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: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== 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 17:24:13 -275.401785 2.1852 BFGS: 1 17:24:13 -276.480994 1.6360 BFGS: 2 17:24:13 -277.266895 0.6593 BFGS: 3 17:24:13 -277.514400 0.5432 BFGS: 4 17:24:13 -277.671490 0.4668 BFGS: 5 17:24:13 -277.849823 0.4232 BFGS: 6 17:24:13 -277.937298 0.4153 BFGS: 7 17:24:13 -277.996805 0.4182 BFGS: 8 17:24:13 -278.056197 0.4229 BFGS: 9 17:24:13 -278.129317 0.4214 BFGS: 10 17:24:14 -278.199296 0.4093 BFGS: 11 17:24:14 -278.264936 0.3908 BFGS: 12 17:24:14 -278.323223 0.3693 BFGS: 13 17:24:14 -278.372340 0.3475 BFGS: 14 17:24:14 -278.413488 0.3268 BFGS: 15 17:24:14 -278.449410 0.3079 BFGS: 16 17:24:14 -278.482715 0.2911 BFGS: 17 17:24:14 -278.515076 0.2767 BFGS: 18 17:24:15 -278.547087 0.2646 BFGS: 19 17:24:15 -278.578496 0.2549 BFGS: 20 17:24:15 -278.608837 0.2470 BFGS: 21 17:24:15 -278.638231 0.2394 BFGS: 22 17:24:15 -278.667115 0.2304 BFGS: 23 17:24:15 -278.695021 0.2189 BFGS: 24 17:24:16 -278.720810 0.2052 BFGS: 25 17:24:16 -278.743862 0.1902 BFGS: 26 17:24:17 -278.764446 0.1748 BFGS: 27 17:24:17 -278.783218 0.1598 BFGS: 28 17:24:17 -278.800739 0.1454 BFGS: 29 17:24:17 -278.817350 0.1319 BFGS: 30 17:24:18 -278.833234 0.1342 BFGS: 31 17:24:18 -278.848523 0.1358 BFGS: 32 17:24:18 -278.863370 0.1274 BFGS: 33 17:24:18 -278.877980 0.1110 BFGS: 34 17:24:18 -278.892577 0.1089 BFGS: 35 17:24:18 -278.907348 0.1250 BFGS: 36 17:24:19 -278.922388 0.1356 BFGS: 37 17:24:19 -278.937665 0.1399 BFGS: 38 17:24:19 -278.953009 0.1371 BFGS: 39 17:24:20 -278.968082 0.1265 BFGS: 40 17:24:20 -278.982329 0.1068 BFGS: 41 17:24:20 -278.994786 0.0826 BFGS: 42 17:24:20 -279.002474 0.0540 BFGS: 43 17:24:21 -279.004842 0.0520 BFGS: 44 17:24:21 -279.006602 0.0502 BFGS: 45 17:24:21 -279.006932 0.0497 BFGS: 46 17:24:21 -279.007300 0.0496 BFGS: 47 17:24:21 -279.007729 0.0498 BFGS: 48 17:24:21 -279.008219 0.0502 BFGS: 49 17:24:22 -279.008647 0.0502 BFGS: 50 17:24:22 -279.009072 0.0492 BFGS: 51 17:24:22 -279.009520 0.0471 BFGS: 52 17:24:22 -279.009920 0.0445 BFGS: 53 17:24:23 -279.010200 0.0426 BFGS: 54 17:24:23 -279.010420 0.0416 BFGS: 55 17:24:23 -279.010692 0.0411 BFGS: 56 17:24:24 -279.011121 0.0407 BFGS: 57 17:24:24 -279.011788 0.0401 BFGS: 58 17:24:24 -279.012774 0.0385 BFGS: 59 17:24:24 -279.014166 0.0375 BFGS: 60 17:24:25 -279.015610 0.0444 BFGS: 61 17:24:25 -279.017086 0.0448 BFGS: 62 17:24:25 -279.018516 0.0399 BFGS: 63 17:24:26 -279.019815 0.0341 BFGS: 64 17:24:26 -279.020914 0.0304 BFGS: 65 17:24:26 -279.021780 0.0257 BFGS: 66 17:24:26 -279.022318 0.0215 BFGS: 67 17:24:26 -279.022883 0.0190 BFGS: 68 17:24:27 -279.023362 0.0196 BFGS: 69 17:24:27 -279.023719 0.0167 BFGS: 70 17:24:27 -279.023989 0.0149 BFGS: 71 17:24:27 -279.024179 0.0112 BFGS: 72 17:24:27 -279.024303 0.0092 BFGS: 73 17:24:27 -279.024387 0.0067 BFGS: 74 17:24:27 -279.024444 0.0069 BFGS: 75 17:24:28 -279.024479 0.0065 BFGS: 76 17:24:28 -279.024497 0.0048 BFGS: 77 17:24:28 -279.024509 0.0035 BFGS: 78 17:24:28 -279.024519 0.0029 BFGS: 79 17:24:28 -279.024526 0.0029 BFGS: 80 17:24:28 -279.024531 0.0024 BFGS: 81 17:24:28 -279.024534 0.0014 BFGS: 82 17:24:28 -279.024537 0.0010 BFGS: 83 17:24:29 -279.024538 0.0009 BFGS: 84 17:24:29 -279.024539 0.0008 BFGS: 85 17:24:29 -279.024539 0.0007 BFGS: 86 17:24:29 -279.024540 0.0005 BFGS: 87 17:24:29 -279.024540 0.0004 BFGS: 88 17:24:29 -279.024541 0.0003 BFGS: 89 17:24:29 -279.024541 0.0002 BFGS: 90 17:24:29 -279.024541 0.0001 BFGS: 91 17:24:30 -279.024541 0.0000 BFGS: 92 17:24:30 -279.024541 0.0000 BFGS: 93 17:24:30 -279.024541 0.0000 BFGS: 94 17:24:31 -279.024541 0.0000 BFGS: 95 17:24:31 -279.024541 0.0000 BFGS: 96 17:24:31 -279.024541 0.0000 BFGS: 97 17:24:31 -279.024541 0.0000 BFGS: 98 17:24:31 -279.024541 0.0000 BFGS: 99 17:24:32 -279.024541 0.0000 BFGS: 100 17:24:32 -279.024541 0.0000 BFGS: 101 17:24:32 -279.024541 0.0000 BFGS: 102 17:24:32 -279.024541 0.0000 BFGS: 103 17:24:32 -279.024541 0.0000 BFGS: 104 17:24:32 -279.024541 0.0000 BFGS: 105 17:24:32 -279.024541 0.0000 BFGS: 106 17:24:32 -279.024541 0.0000 BFGS: 107 17:24:32 -279.024541 0.0000 BFGS: 108 17:24:32 -279.024541 0.0000 BFGS: 109 17:24:32 -279.024541 0.0000 BFGS: 110 17:24:32 -279.024541 0.0000 BFGS: 111 17:24:33 -279.024541 0.0000 Minimization converged after 111 steps. Maximum force component: 8.172708005438394e-09 eV/Angstrom Maximum stress component: 3.775174252518809e-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] [8.14594875e-33 1.89662131e-01 9.46634646e-01] [0.00000000e+00 8.10337869e-01 9.46634646e-01] [3.10337869e-01 5.00000000e-01 4.46634646e-01] [6.89662131e-01 5.00000000e-01 4.46634646e-01] [5.00000000e-01 6.89662131e-01 5.53365354e-01] [5.00000000e-01 3.10337869e-01 5.53365354e-01] [1.89662131e-01 6.11685192e-33 5.33653543e-02] [8.10337869e-01 6.67461957e-33 5.33653543e-02] [0.00000000e+00 1.29198917e-01 8.51731934e-01] [0.00000000e+00 8.70801083e-01 8.51731934e-01] [3.70801083e-01 5.00000000e-01 3.51731934e-01] [6.29198917e-01 5.00000000e-01 3.51731934e-01] [5.00000000e-01 6.29198917e-01 6.48268066e-01] [5.00000000e-01 3.70801083e-01 6.48268066e-01] [1.29198917e-01 1.44833667e-32 1.48268066e-01] [8.70801083e-01 9.11020498e-34 1.48268066e-01] [0.00000000e+00 3.79671091e-01 5.21357727e-01] [1.13613992e-32 6.20328909e-01 5.21357727e-01] [1.20328909e-01 5.00000000e-01 2.13577272e-02] [8.79671091e-01 5.00000000e-01 2.13577272e-02] [5.00000000e-01 8.79671091e-01 9.78642273e-01] [5.00000000e-01 1.20328909e-01 9.78642273e-01] [3.79671091e-01 0.00000000e+00 4.78642273e-01] [6.20328909e-01 0.00000000e+00 4.78642273e-01] [7.05862717e-33 2.33194772e-01 5.99461840e-01] [1.36051653e-32 7.66805228e-01 5.99461840e-01] [2.66805228e-01 5.00000000e-01 9.94618397e-02] [7.33194772e-01 5.00000000e-01 9.94618397e-02] [5.00000000e-01 7.33194772e-01 9.00538160e-01] [5.00000000e-01 2.66805228e-01 9.00538160e-01] [2.33194772e-01 0.00000000e+00 4.00538160e-01] [7.66805228e-01 3.79282003e-33 4.00538160e-01] [7.71009666e-33 3.75146192e-01 6.73974350e-01] [0.00000000e+00 6.24853808e-01 6.73974350e-01] [1.24853808e-01 5.00000000e-01 1.73974350e-01] [8.75146192e-01 5.00000000e-01 1.73974350e-01] [5.00000000e-01 8.75146192e-01 8.26025650e-01] [5.00000000e-01 1.24853808e-01 8.26025650e-01] [3.75146192e-01 2.03027425e-32 3.26025650e-01] [6.24853808e-01 3.79282003e-33 3.26025650e-01] [1.85304691e-01 3.16500835e-01 4.71183459e-01] [8.14695309e-01 6.83499165e-01 4.71183459e-01] [1.83499165e-01 6.85304691e-01 9.71183459e-01] [8.16500835e-01 3.14695309e-01 9.71183459e-01] [3.14695309e-01 8.16500835e-01 2.88165414e-02] [6.85304691e-01 1.83499165e-01 2.88165414e-02] [3.16500835e-01 1.85304691e-01 5.28816541e-01] [6.83499165e-01 8.14695309e-01 5.28816541e-01] [3.14695309e-01 1.83499165e-01 2.88165414e-02] [6.85304691e-01 8.16500835e-01 2.88165414e-02] [3.16500835e-01 8.14695309e-01 5.28816541e-01] [6.83499165e-01 1.85304691e-01 5.28816541e-01] [1.85304691e-01 6.83499165e-01 4.71183459e-01] [8.14695309e-01 3.16500835e-01 4.71183459e-01] [1.83499165e-01 3.14695309e-01 9.71183459e-01] [8.16500835e-01 6.85304691e-01 9.71183459e-01] [2.04170446e-01 1.20842836e-01 6.09382119e-01] [7.95829554e-01 8.79157164e-01 6.09382119e-01] [3.79157164e-01 7.04170446e-01 1.09382119e-01] [6.20842836e-01 2.95829554e-01 1.09382119e-01] [2.95829554e-01 6.20842836e-01 8.90617881e-01] [7.04170446e-01 3.79157164e-01 8.90617881e-01] [1.20842836e-01 2.04170446e-01 3.90617881e-01] [8.79157164e-01 7.95829554e-01 3.90617881e-01] [2.95829554e-01 3.79157164e-01 8.90617881e-01] [7.04170446e-01 6.20842836e-01 8.90617881e-01] [1.20842836e-01 7.95829554e-01 3.90617881e-01] [8.79157164e-01 2.04170446e-01 3.90617881e-01] [2.04170446e-01 8.79157164e-01 6.09382119e-01] [7.95829554e-01 1.20842836e-01 6.09382119e-01] [3.79157164e-01 2.95829554e-01 1.09382119e-01] [6.20842836e-01 7.04170446e-01 1.09382119e-01] [3.21564184e-01 2.37989804e-01 6.81127527e-01] [6.78435816e-01 7.62010196e-01 6.81127527e-01] [2.62010196e-01 8.21564184e-01 1.81127527e-01] [7.37989804e-01 1.78435816e-01 1.81127527e-01] [1.78435816e-01 7.37989804e-01 8.18872473e-01] [8.21564184e-01 2.62010196e-01 8.18872473e-01] [2.37989804e-01 3.21564184e-01 3.18872473e-01] [7.62010196e-01 6.78435816e-01 3.18872473e-01] [1.78435816e-01 2.62010196e-01 8.18872473e-01] [8.21564184e-01 7.37989804e-01 8.18872473e-01] [2.37989804e-01 6.78435816e-01 3.18872473e-01] [7.62010196e-01 3.21564184e-01 3.18872473e-01] [3.21564184e-01 7.62010196e-01 6.81127527e-01] [6.78435816e-01 2.37989804e-01 6.81127527e-01] [2.62010196e-01 1.78435816e-01 1.81127527e-01] [7.37989804e-01 8.21564184e-01 1.81127527e-01] [1.80475182e-01 3.84086067e-01 7.30532703e-01] [8.19524818e-01 6.15913933e-01 7.30532703e-01] [1.15913933e-01 6.80475182e-01 2.30532703e-01] [8.84086067e-01 3.19524818e-01 2.30532703e-01] [3.19524818e-01 8.84086067e-01 7.69467297e-01] [6.80475182e-01 1.15913933e-01 7.69467297e-01] [3.84086067e-01 1.80475182e-01 2.69467297e-01] [6.15913933e-01 8.19524818e-01 2.69467297e-01] [3.19524818e-01 1.15913933e-01 7.69467297e-01] [6.80475182e-01 8.84086067e-01 7.69467297e-01] [3.84086067e-01 8.19524818e-01 2.69467297e-01] [6.15913933e-01 1.80475182e-01 2.69467297e-01] [1.80475182e-01 6.15913933e-01 7.30532703e-01] [8.19524818e-01 3.84086067e-01 7.30532703e-01] [1.15913933e-01 3.19524818e-01 2.30532703e-01] [8.84086067e-01 6.80475182e-01 2.30532703e-01]] cellpar = Cell([[10.358775400847483, -4.665723850063687e-38, -5.09692988671461e-43], [-1.116805705899376e-36, 10.358775400847492, -4.414761791922073e-18], [3.3023745406698825e-38, -1.060412213943276e-17, 24.320703623325063]]) forces = [[-6.58359099e-32 2.24650760e-49 -5.15239685e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.27681765e-31 -8.17270801e-09 -4.84088967e-10] [-8.81777583e-46 8.17270801e-09 -4.84088967e-10] [ 8.17270801e-09 2.11068669e-28 -4.84088967e-10] [-8.17270801e-09 2.11068669e-28 -4.84088967e-10] [-5.10727059e-31 -8.17270801e-09 4.84088967e-10] [-5.10727059e-31 8.17270801e-09 4.84088967e-10] [-8.17270801e-09 -2.11068669e-28 4.84088967e-10] [ 8.17270801e-09 -2.11068669e-28 4.84088967e-10] [ 5.64185207e-47 -4.27166605e-10 7.63313311e-09] [-3.83045294e-31 4.27166605e-10 7.63313311e-09] [ 4.27166605e-10 -3.32788337e-27 7.63313311e-09] [-4.27166605e-10 -3.32839410e-27 7.63313311e-09] [ 3.56892977e-47 -4.27166605e-10 -7.63313311e-09] [-5.64185207e-47 4.27166605e-10 -7.63313311e-09] [-4.27166605e-10 3.32835420e-27 -7.63313311e-09] [ 4.27166605e-10 3.32877715e-27 -7.63313311e-09] [-7.36373432e-46 6.89627441e-09 5.25193033e-09] [ 7.50636047e-46 -6.89627441e-09 5.25193033e-09] [-6.89627441e-09 -2.28939468e-27 5.25193033e-09] [ 6.89627441e-09 -2.29041613e-27 5.25193033e-09] [-7.50636047e-46 6.89627441e-09 -5.25193033e-09] [ 7.36373432e-46 -6.89627441e-09 -5.25193033e-09] [ 6.89627441e-09 2.28939468e-27 -5.25193033e-09] [-6.89627441e-09 2.28939468e-27 -5.25193033e-09] [-1.92542369e-46 1.76845436e-09 -1.38516801e-09] [ 1.88780682e-46 -1.76845436e-09 -1.38516801e-09] [-1.76845436e-09 6.04205437e-28 -1.38516801e-09] [ 1.76845436e-09 6.03950074e-28 -1.38516801e-09] [ 1.27681765e-31 1.76845436e-09 1.38516801e-09] [ 6.38408823e-32 -1.76845436e-09 1.38516801e-09] [ 1.76845436e-09 -6.04105686e-28 1.38516801e-09] [-1.76845436e-09 -6.04077756e-28 1.38516801e-09] [ 4.42584442e-46 -4.11932903e-09 -1.12738333e-09] [-4.45646065e-46 4.11932903e-09 -1.12738333e-09] [ 4.11932903e-09 4.91042096e-28 -1.12738333e-09] [-4.11932903e-09 4.92063550e-28 -1.12738333e-09] [ 2.55363529e-31 -4.11932903e-09 1.12738333e-09] [-7.66090588e-31 4.11932903e-09 1.12738333e-09] [-4.11932903e-09 -4.92063550e-28 1.12738333e-09] [ 4.11932903e-09 -4.91042096e-28 1.12738333e-09] [ 5.67399575e-11 2.07577336e-09 -7.14506751e-10] [-5.67399575e-11 -2.07577336e-09 -7.14506751e-10] [-2.07577336e-09 5.67399575e-11 -7.14506751e-10] [ 2.07577336e-09 -5.67399575e-11 -7.14506751e-10] [-5.67399575e-11 2.07577336e-09 7.14506751e-10] [ 5.67399575e-11 -2.07577336e-09 7.14506751e-10] [ 2.07577336e-09 5.67399575e-11 7.14506751e-10] [-2.07577336e-09 -5.67399575e-11 7.14506751e-10] [-5.67399575e-11 -2.07577336e-09 7.14506751e-10] [ 5.67399575e-11 2.07577336e-09 7.14506751e-10] [ 2.07577336e-09 -5.67399575e-11 7.14506751e-10] [-2.07577336e-09 5.67399575e-11 7.14506751e-10] [ 5.67399575e-11 -2.07577336e-09 -7.14506751e-10] [-5.67399575e-11 2.07577336e-09 -7.14506751e-10] [-2.07577336e-09 -5.67399575e-11 -7.14506751e-10] [ 2.07577336e-09 5.67399575e-11 -7.14506751e-10] [-2.44425277e-09 9.65926103e-10 3.40108323e-09] [ 2.44425277e-09 -9.65926103e-10 3.40108323e-09] [-9.65926103e-10 -2.44425277e-09 3.40108323e-09] [ 9.65926103e-10 2.44425277e-09 3.40108323e-09] [ 2.44425277e-09 9.65926103e-10 -3.40108323e-09] [-2.44425277e-09 -9.65926103e-10 -3.40108323e-09] [ 9.65926103e-10 -2.44425277e-09 -3.40108323e-09] [-9.65926103e-10 2.44425277e-09 -3.40108323e-09] [ 2.44425277e-09 -9.65926103e-10 -3.40108323e-09] [-2.44425277e-09 9.65926103e-10 -3.40108323e-09] [ 9.65926103e-10 2.44425277e-09 -3.40108323e-09] [-9.65926103e-10 -2.44425277e-09 -3.40108323e-09] [-2.44425277e-09 -9.65926103e-10 3.40108323e-09] [ 2.44425277e-09 9.65926103e-10 3.40108323e-09] [-9.65926103e-10 2.44425277e-09 3.40108323e-09] [ 9.65926103e-10 -2.44425277e-09 3.40108323e-09] [-1.83985827e-09 -5.67406557e-09 2.78904947e-09] [ 1.83985827e-09 5.67406557e-09 2.78904947e-09] [ 5.67406557e-09 -1.83985827e-09 2.78904947e-09] [-5.67406557e-09 1.83985827e-09 2.78904947e-09] [ 1.83985827e-09 -5.67406557e-09 -2.78904947e-09] [-1.83985827e-09 5.67406557e-09 -2.78904947e-09] [-5.67406557e-09 -1.83985827e-09 -2.78904947e-09] [ 5.67406557e-09 1.83985827e-09 -2.78904947e-09] [ 1.83985827e-09 5.67406557e-09 -2.78904947e-09] [-1.83985827e-09 -5.67406557e-09 -2.78904947e-09] [-5.67406557e-09 1.83985827e-09 -2.78904947e-09] [ 5.67406557e-09 -1.83985827e-09 -2.78904947e-09] [-1.83985827e-09 5.67406557e-09 2.78904947e-09] [ 1.83985827e-09 -5.67406557e-09 2.78904947e-09] [ 5.67406557e-09 1.83985827e-09 2.78904947e-09] [-5.67406557e-09 -1.83985827e-09 2.78904947e-09] [-4.41349397e-09 1.13069910e-09 2.44583809e-09] [ 4.41349397e-09 -1.13069910e-09 2.44583809e-09] [-1.13069910e-09 -4.41349397e-09 2.44583809e-09] [ 1.13069910e-09 4.41349397e-09 2.44583809e-09] [ 4.41349397e-09 1.13069910e-09 -2.44583809e-09] [-4.41349397e-09 -1.13069910e-09 -2.44583809e-09] [ 1.13069910e-09 -4.41349397e-09 -2.44583809e-09] [-1.13069910e-09 4.41349397e-09 -2.44583809e-09] [ 4.41349397e-09 -1.13069910e-09 -2.44583809e-09] [-4.41349397e-09 1.13069910e-09 -2.44583809e-09] [ 1.13069910e-09 4.41349397e-09 -2.44583809e-09] [-1.13069910e-09 -4.41349397e-09 -2.44583809e-09] [-4.41349397e-09 -1.13069910e-09 2.44583809e-09] [ 4.41349397e-09 1.13069910e-09 2.44583809e-09] [-1.13069910e-09 4.41349397e-09 2.44583809e-09] [ 1.13069910e-09 -4.41349397e-09 2.44583809e-09]] stress = [-3.77517425e-11 -3.77517425e-11 -2.10891317e-11 2.81473758e-27 -1.06588892e-49 4.46955480e-65] energy per atom = -2.6323069884066053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0