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 09:50:28 -275.401785 2.185165 BFGS: 1 09:50:28 -276.480994 1.635960 BFGS: 2 09:50:28 -277.266895 0.659299 BFGS: 3 09:50:28 -277.514400 0.543229 BFGS: 4 09:50:28 -277.671490 0.466833 BFGS: 5 09:50:29 -277.849823 0.423197 BFGS: 6 09:50:29 -277.937298 0.415311 BFGS: 7 09:50:29 -277.996805 0.418243 BFGS: 8 09:50:29 -278.056197 0.422945 BFGS: 9 09:50:29 -278.129317 0.421364 BFGS: 10 09:50:29 -278.199296 0.409302 BFGS: 11 09:50:29 -278.264936 0.390751 BFGS: 12 09:50:30 -278.323223 0.369310 BFGS: 13 09:50:30 -278.372340 0.347509 BFGS: 14 09:50:30 -278.413488 0.326802 BFGS: 15 09:50:30 -278.449410 0.307895 BFGS: 16 09:50:30 -278.482715 0.291123 BFGS: 17 09:50:31 -278.515076 0.276668 BFGS: 18 09:50:31 -278.547087 0.264634 BFGS: 19 09:50:31 -278.578496 0.254931 BFGS: 20 09:50:31 -278.608837 0.246980 BFGS: 21 09:50:32 -278.638231 0.239412 BFGS: 22 09:50:32 -278.667115 0.230420 BFGS: 23 09:50:32 -278.695021 0.218943 BFGS: 24 09:50:33 -278.720810 0.205207 BFGS: 25 09:50:33 -278.743862 0.190169 BFGS: 26 09:50:33 -278.764446 0.174806 BFGS: 27 09:50:33 -278.783218 0.159772 BFGS: 28 09:50:33 -278.800739 0.145411 BFGS: 29 09:50:33 -278.817350 0.131876 BFGS: 30 09:50:34 -278.833234 0.134162 BFGS: 31 09:50:34 -278.848523 0.135778 BFGS: 32 09:50:34 -278.863370 0.127388 BFGS: 33 09:50:34 -278.877980 0.111014 BFGS: 34 09:50:34 -278.892577 0.108908 BFGS: 35 09:50:34 -278.907348 0.124955 BFGS: 36 09:50:34 -278.922388 0.135596 BFGS: 37 09:50:35 -278.937665 0.139876 BFGS: 38 09:50:35 -278.953009 0.137109 BFGS: 39 09:50:35 -278.968082 0.126520 BFGS: 40 09:50:35 -278.982329 0.106773 BFGS: 41 09:50:36 -278.994786 0.082594 BFGS: 42 09:50:36 -279.002474 0.053952 BFGS: 43 09:50:36 -279.004842 0.051985 BFGS: 44 09:50:37 -279.006602 0.050216 BFGS: 45 09:50:37 -279.006932 0.049710 BFGS: 46 09:50:37 -279.007300 0.049576 BFGS: 47 09:50:37 -279.007729 0.049841 BFGS: 48 09:50:38 -279.008219 0.050243 BFGS: 49 09:50:38 -279.008647 0.050162 BFGS: 50 09:50:38 -279.009072 0.049189 BFGS: 51 09:50:38 -279.009520 0.047134 BFGS: 52 09:50:39 -279.009920 0.044512 BFGS: 53 09:50:39 -279.010200 0.042574 BFGS: 54 09:50:39 -279.010420 0.041603 BFGS: 55 09:50:39 -279.010692 0.041102 BFGS: 56 09:50:40 -279.011121 0.040741 BFGS: 57 09:50:40 -279.011788 0.040114 BFGS: 58 09:50:40 -279.012774 0.038522 BFGS: 59 09:50:41 -279.014166 0.037509 BFGS: 60 09:50:41 -279.015610 0.044442 BFGS: 61 09:50:41 -279.017086 0.044769 BFGS: 62 09:50:42 -279.018516 0.039941 BFGS: 63 09:50:42 -279.019815 0.034085 BFGS: 64 09:50:42 -279.020914 0.030419 BFGS: 65 09:50:43 -279.021780 0.025720 BFGS: 66 09:50:43 -279.022318 0.021453 BFGS: 67 09:50:43 -279.022883 0.019027 BFGS: 68 09:50:44 -279.023362 0.019572 BFGS: 69 09:50:44 -279.023719 0.016673 BFGS: 70 09:50:44 -279.023989 0.014920 BFGS: 71 09:50:44 -279.024179 0.011208 BFGS: 72 09:50:45 -279.024303 0.009228 BFGS: 73 09:50:45 -279.024387 0.006725 BFGS: 74 09:50:45 -279.024444 0.006903 BFGS: 75 09:50:45 -279.024479 0.006541 BFGS: 76 09:50:45 -279.024497 0.004840 BFGS: 77 09:50:46 -279.024509 0.003492 BFGS: 78 09:50:46 -279.024519 0.002919 BFGS: 79 09:50:46 -279.024526 0.002932 BFGS: 80 09:50:46 -279.024531 0.002355 BFGS: 81 09:50:46 -279.024534 0.001449 BFGS: 82 09:50:46 -279.024537 0.000997 BFGS: 83 09:50:47 -279.024538 0.000887 BFGS: 84 09:50:47 -279.024539 0.000797 BFGS: 85 09:50:47 -279.024539 0.000679 BFGS: 86 09:50:47 -279.024540 0.000479 BFGS: 87 09:50:47 -279.024540 0.000398 BFGS: 88 09:50:47 -279.024541 0.000345 BFGS: 89 09:50:48 -279.024541 0.000243 BFGS: 90 09:50:48 -279.024541 0.000129 BFGS: 91 09:50:48 -279.024541 0.000048 BFGS: 92 09:50:48 -279.024541 0.000021 BFGS: 93 09:50:48 -279.024541 0.000012 BFGS: 94 09:50:49 -279.024541 0.000006 BFGS: 95 09:50:49 -279.024541 0.000004 BFGS: 96 09:50:49 -279.024541 0.000003 BFGS: 97 09:50:50 -279.024541 0.000002 BFGS: 98 09:50:50 -279.024541 0.000001 BFGS: 99 09:50:50 -279.024541 0.000001 BFGS: 100 09:50:50 -279.024541 0.000000 BFGS: 101 09:50:51 -279.024541 0.000000 BFGS: 102 09:50:51 -279.024541 0.000000 BFGS: 103 09:50:51 -279.024541 0.000000 BFGS: 104 09:50:51 -279.024541 0.000000 BFGS: 105 09:50:52 -279.024541 0.000000 BFGS: 106 09:50:52 -279.024541 0.000000 BFGS: 107 09:50:52 -279.024541 0.000000 BFGS: 108 09:50:53 -279.024541 0.000000 BFGS: 109 09:50:53 -279.024541 0.000000 BFGS: 110 09:50:54 -279.024541 0.000000 BFGS: 111 09:50:54 -279.024541 0.000000 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