element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:22:31 -182.322248 0.323305 BFGS: 1 14:22:31 -182.336126 0.318540 BFGS: 2 14:22:31 -182.360233 0.297056 BFGS: 3 14:22:31 -182.367189 0.287333 BFGS: 4 14:22:32 -182.396283 0.241935 BFGS: 5 14:22:32 -182.419703 0.199545 BFGS: 6 14:22:32 -182.440870 0.209331 BFGS: 7 14:22:32 -182.460081 0.191719 BFGS: 8 14:22:32 -182.476468 0.145348 BFGS: 9 14:22:32 -182.487100 0.118418 BFGS: 10 14:22:32 -182.491081 0.086555 BFGS: 11 14:22:32 -182.493315 0.034673 BFGS: 12 14:22:32 -182.493924 0.024016 BFGS: 13 14:22:32 -182.494188 0.014517 BFGS: 14 14:22:32 -182.494262 0.012581 BFGS: 15 14:22:32 -182.494298 0.011413 BFGS: 16 14:22:32 -182.494328 0.011004 BFGS: 17 14:22:32 -182.494353 0.011403 BFGS: 18 14:22:32 -182.494369 0.012144 BFGS: 19 14:22:32 -182.494385 0.012810 BFGS: 20 14:22:32 -182.494408 0.013284 BFGS: 21 14:22:32 -182.494439 0.013155 BFGS: 22 14:22:32 -182.494473 0.012121 BFGS: 23 14:22:32 -182.494504 0.010481 BFGS: 24 14:22:32 -182.494542 0.008356 BFGS: 25 14:22:32 -182.494602 0.010535 BFGS: 26 14:22:32 -182.494685 0.012318 BFGS: 27 14:22:32 -182.494752 0.008208 BFGS: 28 14:22:32 -182.494775 0.002363 BFGS: 29 14:22:32 -182.494778 0.000369 BFGS: 30 14:22:32 -182.494778 0.000116 BFGS: 31 14:22:32 -182.494778 0.000054 BFGS: 32 14:22:32 -182.494778 0.000010 BFGS: 33 14:22:32 -182.494778 0.000003 BFGS: 34 14:22:32 -182.494778 0.000002 BFGS: 35 14:22:32 -182.494778 0.000001 BFGS: 36 14:22:32 -182.494778 0.000000 BFGS: 37 14:22:32 -182.494778 0.000000 BFGS: 38 14:22:32 -182.494778 0.000000 Minimization converged after 38 steps. Maximum force component: 3.749661497954629e-09 eV/Angstrom Maximum stress component: 6.53061377082304e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.13142906e-01] [6.66666663e-01 3.33333337e-01 6.13142906e-01] [6.66666663e-01 3.33333337e-01 3.86857094e-01] [3.33333330e-01 6.66666670e-01 3.86857094e-01] [7.59550540e-01 3.33333361e-09 1.80440052e-36] [9.99999997e-01 7.59550547e-01 0.00000000e+00] [2.40449453e-01 2.40449460e-01 0.00000000e+00] [2.40449453e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.40449460e-01 2.02542368e-37] [7.59550540e-01 7.59550547e-01 3.41246998e-36] [8.67230163e-01 7.34460336e-01 5.00000000e-01] [2.65539664e-01 1.32769837e-01 5.00000000e-01] [8.67230163e-01 1.32769837e-01 5.00000000e-01] [1.32769830e-01 2.65539671e-01 5.00000000e-01] [7.34460329e-01 8.67230170e-01 5.00000000e-01] [1.32769830e-01 8.67230170e-01 5.00000000e-01] [3.80319567e-01 3.33333361e-09 8.13550098e-01] [9.99999997e-01 3.80319574e-01 8.13550098e-01] [6.19680426e-01 6.19680433e-01 8.13550098e-01] [6.19680426e-01 3.33333361e-09 8.13550098e-01] [9.99999997e-01 6.19680433e-01 8.13550098e-01] [3.80319567e-01 3.80319574e-01 8.13550098e-01] [9.99999997e-01 3.80319574e-01 1.86449902e-01] [3.80319567e-01 3.33333361e-09 1.86449902e-01] [6.19680426e-01 6.19680433e-01 1.86449902e-01] [9.99999997e-01 6.19680433e-01 1.86449902e-01] [6.19680426e-01 3.33333361e-09 1.86449902e-01] [3.80319567e-01 3.80319574e-01 1.86449902e-01] [7.90918616e-01 5.81837241e-01 6.87866581e-01] [4.18162759e-01 2.09081384e-01 6.87866581e-01] [7.90918616e-01 2.09081384e-01 6.87866581e-01] [2.09081378e-01 4.18162765e-01 6.87866581e-01] [5.81837235e-01 7.90918622e-01 6.87866581e-01] [2.09081378e-01 7.90918622e-01 6.87866581e-01] [5.81837235e-01 7.90918622e-01 3.12133419e-01] [2.09081378e-01 4.18162765e-01 3.12133419e-01] [2.09081378e-01 7.90918622e-01 3.12133419e-01] [4.18162759e-01 2.09081384e-01 3.12133419e-01] [7.90918616e-01 5.81837241e-01 3.12133419e-01] [7.90918616e-01 2.09081384e-01 3.12133419e-01]] cellpar = Cell([[10.139895416356653, 8.722054151898292e-18, 4.8652346399849304e-39], [-5.069947708178327, 8.781407022282247, -2.810529069418274e-39], [4.71136751204366e-37, -8.004812924969988e-37, 10.286339152450152]]) forces = [[ 2.08306434e-31 -5.05116259e-31 3.74966150e-09] [ 3.33290295e-31 5.77275724e-31 3.74966150e-09] [-1.75647138e-46 -5.77275724e-31 -3.74966150e-09] [ 8.33225737e-31 2.92514785e-46 -3.74966150e-09] [ 2.14884476e-09 1.84808747e-27 3.38103784e-31] [-1.07442238e-09 1.86095415e-09 -5.95606801e-49] [-1.07442238e-09 -1.86095415e-09 -4.35432825e-49] [-2.14884476e-09 -1.84895338e-27 -1.03103963e-48] [ 1.07442238e-09 -1.86095415e-09 -3.38103784e-31] [ 1.07442238e-09 1.86095415e-09 4.35432825e-49] [ 2.12263764e-27 -5.50903155e-11 -4.22629730e-32] [ 4.77096127e-11 2.75451577e-11 6.33944595e-32] [-4.77096127e-11 2.75451577e-11 -2.40770211e-50] [-2.12263764e-27 5.50903155e-11 2.11314865e-32] [-4.77096127e-11 -2.75451577e-11 -2.17061849e-50] [ 4.77096127e-11 -2.75451577e-11 1.26788919e-31] [-7.99243162e-10 -6.87197954e-28 -7.90132554e-10] [ 3.99621581e-10 -6.92164882e-10 -7.90132554e-10] [ 3.99621581e-10 6.92164882e-10 -7.90132554e-10] [ 7.99243162e-10 6.87197954e-28 -7.90132554e-10] [-3.99621581e-10 6.92164882e-10 -7.90132554e-10] [-3.99621581e-10 -6.92164882e-10 -7.90132554e-10] [ 3.99621581e-10 -6.92164882e-10 7.90132554e-10] [-7.99243162e-10 -6.87197954e-28 7.90132554e-10] [ 3.99621581e-10 6.92164882e-10 7.90132554e-10] [-3.99621581e-10 6.92164882e-10 7.90132554e-10] [ 7.99243162e-10 6.87197954e-28 7.90132554e-10] [-3.99621581e-10 -6.92164882e-10 7.90132554e-10] [ 5.10946427e-26 2.57400514e-09 4.92168310e-10] [-2.22915384e-09 -1.28700257e-09 4.92168310e-10] [ 2.22915384e-09 -1.28700257e-09 4.92168310e-10] [-5.10946427e-26 -2.57400514e-09 4.92168310e-10] [ 2.22915384e-09 1.28700257e-09 4.92168310e-10] [-2.22915384e-09 1.28700257e-09 4.92168310e-10] [ 2.22915384e-09 1.28700257e-09 -4.92168310e-10] [-5.10946427e-26 -2.57400514e-09 -4.92168310e-10] [-2.22915384e-09 1.28700257e-09 -4.92168310e-10] [-2.22915384e-09 -1.28700257e-09 -4.92168310e-10] [ 5.10946427e-26 2.57400514e-09 -4.92168310e-10] [ 2.22915384e-09 -1.28700257e-09 -4.92168310e-10]] stress = [ 2.00744939e-11 2.00744939e-11 6.53061377e-11 -3.63885077e-34 -7.87834301e-35 1.13404092e-26] energy per atom = -4.562369446371024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0