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: 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', '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 16:37:06 -466.410322 1.563496 BFGS: 1 16:37:06 -467.165457 1.022649 BFGS: 2 16:37:06 -468.168127 0.530962 BFGS: 3 16:37:07 -468.357674 0.486624 BFGS: 4 16:37:07 -468.475254 0.415766 BFGS: 5 16:37:08 -468.546051 0.405977 BFGS: 6 16:37:08 -468.586846 0.387762 BFGS: 7 16:37:09 -468.627962 0.364178 BFGS: 8 16:37:09 -468.694223 0.325962 BFGS: 9 16:37:09 -468.757407 0.295000 BFGS: 10 16:37:09 -468.814470 0.271620 BFGS: 11 16:37:09 -468.859084 0.254691 BFGS: 12 16:37:10 -468.890690 0.243519 BFGS: 13 16:37:10 -468.916326 0.237262 BFGS: 14 16:37:11 -468.952428 0.227331 BFGS: 15 16:37:11 -468.984365 0.219173 BFGS: 16 16:37:12 -469.011586 0.212149 BFGS: 17 16:37:12 -469.034904 0.175275 BFGS: 18 16:37:13 -469.057162 0.177541 BFGS: 19 16:37:13 -469.073731 0.138262 BFGS: 20 16:37:14 -469.084497 0.129287 BFGS: 21 16:37:14 -469.093838 0.121994 BFGS: 22 16:37:15 -469.105273 0.118437 BFGS: 23 16:37:15 -469.119720 0.102968 BFGS: 24 16:37:16 -469.133937 0.101019 BFGS: 25 16:37:16 -469.147143 0.086496 BFGS: 26 16:37:16 -469.156833 0.101582 BFGS: 27 16:37:17 -469.162640 0.074284 BFGS: 28 16:37:18 -469.166196 0.069386 BFGS: 29 16:37:18 -469.167741 0.068348 BFGS: 30 16:37:18 -469.168556 0.068378 BFGS: 31 16:37:19 -469.169050 0.069189 BFGS: 32 16:37:20 -469.169445 0.070002 BFGS: 33 16:37:20 -469.169878 0.070238 BFGS: 34 16:37:21 -469.170485 0.069322 BFGS: 35 16:37:21 -469.171282 0.066652 BFGS: 36 16:37:22 -469.172188 0.062471 BFGS: 37 16:37:22 -469.173181 0.057723 BFGS: 38 16:37:22 -469.174454 0.052657 BFGS: 39 16:37:23 -469.176231 0.048385 BFGS: 40 16:37:23 -469.178328 0.049986 BFGS: 41 16:37:23 -469.180103 0.041610 BFGS: 42 16:37:24 -469.181305 0.042077 BFGS: 43 16:37:24 -469.182280 0.042588 BFGS: 44 16:37:25 -469.183382 0.041974 BFGS: 45 16:37:25 -469.184696 0.039455 BFGS: 46 16:37:26 -469.186235 0.041995 BFGS: 47 16:37:26 -469.188097 0.039438 BFGS: 48 16:37:26 -469.190131 0.041035 BFGS: 49 16:37:27 -469.192326 0.047928 BFGS: 50 16:37:27 -469.194564 0.051828 BFGS: 51 16:37:27 -469.196712 0.052675 BFGS: 52 16:37:28 -469.198672 0.050976 BFGS: 53 16:37:28 -469.200391 0.047296 BFGS: 54 16:37:28 -469.201880 0.041631 BFGS: 55 16:37:29 -469.203214 0.033591 BFGS: 56 16:37:29 -469.204537 0.037287 BFGS: 57 16:37:29 -469.206019 0.039971 BFGS: 58 16:37:29 -469.207644 0.036167 BFGS: 59 16:37:29 -469.209643 0.044212 BFGS: 60 16:37:29 -469.212014 0.060737 BFGS: 61 16:37:30 -469.214833 0.067933 BFGS: 62 16:37:30 -469.217181 0.066167 BFGS: 63 16:37:30 -469.219276 0.060008 BFGS: 64 16:37:31 -469.221127 0.051157 BFGS: 65 16:37:31 -469.222692 0.040380 BFGS: 66 16:37:31 -469.223914 0.028067 BFGS: 67 16:37:31 -469.224732 0.015091 BFGS: 68 16:37:31 -469.225075 0.009950 BFGS: 69 16:37:32 -469.225110 0.008530 BFGS: 70 16:37:32 -469.225198 0.004689 BFGS: 71 16:37:32 -469.225225 0.005083 BFGS: 72 16:37:32 -469.225294 0.007063 BFGS: 73 16:37:32 -469.225354 0.007570 BFGS: 74 16:37:33 -469.225432 0.008150 BFGS: 75 16:37:33 -469.225497 0.006923 BFGS: 76 16:37:33 -469.225541 0.003638 BFGS: 77 16:37:33 -469.225558 0.002062 BFGS: 78 16:37:33 -469.225562 0.001027 BFGS: 79 16:37:34 -469.225563 0.000474 BFGS: 80 16:37:34 -469.225563 0.000281 BFGS: 81 16:37:34 -469.225563 0.000186 BFGS: 82 16:37:34 -469.225563 0.000109 BFGS: 83 16:37:34 -469.225563 0.000045 BFGS: 84 16:37:35 -469.225563 0.000022 BFGS: 85 16:37:35 -469.225563 0.000009 BFGS: 86 16:37:35 -469.225563 0.000004 BFGS: 87 16:37:35 -469.225563 0.000002 BFGS: 88 16:37:36 -469.225563 0.000000 BFGS: 89 16:37:36 -469.225563 0.000000 BFGS: 90 16:37:36 -469.225563 0.000000 BFGS: 91 16:37:36 -469.225563 0.000000 BFGS: 92 16:37:36 -469.225563 0.000000 BFGS: 93 16:37:37 -469.225563 0.000000 BFGS: 94 16:37:37 -469.225563 0.000000 Minimization converged after 94 steps. Maximum force component: 8.864944462272822e-09 eV/Angstrom Maximum stress component: 5.846792091817168e-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 = [[0.00000000e+00 8.78141870e-34 2.69691691e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89412229e-01 9.44279232e-01] [1.32850184e-33 8.10587771e-01 9.44279232e-01] [3.10587771e-01 5.00000000e-01 4.44279232e-01] [6.89412229e-01 5.00000000e-01 4.44279232e-01] [5.00000000e-01 6.89412229e-01 5.55720768e-01] [5.00000000e-01 3.10587771e-01 5.55720768e-01] [1.89412229e-01 0.00000000e+00 5.57207682e-02] [8.10587771e-01 0.00000000e+00 5.57207682e-02] [0.00000000e+00 1.23288437e-01 8.50881229e-01] [5.79433607e-33 8.76711563e-01 8.50881229e-01] [3.76711563e-01 5.00000000e-01 3.50881229e-01] [6.23288437e-01 5.00000000e-01 3.50881229e-01] [5.00000000e-01 6.23288437e-01 6.49118771e-01] [5.00000000e-01 3.76711563e-01 6.49118771e-01] [1.23288437e-01 0.00000000e+00 1.49118771e-01] [8.76711563e-01 6.54351840e-33 1.49118771e-01] [0.00000000e+00 3.80691053e-01 5.24212663e-01] [1.41130673e-33 6.19308947e-01 5.24212663e-01] [1.19308947e-01 5.00000000e-01 2.42126625e-02] [8.80691053e-01 5.00000000e-01 2.42126625e-02] [5.00000000e-01 8.80691053e-01 9.75787337e-01] [5.00000000e-01 1.19308947e-01 9.75787337e-01] [3.80691053e-01 9.23790833e-34 4.75787337e-01] [6.19308947e-01 2.00154681e-33 4.75787337e-01] [0.00000000e+00 2.36820115e-01 6.01530126e-01] [0.00000000e+00 7.63179885e-01 6.01530126e-01] [2.63179885e-01 5.00000000e-01 1.01530126e-01] [7.36820115e-01 5.00000000e-01 1.01530126e-01] [5.00000000e-01 7.36820115e-01 8.98469874e-01] [5.00000000e-01 2.63179885e-01 8.98469874e-01] [2.36820115e-01 1.09315249e-32 3.98469874e-01] [7.63179885e-01 3.69516333e-33 3.98469874e-01] [7.49247864e-33 3.76307053e-01 6.77780425e-01] [0.00000000e+00 6.23692947e-01 6.77780425e-01] [1.23692947e-01 5.00000000e-01 1.77780425e-01] [8.76307053e-01 5.00000000e-01 1.77780425e-01] [5.00000000e-01 8.76307053e-01 8.22219575e-01] [5.00000000e-01 1.23692947e-01 8.22219575e-01] [3.76307053e-01 0.00000000e+00 3.22219575e-01] [6.23692947e-01 0.00000000e+00 3.22219575e-01] [1.82683998e-01 3.14321614e-01 4.70728032e-01] [8.17316002e-01 6.85678386e-01 4.70728032e-01] [1.85678386e-01 6.82683998e-01 9.70728032e-01] [8.14321614e-01 3.17316002e-01 9.70728032e-01] [3.17316002e-01 8.14321614e-01 2.92719684e-02] [6.82683998e-01 1.85678386e-01 2.92719684e-02] [3.14321614e-01 1.82683998e-01 5.29271968e-01] [6.85678386e-01 8.17316002e-01 5.29271968e-01] [3.17316002e-01 1.85678386e-01 2.92719684e-02] [6.82683998e-01 8.14321614e-01 2.92719684e-02] [3.14321614e-01 8.17316002e-01 5.29271968e-01] [6.85678386e-01 1.82683998e-01 5.29271968e-01] [1.82683998e-01 6.85678386e-01 4.70728032e-01] [8.17316002e-01 3.14321614e-01 4.70728032e-01] [1.85678386e-01 3.17316002e-01 9.70728032e-01] [8.14321614e-01 6.82683998e-01 9.70728032e-01] [2.03545005e-01 1.18585816e-01 6.10184887e-01] [7.96454995e-01 8.81414184e-01 6.10184887e-01] [3.81414184e-01 7.03545005e-01 1.10184887e-01] [6.18585816e-01 2.96454995e-01 1.10184887e-01] [2.96454995e-01 6.18585816e-01 8.89815113e-01] [7.03545005e-01 3.81414184e-01 8.89815113e-01] [1.18585816e-01 2.03545005e-01 3.89815113e-01] [8.81414184e-01 7.96454995e-01 3.89815113e-01] [2.96454995e-01 3.81414184e-01 8.89815113e-01] [7.03545005e-01 6.18585816e-01 8.89815113e-01] [1.18585816e-01 7.96454995e-01 3.89815113e-01] [8.81414184e-01 2.03545005e-01 3.89815113e-01] [2.03545005e-01 8.81414184e-01 6.10184887e-01] [7.96454995e-01 1.18585816e-01 6.10184887e-01] [3.81414184e-01 2.96454995e-01 1.10184887e-01] [6.18585816e-01 7.03545005e-01 1.10184887e-01] [3.27871866e-01 2.31476549e-01 6.79049687e-01] [6.72128134e-01 7.68523451e-01 6.79049687e-01] [2.68523451e-01 8.27871866e-01 1.79049687e-01] [7.31476549e-01 1.72128134e-01 1.79049687e-01] [1.72128134e-01 7.31476549e-01 8.20950313e-01] [8.27871866e-01 2.68523451e-01 8.20950313e-01] [2.31476549e-01 3.27871866e-01 3.20950313e-01] [7.68523451e-01 6.72128134e-01 3.20950313e-01] [1.72128134e-01 2.68523451e-01 8.20950313e-01] [8.27871866e-01 7.31476549e-01 8.20950313e-01] [2.31476549e-01 6.72128134e-01 3.20950313e-01] [7.68523451e-01 3.27871866e-01 3.20950313e-01] [3.27871866e-01 7.68523451e-01 6.79049687e-01] [6.72128134e-01 2.31476549e-01 6.79049687e-01] [2.68523451e-01 1.72128134e-01 1.79049687e-01] [7.31476549e-01 8.27871866e-01 1.79049687e-01] [1.92768255e-01 3.79998752e-01 7.33136974e-01] [8.07231745e-01 6.20001248e-01 7.33136974e-01] [1.20001248e-01 6.92768255e-01 2.33136974e-01] [8.79998752e-01 3.07231745e-01 2.33136974e-01] [3.07231745e-01 8.79998752e-01 7.66863026e-01] [6.92768255e-01 1.20001248e-01 7.66863026e-01] [3.79998752e-01 1.92768255e-01 2.66863026e-01] [6.20001248e-01 8.07231745e-01 2.66863026e-01] [3.07231745e-01 1.20001248e-01 7.66863026e-01] [6.92768255e-01 8.79998752e-01 7.66863026e-01] [3.79998752e-01 8.07231745e-01 2.66863026e-01] [6.20001248e-01 1.92768255e-01 2.66863026e-01] [1.92768255e-01 6.20001248e-01 7.33136974e-01] [8.07231745e-01 3.79998752e-01 7.33136974e-01] [1.20001248e-01 3.07231745e-01 2.33136974e-01] [8.79998752e-01 6.92768255e-01 2.33136974e-01]] cellpar = Cell([[10.007096196987625, 1.2668956710215212e-36, -5.959372150867074e-38], [1.3654447328738322e-36, 10.007096196987648, -1.2440016327280579e-17], [-2.4069296365228113e-36, -2.8919330169696954e-17, 24.41731786762848]]) forces = [[ 2.46693968e-31 3.12313896e-68 -1.46909866e-69] [-9.86775871e-31 -1.24925558e-67 5.87639464e-69] [-1.51484975e-45 -8.86494446e-09 3.09662576e-09] [ 4.93387935e-31 8.86494446e-09 3.09662576e-09] [ 8.86494446e-09 -3.66782162e-27 3.09662576e-09] [-8.86494446e-09 -3.66782162e-27 3.09662576e-09] [-4.54842003e-31 -8.86494446e-09 -3.09662576e-09] [-1.38765357e-31 8.86494446e-09 -3.09662576e-09] [-8.86494446e-09 3.66779078e-27 -3.09662576e-09] [ 8.86494446e-09 3.66794497e-27 -3.09662576e-09] [ 3.70040951e-31 -3.56292217e-09 -2.82311864e-09] [-4.93387935e-31 3.56292217e-09 -2.82311864e-09] [ 3.56292217e-09 3.34265238e-27 -2.82311864e-09] [-3.56292217e-09 3.34413254e-27 -2.82311864e-09] [-4.93387935e-31 -3.56292217e-09 2.82311864e-09] [-4.93387935e-31 3.56292217e-09 2.82311864e-09] [-3.56292217e-09 -3.34363915e-27 2.82311864e-09] [ 3.56292217e-09 -3.34351580e-27 2.82311864e-09] [ 9.63925125e-46 6.29002534e-09 -1.07193806e-09] [-7.52593193e-46 -6.29002534e-09 -1.07193806e-09] [-6.29002534e-09 1.26957968e-27 -1.07193806e-09] [ 6.29002534e-09 1.27007307e-27 -1.07193806e-09] [ 2.46693968e-31 6.29002534e-09 1.07193806e-09] [ 2.46693968e-31 -6.29002534e-09 1.07193806e-09] [ 6.29002534e-09 -1.26908629e-27 1.07193806e-09] [-6.29002534e-09 -1.26939466e-27 1.07193806e-09] [ 1.23346984e-30 7.54535563e-10 3.83649989e-09] [-6.16734919e-31 -7.54535563e-10 3.83649989e-09] [-7.54535563e-10 -4.54386545e-27 3.83649989e-09] [ 7.54535563e-10 -4.54287867e-27 3.83649989e-09] [ 4.81136405e-46 7.54535563e-10 -3.83649989e-09] [ 2.75227200e-46 -7.54535563e-10 -3.83649989e-09] [ 7.54535563e-10 4.54583900e-27 -3.83649989e-09] [-7.54535563e-10 4.54435884e-27 -3.83649989e-09] [-2.46693968e-31 -6.50901159e-10 6.03191193e-10] [-2.46693968e-31 6.50901159e-10 6.03191193e-10] [ 6.50901159e-10 -7.15393058e-28 6.03191193e-10] [-6.50901159e-10 -7.13419506e-28 6.03191193e-10] [-2.93545445e-47 -6.50901159e-10 -6.03191193e-10] [ 1.48273319e-46 6.50901159e-10 -6.03191193e-10] [-6.50901159e-10 7.16133140e-28 -6.03191193e-10] [ 6.50901159e-10 7.15146364e-28 -6.03191193e-10] [-4.57965557e-11 -7.83815492e-09 2.86292663e-10] [ 4.57965557e-11 7.83815492e-09 2.86292663e-10] [ 7.83815492e-09 -4.57965557e-11 2.86292663e-10] [-7.83815492e-09 4.57965557e-11 2.86292663e-10] [ 4.57965557e-11 -7.83815492e-09 -2.86292663e-10] [-4.57965557e-11 7.83815492e-09 -2.86292663e-10] [-7.83815492e-09 -4.57965557e-11 -2.86292663e-10] [ 7.83815492e-09 4.57965557e-11 -2.86292663e-10] [ 4.57965557e-11 7.83815492e-09 -2.86292663e-10] [-4.57965557e-11 -7.83815492e-09 -2.86292663e-10] [-7.83815492e-09 4.57965557e-11 -2.86292663e-10] [ 7.83815492e-09 -4.57965557e-11 -2.86292663e-10] [-4.57965557e-11 7.83815492e-09 2.86292663e-10] [ 4.57965557e-11 -7.83815492e-09 2.86292663e-10] [ 7.83815492e-09 4.57965557e-11 2.86292663e-10] [-7.83815492e-09 -4.57965557e-11 2.86292663e-10] [ 2.73370027e-09 -2.27182753e-09 -4.52549702e-09] [-2.73370027e-09 2.27182753e-09 -4.52549702e-09] [ 2.27182753e-09 2.73370027e-09 -4.52549702e-09] [-2.27182753e-09 -2.73370027e-09 -4.52549702e-09] [-2.73370027e-09 -2.27182753e-09 4.52549702e-09] [ 2.73370027e-09 2.27182753e-09 4.52549702e-09] [-2.27182753e-09 2.73370027e-09 4.52549702e-09] [ 2.27182753e-09 -2.73370027e-09 4.52549702e-09] [-2.73370027e-09 2.27182753e-09 4.52549702e-09] [ 2.73370027e-09 -2.27182753e-09 4.52549702e-09] [-2.27182753e-09 -2.73370027e-09 4.52549702e-09] [ 2.27182753e-09 2.73370027e-09 4.52549702e-09] [ 2.73370027e-09 2.27182753e-09 -4.52549702e-09] [-2.73370027e-09 -2.27182753e-09 -4.52549702e-09] [ 2.27182753e-09 -2.73370027e-09 -4.52549702e-09] [-2.27182753e-09 2.73370027e-09 -4.52549702e-09] [-8.65096973e-10 8.07381677e-10 1.94389421e-09] [ 8.65096973e-10 -8.07381677e-10 1.94389421e-09] [-8.07381677e-10 -8.65096973e-10 1.94389421e-09] [ 8.07381677e-10 8.65096973e-10 1.94389421e-09] [ 8.65096973e-10 8.07381677e-10 -1.94389421e-09] [-8.65096973e-10 -8.07381677e-10 -1.94389421e-09] [ 8.07381677e-10 -8.65096973e-10 -1.94389421e-09] [-8.07381677e-10 8.65096973e-10 -1.94389421e-09] [ 8.65096973e-10 -8.07381677e-10 -1.94389421e-09] [-8.65096973e-10 8.07381677e-10 -1.94389421e-09] [ 8.07381677e-10 8.65096973e-10 -1.94389421e-09] [-8.07381677e-10 -8.65096973e-10 -1.94389421e-09] [-8.65096973e-10 -8.07381677e-10 1.94389421e-09] [ 8.65096973e-10 8.07381677e-10 1.94389421e-09] [-8.07381677e-10 8.65096973e-10 1.94389421e-09] [ 8.07381677e-10 -8.65096973e-10 1.94389421e-09] [-1.41207238e-09 -1.16215855e-09 -8.48085144e-10] [ 1.41207238e-09 1.16215855e-09 -8.48085144e-10] [ 1.16215855e-09 -1.41207238e-09 -8.48085144e-10] [-1.16215855e-09 1.41207238e-09 -8.48085144e-10] [ 1.41207238e-09 -1.16215855e-09 8.48085144e-10] [-1.41207238e-09 1.16215855e-09 8.48085144e-10] [-1.16215855e-09 -1.41207238e-09 8.48085144e-10] [ 1.16215855e-09 1.41207238e-09 8.48085144e-10] [ 1.41207238e-09 1.16215855e-09 8.48085144e-10] [-1.41207238e-09 -1.16215855e-09 8.48085144e-10] [-1.16215855e-09 1.41207238e-09 8.48085144e-10] [ 1.16215855e-09 -1.41207238e-09 8.48085144e-10] [-1.41207238e-09 1.16215855e-09 -8.48085144e-10] [ 1.41207238e-09 -1.16215855e-09 -8.48085144e-10] [ 1.16215855e-09 1.41207238e-09 -8.48085144e-10] [-1.16215855e-09 -1.41207238e-09 -8.48085144e-10]] stress = [ 1.15468729e-11 1.15468729e-11 5.84679209e-11 5.16763940e-26 -3.31750994e-47 -2.89739029e-62] energy per atom = -4.426656257620608 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0