element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 09:50:01 -467.545360 0.686103 BFGS: 1 09:50:01 -467.745197 0.554101 BFGS: 2 09:50:02 -468.053754 0.397345 BFGS: 3 09:50:02 -468.119752 0.400986 BFGS: 4 09:50:02 -468.283429 0.239743 BFGS: 5 09:50:02 -468.326403 0.230069 BFGS: 6 09:50:03 -468.365318 0.243488 BFGS: 7 09:50:03 -468.393388 0.233597 BFGS: 8 09:50:03 -468.421186 0.204213 BFGS: 9 09:50:03 -468.435277 0.197643 BFGS: 10 09:50:03 -468.444167 0.193527 BFGS: 11 09:50:04 -468.452038 0.189802 BFGS: 12 09:50:04 -468.459214 0.185994 BFGS: 13 09:50:04 -468.466035 0.182093 BFGS: 14 09:50:04 -468.474732 0.176964 BFGS: 15 09:50:05 -468.487547 0.168940 BFGS: 16 09:50:05 -468.500783 0.160594 BFGS: 17 09:50:05 -468.514042 0.151862 BFGS: 18 09:50:05 -468.526328 0.142564 BFGS: 19 09:50:06 -468.536986 0.132642 BFGS: 20 09:50:06 -468.546255 0.122145 BFGS: 21 09:50:06 -468.555080 0.111209 BFGS: 22 09:50:07 -468.564350 0.100023 BFGS: 23 09:50:07 -468.574336 0.088756 BFGS: 24 09:50:07 -468.584771 0.112910 BFGS: 25 09:50:07 -468.595110 0.125465 BFGS: 26 09:50:08 -468.604756 0.120866 BFGS: 27 09:50:08 -468.612377 0.107943 BFGS: 28 09:50:08 -468.616242 0.119732 BFGS: 29 09:50:09 -468.622689 0.114245 BFGS: 30 09:50:09 -468.630127 0.115431 BFGS: 31 09:50:10 -468.635375 0.113843 BFGS: 32 09:50:10 -468.641908 0.115661 BFGS: 33 09:50:11 -468.647261 0.118373 BFGS: 34 09:50:11 -468.652573 0.120755 BFGS: 35 09:50:11 -468.656957 0.122243 BFGS: 36 09:50:12 -468.659640 0.122244 BFGS: 37 09:50:12 -468.662927 0.121786 BFGS: 38 09:50:12 -468.665074 0.121567 BFGS: 39 09:50:13 -468.667029 0.121644 BFGS: 40 09:50:13 -468.668582 0.121160 BFGS: 41 09:50:13 -468.670807 0.117639 BFGS: 42 09:50:13 -468.672140 0.114457 BFGS: 43 09:50:14 -468.674461 0.108231 BFGS: 44 09:50:14 -468.676179 0.104215 BFGS: 45 09:50:14 -468.678483 0.099795 BFGS: 46 09:50:15 -468.681520 0.094223 BFGS: 47 09:50:15 -468.684946 0.087793 BFGS: 48 09:50:15 -468.688479 0.080863 BFGS: 49 09:50:16 -468.692044 0.073965 BFGS: 50 09:50:16 -468.695563 0.078807 BFGS: 51 09:50:17 -468.698975 0.080396 BFGS: 52 09:50:17 -468.702227 0.079205 BFGS: 53 09:50:18 -468.705269 0.075567 BFGS: 54 09:50:18 -468.708047 0.069696 BFGS: 55 09:50:19 -468.710506 0.061705 BFGS: 56 09:50:19 -468.712583 0.051589 BFGS: 57 09:50:19 -468.714209 0.039152 BFGS: 58 09:50:19 -468.715298 0.023737 BFGS: 59 09:50:20 -468.715702 0.012943 BFGS: 60 09:50:20 -468.715799 0.008179 BFGS: 61 09:50:20 -468.715917 0.003816 BFGS: 62 09:50:20 -468.715935 0.003036 BFGS: 63 09:50:21 -468.715949 0.002697 BFGS: 64 09:50:21 -468.715959 0.002140 BFGS: 65 09:50:21 -468.715966 0.001754 BFGS: 66 09:50:22 -468.715970 0.001467 BFGS: 67 09:50:22 -468.715972 0.001053 BFGS: 68 09:50:22 -468.715974 0.000676 BFGS: 69 09:50:22 -468.715975 0.000577 BFGS: 70 09:50:22 -468.715975 0.000412 BFGS: 71 09:50:23 -468.715975 0.000263 BFGS: 72 09:50:23 -468.715975 0.000096 BFGS: 73 09:50:23 -468.715975 0.000044 BFGS: 74 09:50:23 -468.715975 0.000037 BFGS: 75 09:50:23 -468.715975 0.000028 BFGS: 76 09:50:23 -468.715975 0.000022 BFGS: 77 09:50:24 -468.715975 0.000024 BFGS: 78 09:50:24 -468.715975 0.000026 BFGS: 79 09:50:24 -468.715975 0.000018 BFGS: 80 09:50:24 -468.715975 0.000013 BFGS: 81 09:50:24 -468.715975 0.000007 BFGS: 82 09:50:24 -468.715975 0.000003 BFGS: 83 09:50:25 -468.715975 0.000001 BFGS: 84 09:50:25 -468.715975 0.000000 BFGS: 85 09:50:25 -468.715975 0.000000 BFGS: 86 09:50:25 -468.715975 0.000000 BFGS: 87 09:50:26 -468.715975 0.000000 BFGS: 88 09:50:26 -468.715975 0.000000 BFGS: 89 09:50:26 -468.715975 0.000000 BFGS: 90 09:50:26 -468.715975 0.000000 BFGS: 91 09:50:27 -468.715975 0.000000 BFGS: 92 09:50:27 -468.715975 0.000000 BFGS: 93 09:50:27 -468.715975 0.000000 Minimization converged after 93 steps. Maximum force component: 5.986283736075796e-09 eV/Angstrom Maximum stress component: 1.5741848893409025e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.01169838e-33 7.59839548e-35 4.62211851e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89609473e-01 9.46020000e-01] [1.10947061e-33 8.10390527e-01 9.46020000e-01] [3.10390527e-01 5.00000000e-01 4.46020000e-01] [6.89609473e-01 5.00000000e-01 4.46020000e-01] [5.00000000e-01 6.89609473e-01 5.53980000e-01] [5.00000000e-01 3.10390527e-01 5.53980000e-01] [1.89609473e-01 0.00000000e+00 5.39799998e-02] [8.10390527e-01 0.00000000e+00 5.39799998e-02] [0.00000000e+00 1.26564999e-01 8.52779030e-01] [6.64240990e-33 8.73435001e-01 8.52779030e-01] [3.73435001e-01 5.00000000e-01 3.52779030e-01] [6.26564999e-01 5.00000000e-01 3.52779030e-01] [5.00000000e-01 6.26564999e-01 6.47220970e-01] [5.00000000e-01 3.73435001e-01 6.47220970e-01] [1.26564999e-01 4.94095486e-33 1.47220970e-01] [8.73435001e-01 5.18080703e-34 1.47220970e-01] [0.00000000e+00 3.80614880e-01 5.23682230e-01] [0.00000000e+00 6.19385120e-01 5.23682230e-01] [1.19385120e-01 5.00000000e-01 2.36822303e-02] [8.80614880e-01 5.00000000e-01 2.36822303e-02] [5.00000000e-01 8.80614880e-01 9.76317770e-01] [5.00000000e-01 1.19385120e-01 9.76317770e-01] [3.80614880e-01 0.00000000e+00 4.76317770e-01] [6.19385120e-01 0.00000000e+00 4.76317770e-01] [0.00000000e+00 2.42834993e-01 6.03232411e-01] [1.08732093e-33 7.57165007e-01 6.03232411e-01] [2.57165007e-01 5.00000000e-01 1.03232411e-01] [7.42834993e-01 5.00000000e-01 1.03232411e-01] [5.00000000e-01 7.42834993e-01 8.96767589e-01] [5.00000000e-01 2.57165007e-01 8.96767589e-01] [2.42834993e-01 0.00000000e+00 3.96767589e-01] [7.57165007e-01 3.45387136e-34 3.96767589e-01] [0.00000000e+00 3.80563784e-01 6.79296953e-01] [0.00000000e+00 6.19436216e-01 6.79296953e-01] [1.19436216e-01 5.00000000e-01 1.79296953e-01] [8.80563784e-01 5.00000000e-01 1.79296953e-01] [5.00000000e-01 8.80563784e-01 8.20703047e-01] [5.00000000e-01 1.19436216e-01 8.20703047e-01] [3.80563784e-01 3.39630683e-33 3.20703047e-01] [6.19436216e-01 7.50257611e-33 3.20703047e-01] [1.83593715e-01 3.14843099e-01 4.71203356e-01] [8.16406285e-01 6.85156901e-01 4.71203356e-01] [1.85156901e-01 6.83593715e-01 9.71203356e-01] [8.14843099e-01 3.16406285e-01 9.71203356e-01] [3.16406285e-01 8.14843099e-01 2.87966439e-02] [6.83593715e-01 1.85156901e-01 2.87966439e-02] [3.14843099e-01 1.83593715e-01 5.28796644e-01] [6.85156901e-01 8.16406285e-01 5.28796644e-01] [3.16406285e-01 1.85156901e-01 2.87966439e-02] [6.83593715e-01 8.14843099e-01 2.87966439e-02] [3.14843099e-01 8.16406285e-01 5.28796644e-01] [6.85156901e-01 1.83593715e-01 5.28796644e-01] [1.83593715e-01 6.85156901e-01 4.71203356e-01] [8.16406285e-01 3.14843099e-01 4.71203356e-01] [1.85156901e-01 3.16406285e-01 9.71203356e-01] [8.14843099e-01 6.83593715e-01 9.71203356e-01] [2.02724158e-01 1.20458810e-01 6.09460254e-01] [7.97275842e-01 8.79541190e-01 6.09460254e-01] [3.79541190e-01 7.02724158e-01 1.09460254e-01] [6.20458810e-01 2.97275842e-01 1.09460254e-01] [2.97275842e-01 6.20458810e-01 8.90539746e-01] [7.02724158e-01 3.79541190e-01 8.90539746e-01] [1.20458810e-01 2.02724158e-01 3.90539746e-01] [8.79541190e-01 7.97275842e-01 3.90539746e-01] [2.97275842e-01 3.79541190e-01 8.90539746e-01] [7.02724158e-01 6.20458810e-01 8.90539746e-01] [1.20458810e-01 7.97275842e-01 3.90539746e-01] [8.79541190e-01 2.02724158e-01 3.90539746e-01] [2.02724158e-01 8.79541190e-01 6.09460254e-01] [7.97275842e-01 1.20458810e-01 6.09460254e-01] [3.79541190e-01 2.97275842e-01 1.09460254e-01] [6.20458810e-01 7.02724158e-01 1.09460254e-01] [3.18619812e-01 2.41045590e-01 6.79508208e-01] [6.81380188e-01 7.58954410e-01 6.79508208e-01] [2.58954410e-01 8.18619812e-01 1.79508208e-01] [7.41045590e-01 1.81380188e-01 1.79508208e-01] [1.81380188e-01 7.41045590e-01 8.20491792e-01] [8.18619812e-01 2.58954410e-01 8.20491792e-01] [2.41045590e-01 3.18619812e-01 3.20491792e-01] [7.58954410e-01 6.81380188e-01 3.20491792e-01] [1.81380188e-01 2.58954410e-01 8.20491792e-01] [8.18619812e-01 7.41045590e-01 8.20491792e-01] [2.41045590e-01 6.81380188e-01 3.20491792e-01] [7.58954410e-01 3.18619812e-01 3.20491792e-01] [3.18619812e-01 7.58954410e-01 6.79508208e-01] [6.81380188e-01 2.41045590e-01 6.79508208e-01] [2.58954410e-01 1.81380188e-01 1.79508208e-01] [7.41045590e-01 8.18619812e-01 1.79508208e-01] [1.86672404e-01 3.81298388e-01 7.36712984e-01] [8.13327596e-01 6.18701612e-01 7.36712984e-01] [1.18701612e-01 6.86672404e-01 2.36712984e-01] [8.81298388e-01 3.13327596e-01 2.36712984e-01] [3.13327596e-01 8.81298388e-01 7.63287016e-01] [6.86672404e-01 1.18701612e-01 7.63287016e-01] [3.81298388e-01 1.86672404e-01 2.63287016e-01] [6.18701612e-01 8.13327596e-01 2.63287016e-01] [3.13327596e-01 1.18701612e-01 7.63287016e-01] [6.86672404e-01 8.81298388e-01 7.63287016e-01] [3.81298388e-01 8.13327596e-01 2.63287016e-01] [6.18701612e-01 1.86672404e-01 2.63287016e-01] [1.86672404e-01 6.18701612e-01 7.36712984e-01] [8.13327596e-01 3.81298388e-01 7.36712984e-01] [1.18701612e-01 3.13327596e-01 2.36712984e-01] [8.81298388e-01 6.86672404e-01 2.36712984e-01]] cellpar = Cell([[10.037067229623503, -2.818627486400402e-36, 1.4446171699091484e-39], [1.2011640127499103e-36, 10.037067229623515, -2.0015558250413275e-18], [4.926157837710478e-38, -4.802114943838775e-18, 24.490416745917678]]) forces = [[ 4.94865621e-31 5.91906366e-50 -3.01867693e-31] [ 4.94865621e-31 -9.61847845e-50 4.90535000e-31] [ 4.94865621e-31 -1.01512757e-09 -2.13964714e-09] [ 4.94865621e-31 1.01512757e-09 -2.13964714e-09] [ 1.01512757e-09 4.20287283e-28 -2.13964714e-09] [-1.01512757e-09 4.19544984e-28 -2.13964714e-09] [-1.17179344e-46 -1.01512757e-09 2.13964714e-09] [ 1.97946249e-30 1.01512757e-09 2.13964714e-09] [-1.01512757e-09 -4.20534716e-28 2.13964714e-09] [ 1.01512757e-09 -4.20534716e-28 2.13964714e-09] [ 9.27873040e-32 5.68578159e-10 2.15898062e-09] [-6.37006338e-47 -5.68578159e-10 2.15898062e-09] [-5.68578159e-10 -4.23335920e-28 2.15898062e-09] [ 5.68578159e-10 -4.23335920e-28 2.15898062e-09] [ 2.47432811e-31 5.68578159e-10 -2.15898062e-09] [ 3.55684665e-31 -5.68578159e-10 -2.15898062e-09] [ 5.68578159e-10 4.23094286e-28 -2.15898062e-09] [-5.68578159e-10 4.23088487e-28 -2.15898062e-09] [ 7.55596283e-47 6.05100350e-10 1.56382196e-09] [ 3.71149216e-31 -6.05100350e-10 1.56382196e-09] [-6.05100350e-10 -3.07131248e-28 1.56382196e-09] [ 6.05100350e-10 -3.05399218e-28 1.56382196e-09] [ 1.23716405e-31 6.05100350e-10 -1.56382196e-09] [-1.23716405e-31 -6.05100350e-10 -1.56382196e-09] [ 6.05100350e-10 3.06218839e-28 -1.56382196e-09] [-6.05100350e-10 3.06636382e-28 -1.56382196e-09] [-2.47432811e-31 2.21858991e-09 -3.52479697e-10] [-4.56204245e-31 -2.21858991e-09 -3.52479697e-10] [-2.21858991e-09 6.99807236e-29 -3.52479697e-10] [ 2.21858991e-09 6.89909924e-29 -3.52479697e-10] [-4.94865621e-31 2.21858991e-09 3.52479697e-10] [ 4.94865621e-31 -2.21858991e-09 3.52479697e-10] [ 2.21858991e-09 -6.92384252e-29 3.52479697e-10] [-2.21858991e-09 -6.92384252e-29 3.52479697e-10] [ 2.47432811e-31 -5.98628374e-09 4.78986286e-09] [ 2.47432811e-31 5.98628374e-09 4.78986286e-09] [ 5.98628374e-09 -9.39574114e-28 4.78986286e-09] [-5.98628374e-09 -9.39450398e-28 4.78986286e-09] [-7.26030014e-46 -5.98628374e-09 -4.78986286e-09] [ 2.47432811e-31 5.98628374e-09 -4.78986286e-09] [-5.98628374e-09 9.38955532e-28 -4.78986286e-09] [ 5.98628374e-09 9.39450398e-28 -4.78986286e-09] [-4.70728687e-10 9.14961395e-10 -1.01057752e-09] [ 4.70728687e-10 -9.14961395e-10 -1.01057752e-09] [-9.14961395e-10 -4.70728687e-10 -1.01057752e-09] [ 9.14961395e-10 4.70728687e-10 -1.01057752e-09] [ 4.70728687e-10 9.14961395e-10 1.01057752e-09] [-4.70728687e-10 -9.14961395e-10 1.01057752e-09] [ 9.14961395e-10 -4.70728687e-10 1.01057752e-09] [-9.14961395e-10 4.70728687e-10 1.01057752e-09] [ 4.70728687e-10 -9.14961395e-10 1.01057752e-09] [-4.70728687e-10 9.14961395e-10 1.01057752e-09] [ 9.14961395e-10 4.70728687e-10 1.01057752e-09] [-9.14961395e-10 -4.70728687e-10 1.01057752e-09] [-4.70728687e-10 -9.14961395e-10 -1.01057752e-09] [ 4.70728687e-10 9.14961395e-10 -1.01057752e-09] [-9.14961395e-10 4.70728687e-10 -1.01057752e-09] [ 9.14961395e-10 -4.70728687e-10 -1.01057752e-09] [ 5.99798690e-10 -2.53651247e-09 4.85231884e-10] [-5.99798690e-10 2.53651247e-09 4.85231884e-10] [ 2.53651247e-09 5.99798690e-10 4.85231884e-10] [-2.53651247e-09 -5.99798690e-10 4.85231884e-10] [-5.99798690e-10 -2.53651247e-09 -4.85231884e-10] [ 5.99798690e-10 2.53651247e-09 -4.85231884e-10] [-2.53651247e-09 5.99798690e-10 -4.85231884e-10] [ 2.53651247e-09 -5.99798690e-10 -4.85231884e-10] [-5.99798690e-10 2.53651247e-09 -4.85231884e-10] [ 5.99798690e-10 -2.53651247e-09 -4.85231884e-10] [-2.53651247e-09 -5.99798690e-10 -4.85231884e-10] [ 2.53651247e-09 5.99798690e-10 -4.85231884e-10] [ 5.99798690e-10 2.53651247e-09 4.85231884e-10] [-5.99798690e-10 -2.53651247e-09 4.85231884e-10] [ 2.53651247e-09 -5.99798690e-10 4.85231884e-10] [-2.53651247e-09 5.99798690e-10 4.85231884e-10] [-7.81716178e-12 -8.58423093e-10 -9.52106671e-10] [ 7.81716178e-12 8.58423093e-10 -9.52106671e-10] [ 8.58423093e-10 -7.81716178e-12 -9.52106671e-10] [-8.58423093e-10 7.81716178e-12 -9.52106671e-10] [ 7.81716178e-12 -8.58423093e-10 9.52106671e-10] [-7.81716178e-12 8.58423093e-10 9.52106671e-10] [-8.58423093e-10 -7.81716178e-12 9.52106671e-10] [ 8.58423093e-10 7.81716178e-12 9.52106671e-10] [ 7.81716178e-12 8.58423093e-10 9.52106671e-10] [-7.81716178e-12 -8.58423093e-10 9.52106671e-10] [-8.58423093e-10 7.81716178e-12 9.52106671e-10] [ 8.58423093e-10 -7.81716178e-12 9.52106671e-10] [-7.81716178e-12 8.58423093e-10 -9.52106671e-10] [ 7.81716178e-12 -8.58423093e-10 -9.52106671e-10] [ 8.58423093e-10 7.81716178e-12 -9.52106671e-10] [-8.58423093e-10 -7.81716178e-12 -9.52106671e-10] [-4.56447548e-09 2.16528192e-11 -2.71321276e-09] [ 4.56447548e-09 -2.16528192e-11 -2.71321276e-09] [-2.16528192e-11 -4.56447548e-09 -2.71321276e-09] [ 2.16528192e-11 4.56447548e-09 -2.71321276e-09] [ 4.56447548e-09 2.16528192e-11 2.71321276e-09] [-4.56447548e-09 -2.16528192e-11 2.71321276e-09] [ 2.16528192e-11 -4.56447548e-09 2.71321276e-09] [-2.16528192e-11 4.56447548e-09 2.71321276e-09] [ 4.56447548e-09 -2.16528192e-11 2.71321276e-09] [-4.56447548e-09 2.16528192e-11 2.71321276e-09] [ 2.16528192e-11 4.56447548e-09 2.71321276e-09] [-2.16528192e-11 -4.56447548e-09 2.71321276e-09] [-4.56447548e-09 -2.16528192e-11 -2.71321276e-09] [ 4.56447548e-09 2.16528192e-11 -2.71321276e-09] [-2.16528192e-11 4.56447548e-09 -2.71321276e-09] [ 2.16528192e-11 -4.56447548e-09 -2.71321276e-09]] stress = [-1.57418489e-11 -1.57418489e-11 -4.29937472e-12 -1.19331620e-28 -1.98226734e-50 -4.53728742e-64] energy per atom = -4.421848821913213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0