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: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== 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 16:49:07 -415.469391 0.9355 BFGS: 1 16:49:08 -415.643426 0.6098 BFGS: 2 16:49:08 -415.852393 0.4908 BFGS: 3 16:49:08 -415.899111 0.4950 BFGS: 4 16:49:08 -415.974306 0.4834 BFGS: 5 16:49:09 -416.007242 0.4804 BFGS: 6 16:49:09 -416.044036 0.4710 BFGS: 7 16:49:09 -416.087667 0.4522 BFGS: 8 16:49:09 -416.132619 0.4362 BFGS: 9 16:49:09 -416.179447 0.4349 BFGS: 10 16:49:09 -416.226651 0.4084 BFGS: 11 16:49:09 -416.272756 0.3680 BFGS: 12 16:49:10 -416.316643 0.3205 BFGS: 13 16:49:10 -416.357547 0.2890 BFGS: 14 16:49:10 -416.394959 0.2574 BFGS: 15 16:49:10 -416.428527 0.2251 BFGS: 16 16:49:10 -416.457984 0.1921 BFGS: 17 16:49:11 -416.483098 0.1585 BFGS: 18 16:49:11 -416.503674 0.1243 BFGS: 19 16:49:11 -416.519510 0.0934 BFGS: 20 16:49:12 -416.530441 0.0694 BFGS: 21 16:49:12 -416.536342 0.0774 BFGS: 22 16:49:12 -416.538736 0.0736 BFGS: 23 16:49:13 -416.543586 0.0531 BFGS: 24 16:49:13 -416.545272 0.0455 BFGS: 25 16:49:13 -416.546595 0.0378 BFGS: 26 16:49:14 -416.547738 0.0394 BFGS: 27 16:49:14 -416.548794 0.0348 BFGS: 28 16:49:14 -416.549366 0.0269 BFGS: 29 16:49:14 -416.549730 0.0205 BFGS: 30 16:49:14 -416.550102 0.0188 BFGS: 31 16:49:15 -416.550476 0.0190 BFGS: 32 16:49:15 -416.550706 0.0185 BFGS: 33 16:49:15 -416.550809 0.0217 BFGS: 34 16:49:16 -416.550881 0.0235 BFGS: 35 16:49:16 -416.550976 0.0243 BFGS: 36 16:49:16 -416.551099 0.0234 BFGS: 37 16:49:17 -416.551254 0.0208 BFGS: 38 16:49:17 -416.551441 0.0175 BFGS: 39 16:49:18 -416.551642 0.0180 BFGS: 40 16:49:18 -416.551803 0.0167 BFGS: 41 16:49:18 -416.551904 0.0166 BFGS: 42 16:49:19 -416.551987 0.0187 BFGS: 43 16:49:19 -416.552113 0.0209 BFGS: 44 16:49:19 -416.552334 0.0225 BFGS: 45 16:49:20 -416.552646 0.0217 BFGS: 46 16:49:20 -416.552931 0.0176 BFGS: 47 16:49:20 -416.553103 0.0131 BFGS: 48 16:49:21 -416.553206 0.0140 BFGS: 49 16:49:21 -416.553320 0.0149 BFGS: 50 16:49:21 -416.553494 0.0144 BFGS: 51 16:49:22 -416.553750 0.0191 BFGS: 52 16:49:22 -416.554130 0.0254 BFGS: 53 16:49:22 -416.554694 0.0287 BFGS: 54 16:49:23 -416.555453 0.0258 BFGS: 55 16:49:23 -416.556170 0.0228 BFGS: 56 16:49:23 -416.556790 0.0165 BFGS: 57 16:49:24 -416.557035 0.0096 BFGS: 58 16:49:24 -416.557092 0.0042 BFGS: 59 16:49:24 -416.557110 0.0025 BFGS: 60 16:49:25 -416.557117 0.0029 BFGS: 61 16:49:25 -416.557127 0.0037 BFGS: 62 16:49:25 -416.557142 0.0047 BFGS: 63 16:49:25 -416.557167 0.0053 BFGS: 64 16:49:25 -416.557196 0.0045 BFGS: 65 16:49:25 -416.557215 0.0025 BFGS: 66 16:49:25 -416.557222 0.0017 BFGS: 67 16:49:25 -416.557223 0.0011 BFGS: 68 16:49:25 -416.557224 0.0011 BFGS: 69 16:49:25 -416.557224 0.0009 BFGS: 70 16:49:26 -416.557225 0.0009 BFGS: 71 16:49:26 -416.557225 0.0008 BFGS: 72 16:49:26 -416.557225 0.0008 BFGS: 73 16:49:26 -416.557225 0.0008 BFGS: 74 16:49:26 -416.557225 0.0009 BFGS: 75 16:49:27 -416.557225 0.0009 BFGS: 76 16:49:27 -416.557226 0.0010 BFGS: 77 16:49:27 -416.557227 0.0014 BFGS: 78 16:49:27 -416.557230 0.0016 BFGS: 79 16:49:28 -416.557233 0.0013 BFGS: 80 16:49:28 -416.557235 0.0006 BFGS: 81 16:49:28 -416.557236 0.0002 BFGS: 82 16:49:28 -416.557236 0.0001 BFGS: 83 16:49:29 -416.557236 0.0000 BFGS: 84 16:49:29 -416.557236 0.0000 BFGS: 85 16:49:29 -416.557236 0.0000 BFGS: 86 16:49:29 -416.557236 0.0000 BFGS: 87 16:49:30 -416.557236 0.0000 BFGS: 88 16:49:30 -416.557236 0.0000 BFGS: 89 16:49:30 -416.557236 0.0000 BFGS: 90 16:49:30 -416.557236 0.0000 BFGS: 91 16:49:31 -416.557236 0.0000 BFGS: 92 16:49:31 -416.557236 0.0000 BFGS: 93 16:49:31 -416.557236 0.0000 BFGS: 94 16:49:32 -416.557236 0.0000 Minimization converged after 94 steps. Maximum force component: 6.49253370578404e-09 eV/Angstrom Maximum stress component: 5.853354598518458e-12 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 = [[3.42888029e-35 1.42076541e-01 2.50000000e-01] [3.11032311e-35 8.57923459e-01 7.50000000e-01] [5.00000000e-01 6.42076541e-01 2.50000000e-01] [5.00000000e-01 3.57923459e-01 7.50000000e-01] [3.96059126e-01 1.38122874e-16 0.00000000e+00] [6.03940874e-01 1.38122874e-16 5.00000000e-01] [8.96059126e-01 5.00000000e-01 0.00000000e+00] [1.03940874e-01 5.00000000e-01 5.00000000e-01] [6.03940874e-01 1.38122874e-16 0.00000000e+00] [3.96059126e-01 1.38122874e-16 5.00000000e-01] [1.03940874e-01 5.00000000e-01 0.00000000e+00] [8.96059126e-01 5.00000000e-01 5.00000000e-01] [1.83053255e-36 7.53883991e-01 5.57248629e-01] [0.00000000e+00 2.46116009e-01 5.72486292e-02] [8.04328307e-38 7.53883991e-01 9.42751371e-01] [4.89037021e-37 2.46116009e-01 4.42751371e-01] [5.00000000e-01 2.53883991e-01 5.57248629e-01] [5.00000000e-01 7.46116009e-01 5.72486292e-02] [5.00000000e-01 2.53883991e-01 9.42751371e-01] [5.00000000e-01 7.46116009e-01 4.42751371e-01] [0.00000000e+00 5.80771548e-01 6.30891028e-01] [1.84947923e-37 4.19228452e-01 1.30891028e-01] [0.00000000e+00 5.80771548e-01 8.69108972e-01] [1.56346572e-36 4.19228452e-01 3.69108972e-01] [5.00000000e-01 8.07715483e-02 6.30891028e-01] [5.00000000e-01 9.19228452e-01 1.30891028e-01] [5.00000000e-01 8.07715483e-02 8.69108972e-01] [5.00000000e-01 9.19228452e-01 3.69108972e-01] [1.18280383e-01 4.37938076e-02 2.50000000e-01] [8.81719617e-01 9.56206192e-01 7.50000000e-01] [8.81719617e-01 4.37938076e-02 2.50000000e-01] [1.18280383e-01 9.56206192e-01 7.50000000e-01] [6.18280383e-01 5.43793808e-01 2.50000000e-01] [3.81719617e-01 4.56206192e-01 7.50000000e-01] [3.81719617e-01 5.43793808e-01 2.50000000e-01] [6.18280383e-01 4.56206192e-01 7.50000000e-01] [4.29036096e-01 3.71109228e-01 2.50000000e-01] [5.70963904e-01 6.28890772e-01 7.50000000e-01] [5.70963904e-01 3.71109228e-01 2.50000000e-01] [4.29036096e-01 6.28890772e-01 7.50000000e-01] [9.29036096e-01 8.71109228e-01 2.50000000e-01] [7.09639043e-02 1.28890772e-01 7.50000000e-01] [7.09639043e-02 8.71109228e-01 2.50000000e-01] [9.29036096e-01 1.28890772e-01 7.50000000e-01] [6.21233200e-01 2.86343163e-01 4.41037526e-01] [3.78766800e-01 7.13656837e-01 9.41037526e-01] [3.78766800e-01 2.86343163e-01 5.89624740e-02] [6.21233200e-01 7.13656837e-01 5.58962474e-01] [1.21233200e-01 7.86343163e-01 4.41037526e-01] [8.78766800e-01 2.13656837e-01 9.41037526e-01] [8.78766800e-01 7.86343163e-01 5.89624740e-02] [1.21233200e-01 2.13656837e-01 5.58962474e-01] [3.78766800e-01 7.13656837e-01 5.58962474e-01] [6.21233200e-01 2.86343163e-01 5.89624740e-02] [6.21233200e-01 7.13656837e-01 9.41037526e-01] [3.78766800e-01 2.86343163e-01 4.41037526e-01] [8.78766800e-01 2.13656837e-01 5.58962474e-01] [1.21233200e-01 7.86343163e-01 5.89624740e-02] [1.21233200e-01 2.13656837e-01 9.41037526e-01] [8.78766800e-01 7.86343163e-01 4.41037526e-01] [6.76053577e-01 1.24427192e-01 3.71147051e-01] [3.23946423e-01 8.75572808e-01 8.71147051e-01] [3.23946423e-01 1.24427192e-01 1.28852949e-01] [6.76053577e-01 8.75572808e-01 6.28852949e-01] [1.76053577e-01 6.24427192e-01 3.71147051e-01] [8.23946423e-01 3.75572808e-01 8.71147051e-01] [8.23946423e-01 6.24427192e-01 1.28852949e-01] [1.76053577e-01 3.75572808e-01 6.28852949e-01] [3.23946423e-01 8.75572808e-01 6.28852949e-01] [6.76053577e-01 1.24427192e-01 1.28852949e-01] [6.76053577e-01 8.75572808e-01 8.71147051e-01] [3.23946423e-01 1.24427192e-01 3.71147051e-01] [8.23946423e-01 3.75572808e-01 6.28852949e-01] [1.76053577e-01 6.24427192e-01 1.28852949e-01] [1.76053577e-01 3.75572808e-01 8.71147051e-01] [8.23946423e-01 6.24427192e-01 3.71147051e-01] [8.06019943e-01 8.23674589e-02 4.43290639e-01] [1.93980057e-01 9.17632541e-01 9.43290639e-01] [1.93980057e-01 8.23674589e-02 5.67093614e-02] [8.06019943e-01 9.17632541e-01 5.56709361e-01] [3.06019943e-01 5.82367459e-01 4.43290639e-01] [6.93980057e-01 4.17632541e-01 9.43290639e-01] [6.93980057e-01 5.82367459e-01 5.67093614e-02] [3.06019943e-01 4.17632541e-01 5.56709361e-01] [1.93980057e-01 9.17632541e-01 5.56709361e-01] [8.06019943e-01 8.23674589e-02 5.67093614e-02] [8.06019943e-01 9.17632541e-01 9.43290639e-01] [1.93980057e-01 8.23674589e-02 4.43290639e-01] [6.93980057e-01 4.17632541e-01 5.56709361e-01] [3.06019943e-01 5.82367459e-01 5.67093614e-02] [3.06019943e-01 4.17632541e-01 9.43290639e-01] [6.93980057e-01 5.82367459e-01 4.43290639e-01]] cellpar = Cell([[16.693749358600098, 5.850145104225146e-37, 0.0], [-2.2087003965325076e-36, 12.778360150950446, 0.0], [0.0, 0.0, 9.886449021828048]]) forces = [[-2.61415967e-46 1.51241308e-09 9.74879141e-31] [ 2.61415967e-46 -1.51241308e-09 -9.74879141e-31] [ 5.14415868e-32 1.51241308e-09 0.00000000e+00] [-1.02883174e-31 -1.51241308e-09 0.00000000e+00] [ 2.76765135e-10 -4.72516348e-31 0.00000000e+00] [-2.76765135e-10 -9.69893681e-48 -1.21859893e-31] [ 2.76765135e-10 4.72516348e-31 -6.09299463e-32] [-2.76765135e-10 -9.69893681e-48 -1.21859893e-31] [-2.76765135e-10 -7.87527247e-32 2.43719785e-31] [ 2.76765135e-10 -3.15010899e-31 2.43719785e-31] [-2.76765135e-10 -1.57505449e-31 1.82789839e-31] [ 2.76765135e-10 -3.15010899e-31 2.43719785e-31] [-2.58294433e-46 1.49435355e-09 4.88175607e-09] [ 2.58294433e-46 -1.49435355e-09 4.88175607e-09] [-2.58294433e-46 1.49435355e-09 -4.88175607e-09] [ 2.58294433e-46 -1.49435355e-09 -4.88175607e-09] [-2.58294433e-46 1.49435355e-09 4.88175607e-09] [ 2.58294433e-46 -1.49435355e-09 4.88175607e-09] [-2.58294433e-46 1.49435355e-09 -4.88175607e-09] [ 2.58294433e-46 -1.49435355e-09 -4.88175607e-09] [-4.11532695e-31 1.19237556e-10 9.42156380e-10] [ 2.06098463e-47 -1.19237556e-10 9.42156380e-10] [-2.06098463e-47 1.19237556e-10 -9.42156380e-10] [ 2.06098463e-47 -1.19237556e-10 -9.42156380e-10] [-2.05766347e-31 1.19237556e-10 9.42156380e-10] [ 5.14415868e-32 -1.19237556e-10 9.42156380e-10] [-2.06098463e-47 1.19237556e-10 -9.42156380e-10] [ 1.02883174e-31 -1.19237556e-10 -9.42156380e-10] [-3.68018586e-09 3.26173328e-09 1.82789839e-31] [ 3.68018586e-09 -3.26173328e-09 -1.82789839e-31] [ 3.68018586e-09 3.26173328e-09 1.21859893e-31] [-3.68018586e-09 -3.26173328e-09 -1.21859893e-31] [-3.68018586e-09 3.26173328e-09 -1.21859893e-31] [ 3.68018586e-09 -3.26173328e-09 1.59941109e-31] [ 3.68018586e-09 3.26173328e-09 -1.82789839e-31] [-3.68018586e-09 -3.26173328e-09 1.21859893e-31] [ 6.49253371e-09 -3.21880557e-09 -1.94975828e-30] [-6.49253371e-09 3.21880557e-09 2.43719785e-30] [-6.49253371e-09 -3.21880557e-09 0.00000000e+00] [ 6.49253371e-09 3.21880557e-09 1.94975828e-30] [ 6.49253371e-09 -3.21880557e-09 -1.94975828e-30] [-6.49253371e-09 3.21880557e-09 9.74879141e-31] [-6.49253371e-09 -3.21880557e-09 0.00000000e+00] [ 6.49253371e-09 3.21880557e-09 1.70603850e-30] [ 1.07538818e-09 1.72966142e-09 -4.13918999e-10] [-1.07538818e-09 -1.72966142e-09 -4.13918999e-10] [-1.07538818e-09 1.72966142e-09 4.13918999e-10] [ 1.07538818e-09 -1.72966142e-09 4.13918999e-10] [ 1.07538818e-09 1.72966142e-09 -4.13918999e-10] [-1.07538818e-09 -1.72966142e-09 -4.13918999e-10] [-1.07538818e-09 1.72966142e-09 4.13918999e-10] [ 1.07538818e-09 -1.72966142e-09 4.13918999e-10] [-1.07538818e-09 -1.72966142e-09 4.13918999e-10] [ 1.07538818e-09 1.72966142e-09 4.13918999e-10] [ 1.07538818e-09 -1.72966142e-09 -4.13918999e-10] [-1.07538818e-09 1.72966142e-09 -4.13918999e-10] [-1.07538818e-09 -1.72966142e-09 4.13918999e-10] [ 1.07538818e-09 1.72966142e-09 4.13918999e-10] [ 1.07538818e-09 -1.72966142e-09 -4.13918999e-10] [-1.07538818e-09 1.72966142e-09 -4.13918999e-10] [ 1.74094729e-09 -1.06501259e-09 -9.44314232e-10] [-1.74094729e-09 1.06501259e-09 -9.44314232e-10] [-1.74094729e-09 -1.06501259e-09 9.44314232e-10] [ 1.74094729e-09 1.06501259e-09 9.44314232e-10] [ 1.74094729e-09 -1.06501259e-09 -9.44314232e-10] [-1.74094729e-09 1.06501259e-09 -9.44314232e-10] [-1.74094729e-09 -1.06501259e-09 9.44314232e-10] [ 1.74094729e-09 1.06501259e-09 9.44314232e-10] [-1.74094729e-09 1.06501259e-09 9.44314232e-10] [ 1.74094729e-09 -1.06501259e-09 9.44314232e-10] [ 1.74094729e-09 1.06501259e-09 -9.44314232e-10] [-1.74094729e-09 -1.06501259e-09 -9.44314232e-10] [-1.74094729e-09 1.06501259e-09 9.44314232e-10] [ 1.74094729e-09 -1.06501259e-09 9.44314232e-10] [ 1.74094729e-09 1.06501259e-09 -9.44314232e-10] [-1.74094729e-09 -1.06501259e-09 -9.44314232e-10] [-2.46324765e-09 -6.89180885e-10 3.20800051e-09] [ 2.46324765e-09 6.89180885e-10 3.20800051e-09] [ 2.46324765e-09 -6.89180885e-10 -3.20800051e-09] [-2.46324765e-09 6.89180885e-10 -3.20800051e-09] [-2.46324765e-09 -6.89180885e-10 3.20800051e-09] [ 2.46324765e-09 6.89180885e-10 3.20800051e-09] [ 2.46324765e-09 -6.89180885e-10 -3.20800051e-09] [-2.46324765e-09 6.89180885e-10 -3.20800051e-09] [ 2.46324765e-09 6.89180885e-10 -3.20800051e-09] [-2.46324765e-09 -6.89180885e-10 -3.20800051e-09] [-2.46324765e-09 6.89180885e-10 3.20800051e-09] [ 2.46324765e-09 -6.89180885e-10 3.20800051e-09] [ 2.46324765e-09 6.89180885e-10 -3.20800051e-09] [-2.46324765e-09 -6.89180885e-10 -3.20800051e-09] [-2.46324765e-09 6.89180885e-10 3.20800051e-09] [ 2.46324765e-09 -6.89180885e-10 3.20800051e-09]] stress = [ 5.85335460e-12 -5.25558119e-12 -3.13501294e-12 0.00000000e+00 0.00000000e+00 1.15563701e-34] energy per atom = -4.527796042650868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0