element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] 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'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 16:30:45 -155.376653 0.421111 BFGS: 1 16:30:45 -155.418531 0.313143 BFGS: 2 16:30:45 -155.490017 0.177824 BFGS: 3 16:30:45 -155.502215 0.172747 BFGS: 4 16:30:46 -155.549915 0.181584 BFGS: 5 16:30:46 -155.576893 0.160258 BFGS: 6 16:30:46 -155.598570 0.157428 BFGS: 7 16:30:46 -155.611371 0.141443 BFGS: 8 16:30:46 -155.621128 0.135627 BFGS: 9 16:30:46 -155.626582 0.126080 BFGS: 10 16:30:46 -155.630199 0.116385 BFGS: 11 16:30:46 -155.633211 0.111171 BFGS: 12 16:30:46 -155.636420 0.105989 BFGS: 13 16:30:46 -155.639933 0.098632 BFGS: 14 16:30:46 -155.644081 0.095273 BFGS: 15 16:30:46 -155.649530 0.102175 BFGS: 16 16:30:46 -155.656319 0.089162 BFGS: 17 16:30:46 -155.662571 0.092939 BFGS: 18 16:30:46 -155.666723 0.069068 BFGS: 19 16:30:46 -155.669498 0.067844 BFGS: 20 16:30:46 -155.672012 0.074204 BFGS: 21 16:30:46 -155.674195 0.052624 BFGS: 22 16:30:46 -155.675458 0.032101 BFGS: 23 16:30:46 -155.675983 0.020442 BFGS: 24 16:30:46 -155.676244 0.022887 BFGS: 25 16:30:46 -155.676414 0.017354 BFGS: 26 16:30:46 -155.676498 0.013296 BFGS: 27 16:30:46 -155.676536 0.009637 BFGS: 28 16:30:46 -155.676561 0.007175 BFGS: 29 16:30:46 -155.676579 0.006952 BFGS: 30 16:30:46 -155.676586 0.004501 BFGS: 31 16:30:46 -155.676590 0.002249 BFGS: 32 16:30:46 -155.676591 0.001752 BFGS: 33 16:30:46 -155.676593 0.002493 BFGS: 34 16:30:46 -155.676594 0.002387 BFGS: 35 16:30:46 -155.676595 0.001754 BFGS: 36 16:30:46 -155.676596 0.001329 BFGS: 37 16:30:46 -155.676597 0.001010 BFGS: 38 16:30:46 -155.676598 0.001011 BFGS: 39 16:30:46 -155.676598 0.001022 BFGS: 40 16:30:46 -155.676598 0.001025 BFGS: 41 16:30:46 -155.676598 0.001016 BFGS: 42 16:30:46 -155.676599 0.000988 BFGS: 43 16:30:46 -155.676599 0.000946 BFGS: 44 16:30:47 -155.676599 0.000906 BFGS: 45 16:30:47 -155.676599 0.000865 BFGS: 46 16:30:47 -155.676599 0.001425 BFGS: 47 16:30:47 -155.676600 0.001912 BFGS: 48 16:30:47 -155.676600 0.002022 BFGS: 49 16:30:47 -155.676601 0.001555 BFGS: 50 16:30:47 -155.676602 0.000938 BFGS: 51 16:30:47 -155.676602 0.001235 BFGS: 52 16:30:47 -155.676603 0.001430 BFGS: 53 16:30:47 -155.676603 0.001085 BFGS: 54 16:30:47 -155.676604 0.000525 BFGS: 55 16:30:47 -155.676604 0.000141 BFGS: 56 16:30:47 -155.676604 0.000088 BFGS: 57 16:30:47 -155.676604 0.000064 BFGS: 58 16:30:47 -155.676604 0.000035 BFGS: 59 16:30:47 -155.676604 0.000026 BFGS: 60 16:30:47 -155.676604 0.000019 BFGS: 61 16:30:47 -155.676604 0.000006 BFGS: 62 16:30:47 -155.676604 0.000003 BFGS: 63 16:30:47 -155.676604 0.000001 BFGS: 64 16:30:47 -155.676604 0.000001 BFGS: 65 16:30:47 -155.676604 0.000001 BFGS: 66 16:30:47 -155.676604 0.000001 BFGS: 67 16:30:47 -155.676604 0.000000 BFGS: 68 16:30:47 -155.676604 0.000000 BFGS: 69 16:30:47 -155.676604 0.000000 BFGS: 70 16:30:47 -155.676604 0.000000 BFGS: 71 16:30:47 -155.676604 0.000000 BFGS: 72 16:30:47 -155.676604 0.000000 BFGS: 73 16:30:47 -155.676604 0.000000 BFGS: 74 16:30:47 -155.676604 0.000000 BFGS: 75 16:30:47 -155.676604 0.000000 BFGS: 76 16:30:47 -155.676604 0.000000 BFGS: 77 16:30:47 -155.676604 0.000000 BFGS: 78 16:30:47 -155.676604 0.000000 BFGS: 79 16:30:47 -155.676604 0.000000 BFGS: 80 16:30:47 -155.676604 0.000000 BFGS: 81 16:30:47 -155.676604 0.000000 Minimization converged after 81 steps. Maximum force component: 9.222058713030667e-09 eV/Angstrom Maximum stress component: 1.3573515854074474e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.27909849e-01] [6.66666663e-01 3.33333337e-01 5.72090151e-01] [3.33333330e-01 6.66666670e-01 5.71913941e-01] [6.66666663e-01 3.33333337e-01 4.28086059e-01] [1.32865169e-01 8.67134831e-01 4.99964887e-01] [1.32865169e-01 2.65730349e-01 4.99964887e-01] [7.34269651e-01 8.67134831e-01 4.99964887e-01] [8.67134824e-01 1.32865176e-01 5.00035113e-01] [2.65730342e-01 1.32865176e-01 5.00035113e-01] [8.67134824e-01 7.34269658e-01 5.00035113e-01] [2.09138989e-01 7.90861011e-01 6.19906103e-01] [2.09138989e-01 4.18277987e-01 6.19906103e-01] [5.81722013e-01 7.90861011e-01 6.19906103e-01] [7.90861005e-01 2.09138995e-01 3.80093897e-01] [4.18277980e-01 2.09138995e-01 3.80093897e-01] [7.90861005e-01 5.81722020e-01 3.80093897e-01] [2.09094559e-01 7.90905441e-01 3.79966153e-01] [2.09094559e-01 4.18189129e-01 3.79966153e-01] [5.81810871e-01 7.90905441e-01 3.79966153e-01] [7.90905434e-01 2.09094566e-01 6.20033847e-01] [4.18189122e-01 2.09094566e-01 6.20033847e-01] [7.90905434e-01 5.81810878e-01 6.20033847e-01] [6.20264410e-01 1.00351690e-04 2.99501172e-01] [9.99899648e-01 6.20164068e-01 2.99501172e-01] [3.79835932e-01 3.79735590e-01 2.99501172e-01] [1.00345024e-04 6.20264416e-01 7.00498828e-01] [6.20164061e-01 9.99899655e-01 7.00498828e-01] [3.79735584e-01 3.79835939e-01 7.00498828e-01] [3.79735584e-01 9.99899655e-01 7.00498828e-01] [1.00345024e-04 3.79835939e-01 7.00498828e-01] [6.20164061e-01 6.20264416e-01 7.00498828e-01] [9.99899648e-01 3.79735590e-01 2.99501172e-01] [3.79835932e-01 1.00351690e-04 2.99501172e-01] [6.20264410e-01 6.20164068e-01 2.99501172e-01] [7.54659594e-01 7.53907812e-01 1.77685753e-01] [2.46092188e-01 7.51792669e-04 1.77685753e-01] [9.99248207e-01 2.45340406e-01 1.77685753e-01] [7.53907805e-01 7.54659601e-01 8.22314247e-01] [7.51786002e-04 2.46092195e-01 8.22314247e-01] [2.45340399e-01 9.99248214e-01 8.22314247e-01] [2.45340399e-01 2.46092195e-01 8.22314247e-01] [7.53907805e-01 9.99248214e-01 8.22314247e-01] [7.51786002e-04 7.54659601e-01 8.22314247e-01] [2.46092188e-01 2.45340406e-01 1.77685753e-01] [9.99248207e-01 7.53907812e-01 1.77685753e-01] [7.54659594e-01 7.51792669e-04 1.77685753e-01] [5.80760605e-01 9.13599584e-01 5.92218215e-02] [8.64004165e-02 6.67161031e-01 5.92218215e-02] [3.32838969e-01 4.19239395e-01 5.92218215e-02] [9.13599577e-01 5.80760611e-01 9.40778178e-01] [6.67161024e-01 8.64004231e-02 9.40778178e-01] [4.19239389e-01 3.32838976e-01 9.40778178e-01] [4.19239389e-01 8.64004231e-02 9.40778178e-01] [9.13599577e-01 3.32838976e-01 9.40778178e-01] [6.67161024e-01 5.80760611e-01 9.40778178e-01] [8.64004165e-02 4.19239395e-01 5.92218215e-02] [3.32838969e-01 9.13599584e-01 5.92218215e-02] [5.80760605e-01 6.67161031e-01 5.92218215e-02]] cellpar = Cell([[10.083273738336285, -5.603621855645539e-18, 1.8235193148946297e-37], [-5.041636869168142, 8.732371210711689, 1.363194856698823e-37], [1.974549312894617e-36, 1.3538103622831359e-36, 16.218184886825703]]) forces = [[ 1.24285945e-30 -4.30539141e-31 9.22205871e-09] [-1.32571674e-30 5.74052188e-31 -9.22205871e-09] [ 2.48571889e-31 -1.43513047e-31 -4.73833507e-10] [-2.48571889e-31 7.17565235e-32 4.73833507e-10] [ 3.76682587e-09 -2.17477793e-09 -4.59404907e-09] [-4.27907109e-25 4.34955586e-09 -4.59404907e-09] [-3.76682587e-09 -2.17477793e-09 -4.59404907e-09] [-3.76682587e-09 2.17477793e-09 4.59404907e-09] [ 3.76682587e-09 2.17477793e-09 4.59404907e-09] [-9.33859250e-26 -4.34955586e-09 4.59404907e-09] [ 7.55312385e-09 -4.36079809e-09 -2.73288180e-09] [-1.80665252e-25 8.72159617e-09 -2.73288180e-09] [-7.55312385e-09 -4.36079809e-09 -2.73288180e-09] [-7.55312385e-09 4.36079809e-09 2.73288180e-09] [ 7.55312385e-09 4.36079809e-09 2.73288180e-09] [ 1.80665252e-25 -8.72159617e-09 2.73288180e-09] [-2.68032965e-09 1.54748905e-09 -7.77825102e-11] [ 6.03405552e-26 -3.09497810e-09 -7.77825102e-11] [ 2.68032965e-09 1.54748905e-09 -7.77825102e-11] [ 2.68032965e-09 -1.54748905e-09 7.77825102e-11] [-2.68032965e-09 -1.54748905e-09 7.77825102e-11] [-6.03405552e-26 3.09497810e-09 7.77825102e-11] [ 2.86908654e-10 -3.24683869e-09 1.69678078e-09] [ 2.66839046e-09 1.87188953e-09 1.69678078e-09] [-2.95529912e-09 1.37494916e-09 1.69678078e-09] [-2.95529912e-09 -1.37494916e-09 -1.69678078e-09] [ 2.86908654e-10 3.24683869e-09 -1.69678078e-09] [ 2.66839046e-09 -1.87188953e-09 -1.69678078e-09] [-2.86908654e-10 3.24683869e-09 -1.69678078e-09] [-2.66839046e-09 -1.87188953e-09 -1.69678078e-09] [ 2.95529912e-09 -1.37494916e-09 -1.69678078e-09] [ 2.95529912e-09 1.37494916e-09 1.69678078e-09] [-2.86908654e-10 -3.24683869e-09 1.69678078e-09] [-2.66839046e-09 1.87188953e-09 1.69678078e-09] [-9.54322231e-11 3.75338778e-09 -1.77344586e-09] [-3.20281305e-09 -1.95934062e-09 -1.77344586e-09] [ 3.29824528e-09 -1.79404716e-09 -1.77344586e-09] [ 3.29824528e-09 1.79404716e-09 1.77344586e-09] [-9.54322231e-11 -3.75338778e-09 1.77344586e-09] [-3.20281305e-09 1.95934062e-09 1.77344586e-09] [ 9.54322231e-11 -3.75338778e-09 1.77344586e-09] [ 3.20281305e-09 1.95934062e-09 1.77344586e-09] [-3.29824528e-09 1.79404716e-09 1.77344586e-09] [-3.29824528e-09 -1.79404716e-09 -1.77344586e-09] [ 9.54322231e-11 3.75338778e-09 -1.77344586e-09] [ 3.20281305e-09 -1.95934062e-09 -1.77344586e-09] [ 1.79712425e-09 3.24819907e-10 -3.09530846e-09] [-1.17986442e-09 1.39394530e-09 -3.09530846e-09] [-6.17259834e-10 -1.71876521e-09 -3.09530846e-09] [-6.17259834e-10 1.71876521e-09 3.09530846e-09] [ 1.79712425e-09 -3.24819907e-10 3.09530846e-09] [-1.17986442e-09 -1.39394530e-09 3.09530846e-09] [-1.79712425e-09 -3.24819907e-10 3.09530846e-09] [ 1.17986442e-09 -1.39394530e-09 3.09530846e-09] [ 6.17259834e-10 1.71876521e-09 3.09530846e-09] [ 6.17259834e-10 -1.71876521e-09 -3.09530846e-09] [-1.79712425e-09 3.24819907e-10 -3.09530846e-09] [ 1.17986442e-09 1.39394530e-09 -3.09530846e-09]] stress = [ 1.35735159e-11 1.35735159e-11 2.54468818e-13 -1.63021580e-48 -1.82709303e-48 -7.34099888e-27] energy per atom = -2.684079374463679 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0