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 17:25:44 -466.410322 1.5635 BFGS: 1 17:25:44 -467.165457 1.0226 BFGS: 2 17:25:44 -468.168127 0.5310 BFGS: 3 17:25:44 -468.357674 0.4866 BFGS: 4 17:25:44 -468.475254 0.4158 BFGS: 5 17:25:44 -468.546051 0.4060 BFGS: 6 17:25:44 -468.586846 0.3878 BFGS: 7 17:25:44 -468.627962 0.3642 BFGS: 8 17:25:45 -468.694223 0.3260 BFGS: 9 17:25:45 -468.757407 0.2950 BFGS: 10 17:25:45 -468.814470 0.2716 BFGS: 11 17:25:45 -468.859084 0.2547 BFGS: 12 17:25:45 -468.890690 0.2435 BFGS: 13 17:25:45 -468.916326 0.2373 BFGS: 14 17:25:46 -468.952428 0.2273 BFGS: 15 17:25:46 -468.984365 0.2192 BFGS: 16 17:25:46 -469.011586 0.2121 BFGS: 17 17:25:46 -469.034904 0.1753 BFGS: 18 17:25:46 -469.057162 0.1775 BFGS: 19 17:25:46 -469.073731 0.1383 BFGS: 20 17:25:47 -469.084497 0.1293 BFGS: 21 17:25:47 -469.093838 0.1220 BFGS: 22 17:25:47 -469.105273 0.1184 BFGS: 23 17:25:47 -469.119720 0.1030 BFGS: 24 17:25:47 -469.133937 0.1010 BFGS: 25 17:25:48 -469.147143 0.0865 BFGS: 26 17:25:48 -469.156833 0.1016 BFGS: 27 17:25:48 -469.162640 0.0743 BFGS: 28 17:25:49 -469.166196 0.0694 BFGS: 29 17:25:49 -469.167741 0.0683 BFGS: 30 17:25:49 -469.168556 0.0684 BFGS: 31 17:25:50 -469.169050 0.0692 BFGS: 32 17:25:50 -469.169445 0.0700 BFGS: 33 17:25:50 -469.169878 0.0702 BFGS: 34 17:25:51 -469.170485 0.0693 BFGS: 35 17:25:51 -469.171282 0.0667 BFGS: 36 17:25:52 -469.172188 0.0625 BFGS: 37 17:25:53 -469.173181 0.0577 BFGS: 38 17:25:53 -469.174454 0.0527 BFGS: 39 17:25:54 -469.176231 0.0484 BFGS: 40 17:25:54 -469.178328 0.0500 BFGS: 41 17:25:54 -469.180103 0.0416 BFGS: 42 17:25:54 -469.181305 0.0421 BFGS: 43 17:25:55 -469.182280 0.0426 BFGS: 44 17:25:56 -469.183382 0.0420 BFGS: 45 17:25:57 -469.184696 0.0395 BFGS: 46 17:25:57 -469.186235 0.0420 BFGS: 47 17:25:58 -469.188097 0.0394 BFGS: 48 17:25:58 -469.190131 0.0410 BFGS: 49 17:25:58 -469.192326 0.0479 BFGS: 50 17:25:59 -469.194564 0.0518 BFGS: 51 17:25:59 -469.196712 0.0527 BFGS: 52 17:25:59 -469.198672 0.0510 BFGS: 53 17:25:59 -469.200391 0.0473 BFGS: 54 17:25:59 -469.201880 0.0416 BFGS: 55 17:25:59 -469.203214 0.0336 BFGS: 56 17:25:59 -469.204537 0.0373 BFGS: 57 17:25:59 -469.206019 0.0400 BFGS: 58 17:26:00 -469.207644 0.0362 BFGS: 59 17:26:00 -469.209643 0.0442 BFGS: 60 17:26:00 -469.212014 0.0607 BFGS: 61 17:26:01 -469.214833 0.0679 BFGS: 62 17:26:01 -469.217181 0.0662 BFGS: 63 17:26:01 -469.219276 0.0600 BFGS: 64 17:26:02 -469.221127 0.0512 BFGS: 65 17:26:03 -469.222692 0.0404 BFGS: 66 17:26:03 -469.223914 0.0281 BFGS: 67 17:26:03 -469.224732 0.0151 BFGS: 68 17:26:04 -469.225075 0.0099 BFGS: 69 17:26:04 -469.225110 0.0085 BFGS: 70 17:26:04 -469.225198 0.0047 BFGS: 71 17:26:04 -469.225225 0.0051 BFGS: 72 17:26:04 -469.225294 0.0071 BFGS: 73 17:26:04 -469.225354 0.0076 BFGS: 74 17:26:05 -469.225432 0.0081 BFGS: 75 17:26:05 -469.225497 0.0069 BFGS: 76 17:26:05 -469.225541 0.0036 BFGS: 77 17:26:05 -469.225558 0.0021 BFGS: 78 17:26:06 -469.225562 0.0010 BFGS: 79 17:26:06 -469.225563 0.0005 BFGS: 80 17:26:06 -469.225563 0.0003 BFGS: 81 17:26:06 -469.225563 0.0002 BFGS: 82 17:26:06 -469.225563 0.0001 BFGS: 83 17:26:07 -469.225563 0.0000 BFGS: 84 17:26:07 -469.225563 0.0000 BFGS: 85 17:26:07 -469.225563 0.0000 BFGS: 86 17:26:07 -469.225563 0.0000 BFGS: 87 17:26:07 -469.225563 0.0000 BFGS: 88 17:26:07 -469.225563 0.0000 BFGS: 89 17:26:07 -469.225563 0.0000 BFGS: 90 17:26:07 -469.225563 0.0000 BFGS: 91 17:26:07 -469.225563 0.0000 BFGS: 92 17:26:07 -469.225563 0.0000 BFGS: 93 17:26:07 -469.225563 0.0000 BFGS: 94 17:26:07 -469.225563 0.0000 Minimization converged after 94 steps. Maximum force component: 8.864929064358821e-09 eV/Angstrom Maximum stress component: 5.846733247961017e-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 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.04749398e-33 1.89412229e-01 9.44279232e-01] [7.92413058e-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 5.55717923e-33 5.57207682e-02] [8.10587771e-01 0.00000000e+00 5.57207682e-02] [6.15271272e-33 1.23288437e-01 8.50881229e-01] [7.85053059e-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 1.01520763e-33 1.49118771e-01] [8.76711563e-01 0.00000000e+00 1.49118771e-01] [6.58329828e-33 3.80691053e-01 5.24212663e-01] [0.00000000e+00 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 1.17013506e-32 4.75787337e-01] [6.19308947e-01 0.00000000e+00 4.75787337e-01] [4.65369861e-33 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 3.13703970e-33 3.98469874e-01] [7.63179885e-01 9.25715397e-33 3.98469874e-01] [0.00000000e+00 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 4.13781311e-33 3.22219575e-01] [6.23692947e-01 4.44574338e-33 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([[10.00709619698765, -5.640669096538523e-37, -3.506448044486247e-38], [1.0470547937528276e-36, 10.00709619698762, -1.1725105702809471e-18], [-1.5503469152725413e-37, -2.793540165176719e-18, 24.41731786762847]]) forces = [[ 9.67946007e-69 9.25102379e-32 -1.08392314e-50] [-1.05172591e-68 -1.23346984e-31 -3.76208349e-31] [ 4.93387935e-31 -8.86492906e-09 3.09660720e-09] [ 9.07886922e-46 8.86492906e-09 3.09660720e-09] [ 8.86492906e-09 -3.54277101e-28 3.09660720e-09] [-8.86492906e-09 -3.53722039e-28 3.09660720e-09] [-2.46693968e-31 -8.86492906e-09 -3.09660720e-09] [-2.46693968e-31 8.86492906e-09 -3.09660720e-09] [-8.86492906e-09 3.54277101e-28 -3.09660720e-09] [ 8.86492906e-09 3.53290325e-28 -3.09660720e-09] [ 4.93387935e-31 -3.56290103e-09 -2.82312148e-09] [ 4.93387935e-31 3.56290103e-09 -2.82312148e-09] [ 3.56290103e-09 3.22741411e-28 -2.82312148e-09] [-3.56290103e-09 3.23234799e-28 -2.82312148e-09] [-2.46693968e-31 -3.56290103e-09 2.82312148e-09] [ 2.46693968e-31 3.56290103e-09 2.82312148e-09] [-3.56290103e-09 -3.22988105e-28 2.82312148e-09] [ 3.56290103e-09 -3.23234799e-28 2.82312148e-09] [ 2.46693968e-31 6.29001257e-09 -1.07188606e-09] [-4.93387935e-31 -6.29001257e-09 -1.07188606e-09] [-6.29001257e-09 1.22632501e-28 -1.07188606e-09] [ 6.29001257e-09 1.22385808e-28 -1.07188606e-09] [-2.46693968e-31 6.29001257e-09 1.07188606e-09] [-6.64937564e-46 -6.29001257e-09 1.07188606e-09] [ 6.29001257e-09 -1.22755848e-28 1.07188606e-09] [-6.29001257e-09 -1.22632501e-28 1.07188606e-09] [ 1.23346984e-31 7.54551141e-10 3.83650402e-09] [ 6.16734919e-32 -7.54551141e-10 3.83650402e-09] [-7.54551141e-10 -4.38927328e-28 3.83650402e-09] [ 7.54551141e-10 -4.39050675e-28 3.83650402e-09] [ 3.08367460e-32 7.54551141e-10 -3.83650402e-09] [-5.45902146e-47 -7.54551141e-10 -3.83650402e-09] [ 7.54551141e-10 4.38927328e-28 -3.83650402e-09] [-7.54551141e-10 4.38927328e-28 -3.83650402e-09] [-2.46693968e-31 -6.50927953e-10 6.03173978e-10] [ 1.48016381e-30 6.50927953e-10 6.03173978e-10] [ 6.50927953e-10 -6.99947948e-29 6.03173978e-10] [-6.50927953e-10 -6.99947948e-29 6.03173978e-10] [ 9.86775871e-31 -6.50927953e-10 -6.03173978e-10] [ 6.16734919e-31 6.50927953e-10 -6.03173978e-10] [-6.50927953e-10 6.87613250e-29 -6.03173978e-10] [ 6.50927953e-10 7.05498562e-29 -6.03173978e-10] [-4.57879351e-11 -7.83815738e-09 2.86244726e-10] [ 4.57879351e-11 7.83815738e-09 2.86244726e-10] [ 7.83815738e-09 -4.57879351e-11 2.86244726e-10] [-7.83815738e-09 4.57879351e-11 2.86244726e-10] [ 4.57879351e-11 -7.83815738e-09 -2.86244726e-10] [-4.57879351e-11 7.83815738e-09 -2.86244726e-10] [-7.83815738e-09 -4.57879351e-11 -2.86244726e-10] [ 7.83815738e-09 4.57879351e-11 -2.86244726e-10] [ 4.57879351e-11 7.83815738e-09 -2.86244726e-10] [-4.57879351e-11 -7.83815738e-09 -2.86244726e-10] [-7.83815738e-09 4.57879351e-11 -2.86244726e-10] [ 7.83815738e-09 -4.57879351e-11 -2.86244726e-10] [-4.57879351e-11 7.83815738e-09 2.86244726e-10] [ 4.57879351e-11 -7.83815738e-09 2.86244726e-10] [ 7.83815738e-09 4.57879351e-11 2.86244726e-10] [-7.83815738e-09 -4.57879351e-11 2.86244726e-10] [ 2.73369843e-09 -2.27183794e-09 -4.52552266e-09] [-2.73369843e-09 2.27183794e-09 -4.52552266e-09] [ 2.27183794e-09 2.73369843e-09 -4.52552266e-09] [-2.27183794e-09 -2.73369843e-09 -4.52552266e-09] [-2.73369843e-09 -2.27183794e-09 4.52552266e-09] [ 2.73369843e-09 2.27183794e-09 4.52552266e-09] [-2.27183794e-09 2.73369843e-09 4.52552266e-09] [ 2.27183794e-09 -2.73369843e-09 4.52552266e-09] [-2.73369843e-09 2.27183794e-09 4.52552266e-09] [ 2.73369843e-09 -2.27183794e-09 4.52552266e-09] [-2.27183794e-09 -2.73369843e-09 4.52552266e-09] [ 2.27183794e-09 2.73369843e-09 4.52552266e-09] [ 2.73369843e-09 2.27183794e-09 -4.52552266e-09] [-2.73369843e-09 -2.27183794e-09 -4.52552266e-09] [ 2.27183794e-09 -2.73369843e-09 -4.52552266e-09] [-2.27183794e-09 2.73369843e-09 -4.52552266e-09] [-8.65089905e-10 8.07402925e-10 1.94391401e-09] [ 8.65089905e-10 -8.07402925e-10 1.94391401e-09] [-8.07402925e-10 -8.65089905e-10 1.94391401e-09] [ 8.07402925e-10 8.65089905e-10 1.94391401e-09] [ 8.65089905e-10 8.07402925e-10 -1.94391401e-09] [-8.65089905e-10 -8.07402925e-10 -1.94391401e-09] [ 8.07402925e-10 -8.65089905e-10 -1.94391401e-09] [-8.07402925e-10 8.65089905e-10 -1.94391401e-09] [ 8.65089905e-10 -8.07402925e-10 -1.94391401e-09] [-8.65089905e-10 8.07402925e-10 -1.94391401e-09] [ 8.07402925e-10 8.65089905e-10 -1.94391401e-09] [-8.07402925e-10 -8.65089905e-10 -1.94391401e-09] [-8.65089905e-10 -8.07402925e-10 1.94391401e-09] [ 8.65089905e-10 8.07402925e-10 1.94391401e-09] [-8.07402925e-10 8.65089905e-10 1.94391401e-09] [ 8.07402925e-10 -8.65089905e-10 1.94391401e-09] [-1.41205258e-09 -1.16218103e-09 -8.48089046e-10] [ 1.41205258e-09 1.16218103e-09 -8.48089046e-10] [ 1.16218103e-09 -1.41205258e-09 -8.48089046e-10] [-1.16218103e-09 1.41205258e-09 -8.48089046e-10] [ 1.41205258e-09 -1.16218103e-09 8.48089046e-10] [-1.41205258e-09 1.16218103e-09 8.48089046e-10] [-1.16218103e-09 -1.41205258e-09 8.48089046e-10] [ 1.16218103e-09 1.41205258e-09 8.48089046e-10] [ 1.41205258e-09 1.16218103e-09 8.48089046e-10] [-1.41205258e-09 -1.16218103e-09 8.48089046e-10] [-1.16218103e-09 1.41205258e-09 8.48089046e-10] [ 1.16218103e-09 -1.41205258e-09 8.48089046e-10] [-1.41205258e-09 1.16218103e-09 -8.48089046e-10] [ 1.41205258e-09 -1.16218103e-09 -8.48089046e-10] [ 1.16218103e-09 1.41205258e-09 -8.48089046e-10] [-1.16218103e-09 -1.41205258e-09 -8.48089046e-10]] stress = [ 1.15461818e-11 1.15461818e-11 5.84673325e-11 -9.57845766e-27 -2.13685031e-48 3.21633877e-64] energy per atom = -4.426656257620604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0