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_StillingerWeber_1985_Si__MO_405512056662_006 ==== 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 10:54:01 -170.760734 0.302803 BFGS: 1 10:54:01 -170.773019 0.298630 BFGS: 2 10:54:01 -170.795942 0.278575 BFGS: 3 10:54:01 -170.801994 0.270183 BFGS: 4 10:54:01 -170.829380 0.227562 BFGS: 5 10:54:01 -170.851043 0.186244 BFGS: 6 10:54:01 -170.870551 0.195184 BFGS: 7 10:54:02 -170.888445 0.189883 BFGS: 8 10:54:02 -170.904051 0.143791 BFGS: 9 10:54:02 -170.914411 0.118531 BFGS: 10 10:54:02 -170.918478 0.084376 BFGS: 11 10:54:02 -170.920705 0.038128 BFGS: 12 10:54:02 -170.921415 0.026774 BFGS: 13 10:54:03 -170.921738 0.014600 BFGS: 14 10:54:03 -170.921824 0.011822 BFGS: 15 10:54:03 -170.921861 0.010718 BFGS: 16 10:54:03 -170.921891 0.010318 BFGS: 17 10:54:03 -170.921917 0.010656 BFGS: 18 10:54:03 -170.921933 0.011328 BFGS: 19 10:54:03 -170.921946 0.011894 BFGS: 20 10:54:04 -170.921965 0.012321 BFGS: 21 10:54:04 -170.921992 0.012341 BFGS: 22 10:54:04 -170.922022 0.011644 BFGS: 23 10:54:04 -170.922048 0.010422 BFGS: 24 10:54:04 -170.922076 0.008921 BFGS: 25 10:54:04 -170.922120 0.009098 BFGS: 26 10:54:05 -170.922191 0.012495 BFGS: 27 10:54:05 -170.922271 0.010860 BFGS: 28 10:54:05 -170.922314 0.004644 BFGS: 29 10:54:05 -170.922322 0.001018 BFGS: 30 10:54:05 -170.922323 0.000366 BFGS: 31 10:54:05 -170.922323 0.000159 BFGS: 32 10:54:06 -170.922323 0.000036 BFGS: 33 10:54:06 -170.922323 0.000007 BFGS: 34 10:54:06 -170.922323 0.000006 BFGS: 35 10:54:06 -170.922323 0.000003 BFGS: 36 10:54:06 -170.922323 0.000000 BFGS: 37 10:54:07 -170.922323 0.000000 BFGS: 38 10:54:07 -170.922323 0.000000 Minimization converged after 38 steps. Maximum force component: 4.6843250747491324e-09 eV/Angstrom Maximum stress component: 1.4115759156281229e-10 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 1.64614145e-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 4.51874119e-36] [9.99999997e-01 2.40449460e-01 0.00000000e+00] [7.59550540e-01 7.59550547e-01 3.12560869e-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([[10.139895416345155, -4.1541957596530906e-18, 9.322044389124701e-38], [-5.0699477081725774, 8.781407022272292, 1.5506133605866658e-37], [3.335828981243327e-36, 6.70865434477369e-36, 10.286339153097655]]) forces = [[ 1.24983861e-30 -7.21594655e-31 -1.68310593e-09] [-1.66645147e-31 -2.88637862e-31 -1.68310593e-09] [ 5.35133821e-46 5.77275724e-31 1.68310593e-09] [ 3.33290295e-31 -2.88637862e-31 1.68310593e-09] [ 1.43269338e-09 -5.86975648e-28 1.31713698e-47] [-7.16346689e-10 1.24074886e-09 2.19090375e-47] [-7.16346689e-10 -1.24074886e-09 -3.50804074e-47] [-1.43269338e-09 5.86957608e-28 -1.31713698e-47] [ 7.16346689e-10 -1.24074886e-09 -2.19090375e-47] [ 7.16346689e-10 1.24074886e-09 3.50804074e-47] [ 2.64577171e-26 -8.78550050e-10 -2.01765568e-47] [ 7.60846662e-10 4.39275025e-10 1.70830708e-47] [-7.60846662e-10 4.39275025e-10 3.09348597e-48] [-2.64577171e-26 8.78550050e-10 2.01765568e-47] [-7.60846662e-10 -4.39275025e-10 -1.70830708e-47] [ 7.60846662e-10 -4.39275025e-10 -3.09348597e-48] [-2.84577556e-09 1.16645802e-27 -1.68381882e-10] [ 1.42288778e-09 -2.46451393e-09 -1.68381882e-10] [ 1.42288778e-09 2.46451393e-09 -1.68381882e-10] [ 2.84577556e-09 -1.16559210e-27 -1.68381882e-10] [-1.42288778e-09 2.46451393e-09 -1.68381882e-10] [-1.42288778e-09 -2.46451393e-09 -1.68381882e-10] [ 1.42288778e-09 -2.46451393e-09 1.68381882e-10] [-2.84577556e-09 1.16616938e-27 1.68381882e-10] [ 1.42288778e-09 2.46451393e-09 1.68381882e-10] [-1.42288778e-09 2.46451393e-09 1.68381882e-10] [ 2.84577556e-09 -1.16616938e-27 1.68381882e-10] [-1.42288778e-09 -2.46451393e-09 1.68381882e-10] [-5.52903558e-26 4.68432507e-09 1.01946715e-09] [-4.05674451e-09 -2.34216254e-09 1.01946715e-09] [ 4.05674451e-09 -2.34216254e-09 1.01946715e-09] [-1.18548056e-24 -4.68432507e-09 1.01946715e-09] [ 4.05674451e-09 2.34216254e-09 1.01946715e-09] [-4.05674451e-09 2.34216254e-09 1.01946715e-09] [ 4.05674451e-09 2.34216254e-09 -1.01946715e-09] [-3.58299950e-25 -4.68432507e-09 -1.01946715e-09] [-4.05674451e-09 2.34216254e-09 -1.01946715e-09] [-4.05674451e-09 -2.34216254e-09 -1.01946715e-09] [ 3.58299950e-25 4.68432507e-09 -1.01946715e-09] [ 4.05674451e-09 -2.34216254e-09 -1.01946715e-09]] stress = [ 2.39828776e-11 2.39828776e-11 1.41157592e-10 5.45827615e-34 2.90573297e-47 -1.52988625e-27] energy per atom = -4.273058070678866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0