416 0.0530 BFGS: 35 16:46:17 -418.893625 0.0525 BFGS: 36 16:46:17 -418.894809 0.0516 BFGS: 37 16:46:17 -418.895867 0.0510 BFGS: 38 16:46:17 -418.896926 0.0543 BFGS: 39 16:46:17 -418.898292 0.0513 BFGS: 40 16:46:17 -418.900190 0.0555 BFGS: 41 16:46:17 -418.902223 0.0541 BFGS: 42 16:46:17 -418.904183 0.0434 BFGS: 43 16:46:17 -418.905780 0.0470 BFGS: 44 16:46:17 -418.906978 0.0428 BFGS: 45 16:46:17 -418.908684 0.0566 BFGS: 46 16:46:17 -418.910802 0.0743 BFGS: 47 16:46:17 -418.913321 0.0744 BFGS: 48 16:46:17 -418.915538 0.0602 BFGS: 49 16:46:17 -418.917475 0.0391 BFGS: 50 16:46:17 -418.919023 0.0296 BFGS: 51 16:46:17 -418.919918 0.0258 BFGS: 52 16:46:17 -418.920392 0.0187 BFGS: 53 16:46:17 -418.920752 0.0138 BFGS: 54 16:46:17 -418.920919 0.0124 BFGS: 55 16:46:17 -418.921029 0.0107 BFGS: 56 16:46:17 -418.921087 0.0064 BFGS: 57 16:46:17 -418.921116 0.0042 BFGS: 58 16:46:17 -418.921128 0.0040 BFGS: 59 16:46:17 -418.921132 0.0040 BFGS: 60 16:46:18 -418.921133 0.0040 BFGS: 61 16:46:18 -418.921134 0.0040 BFGS: 62 16:46:18 -418.921136 0.0040 BFGS: 63 16:46:18 -418.921139 0.0039 BFGS: 64 16:46:18 -418.921148 0.0048 BFGS: 65 16:46:18 -418.921165 0.0065 BFGS: 66 16:46:18 -418.921194 0.0070 BFGS: 67 16:46:18 -418.921223 0.0052 BFGS: 68 16:46:18 -418.921236 0.0023 BFGS: 69 16:46:18 -418.921238 0.0005 BFGS: 70 16:46:18 -418.921239 0.0002 BFGS: 71 16:46:18 -418.921239 0.0001 BFGS: 72 16:46:18 -418.921239 0.0000 BFGS: 73 16:46:18 -418.921239 0.0000 BFGS: 74 16:46:18 -418.921239 0.0000 BFGS: 75 16:46:18 -418.921239 0.0000 BFGS: 76 16:46:18 -418.921239 0.0000 BFGS: 77 16:46:18 -418.921239 0.0000 BFGS: 78 16:46:18 -418.921239 0.0000 BFGS: 79 16:46:18 -418.921239 0.0000 BFGS: 80 16:46:18 -418.921239 0.0000 Minimization converged after 80 steps. Maximum force component: 6.940814428302127e-09 eV/Angstrom Maximum stress component: 1.7783755359001583e-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 = [[1.29774576e-35 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 3.53629344e-36] [6.02997294e-01 1.38122874e-16 5.00000000e-01] [8.97002706e-01 5.00000000e-01 2.05505108e-36] [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] [3.21452683e-38 7.53012565e-01 5.60743506e-01] [2.77343198e-38 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] [0.00000000e+00 5.81336976e-01 6.29871773e-01] [0.00000000e+00 4.18663024e-01 1.29871773e-01] [4.27454087e-37 5.81336976e-01 8.70128227e-01] [0.00000000e+00 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, 1.1083926135357863e-37, 0.0], [-5.691640803469683e-37, 12.886496679133762, 0.0], [0.0, 0.0, 10.037894786998473]]) forces = [[ 3.06558280e-46 -6.94081443e-09 -1.23726606e-31] [-3.06558280e-46 6.94081443e-09 0.00000000e+00] [ 3.06558280e-46 -6.94081443e-09 -1.23726606e-31] [-3.06558280e-46 6.94081443e-09 0.00000000e+00] [-4.95094659e-09 -3.31552020e-47 -2.47453212e-31] [ 4.95094659e-09 2.48184898e-32 0.00000000e+00] [-4.95094659e-09 -3.31552020e-47 0.00000000e+00] [ 4.95094659e-09 3.31552020e-47 0.00000000e+00] [ 4.95094659e-09 3.31552020e-47 2.47453212e-31] [-4.95094659e-09 -3.97095837e-32 0.00000000e+00] [ 4.95094659e-09 3.31552020e-47 4.94906423e-31] [-4.95094659e-09 -3.31552020e-47 0.00000000e+00] [ 2.11050224e-46 -4.77840768e-09 -2.07587572e-09] [-2.11050224e-46 4.77840768e-09 -2.07587572e-09] [ 2.11050224e-46 -4.77840768e-09 2.07587572e-09] [-2.11050224e-46 4.77840768e-09 2.07587572e-09] [ 2.11050224e-46 -4.77840768e-09 -2.07587572e-09] [-2.11050224e-46 4.77840768e-09 -2.07587572e-09] [ 2.11050224e-46 -4.77840768e-09 2.07587572e-09] [-2.11050224e-46 4.77840768e-09 2.07587572e-09] [-1.46607704e-46 3.31935861e-09 1.54692854e-09] [ 1.46607704e-46 -3.31935861e-09 1.54692854e-09] [-1.46607704e-46 3.31935861e-09 -1.54692854e-09] [ 1.46607704e-46 -3.31935861e-09 -1.54692854e-09] [-1.46607704e-46 3.31935861e-09 1.54692854e-09] [ 1.46607704e-46 -3.31935861e-09 1.54692854e-09] [-1.46607704e-46 3.31935861e-09 -1.54692854e-09] [ 1.46607704e-46 -3.31935861e-09 -1.54692854e-09] [-5.69691927e-09 -1.14668584e-09 0.00000000e+00] [ 5.69691927e-09 1.14668584e-09 -2.47453212e-31] [ 5.69691927e-09 -1.14668584e-09 4.94906423e-31] [-5.69691927e-09 1.14668584e-09 0.00000000e+00] [-5.69691927e-09 -1.14668584e-09 4.94906423e-31] [ 5.69691927e-09 1.14668584e-09 1.23726606e-31] [ 5.69691927e-09 -1.14668584e-09 0.00000000e+00] [-5.69691927e-09 1.14668584e-09 -2.47453212e-31] [-4.38479260e-09 2.33280458e-09 0.00000000e+00] [ 4.38479260e-09 -2.33280458e-09 1.85589909e-31] [ 4.38479260e-09 2.33280458e-09 0.00000000e+00] [-4.38479260e-09 -2.33280458e-09 6.18633029e-32] [-4.38479260e-09 2.33280458e-09 0.00000000e+00] [ 4.38479260e-09 -2.33280458e-09 -5.79968464e-32] [ 4.38479260e-09 2.33280458e-09 0.00000000e+00] [-4.38479260e-09 -2.33280458e-09 1.08260780e-31] [-1.81065335e-10 1.22853033e-09 1.06193339e-09] [ 1.81065335e-10 -1.22853033e-09 1.06193339e-09] [ 1.81065335e-10 1.22853033e-09 -1.06193339e-09] [-1.81065335e-10 -1.22853033e-09 -1.06193339e-09] [-1.81065335e-10 1.22853033e-09 1.06193339e-09] [ 1.81065335e-10 -1.22853033e-09 1.06193339e-09] [ 1.81065335e-10 1.22853033e-09 -1.06193339e-09] [-1.81065335e-10 -1.22853033e-09 -1.06193339e-09] [ 1.81065335e-10 -1.22853033e-09 -1.06193339e-09] [-1.81065335e-10 1.22853033e-09 -1.06193339e-09] [-1.81065335e-10 -1.22853033e-09 1.06193339e-09] [ 1.81065335e-10 1.22853033e-09 1.06193339e-09] [ 1.81065335e-10 -1.22853033e-09 -1.06193339e-09] [-1.81065335e-10 1.22853033e-09 -1.06193339e-09] [-1.81065335e-10 -1.22853033e-09 1.06193339e-09] [ 1.81065335e-10 1.22853033e-09 1.06193339e-09] [-1.15227802e-09 -1.49365999e-09 1.90958766e-09] [ 1.15227802e-09 1.49365999e-09 1.90958766e-09] [ 1.15227802e-09 -1.49365999e-09 -1.90958766e-09] [-1.15227802e-09 1.49365999e-09 -1.90958766e-09] [-1.15227802e-09 -1.49365999e-09 1.90958766e-09] [ 1.15227802e-09 1.49365999e-09 1.90958766e-09] [ 1.15227802e-09 -1.49365999e-09 -1.90958766e-09] [-1.15227802e-09 1.49365999e-09 -1.90958766e-09] [ 1.15227802e-09 1.49365999e-09 -1.90958766e-09] [-1.15227802e-09 -1.49365999e-09 -1.90958766e-09] [-1.15227802e-09 1.49365999e-09 1.90958766e-09] [ 1.15227802e-09 -1.49365999e-09 1.90958766e-09] [ 1.15227802e-09 1.49365999e-09 -1.90958766e-09] [-1.15227802e-09 -1.49365999e-09 -1.90958766e-09] [-1.15227802e-09 1.49365999e-09 1.90958766e-09] [ 1.15227802e-09 -1.49365999e-09 1.90958766e-09] [-8.93730755e-10 -4.63099764e-10 3.18121882e-09] [ 8.93730755e-10 4.63099764e-10 3.18121882e-09] [ 8.93730755e-10 -4.63099764e-10 -3.18121882e-09] [-8.93730755e-10 4.63099764e-10 -3.18121882e-09] [-8.93730755e-10 -4.63099764e-10 3.18121882e-09] [ 8.93730755e-10 4.63099764e-10 3.18121882e-09] [ 8.93730755e-10 -4.63099764e-10 -3.18121882e-09] [-8.93730755e-10 4.63099764e-10 -3.18121882e-09] [ 8.93730755e-10 4.63099764e-10 -3.18121882e-09] [-8.93730755e-10 -4.63099764e-10 -3.18121882e-09] [-8.93730755e-10 4.63099764e-10 3.18121882e-09] [ 8.93730755e-10 -4.63099764e-10 3.18121882e-09] [ 8.93730755e-10 4.63099764e-10 -3.18121882e-09] [-8.93730755e-10 -4.63099764e-10 -3.18121882e-09] [-8.93730755e-10 4.63099764e-10 3.18121882e-09] [ 8.93730755e-10 -4.63099764e-10 3.18121882e-09]] stress = [-1.77837554e-11 -6.93313761e-13 -1.45276043e-12 0.00000000e+00 0.00000000e+00 2.31161444e-34] energy per atom = -4.5534917241278885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0