element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:17:50 -262.017953 1.5322 BFGS: 1 18:17:50 -262.150918 1.5229 BFGS: 2 18:17:50 -262.421529 1.5025 BFGS: 3 18:17:50 -262.664361 1.4826 BFGS: 4 18:17:50 -262.888980 1.4630 BFGS: 5 18:17:50 -263.101202 1.4438 BFGS: 6 18:17:50 -263.304698 1.4248 BFGS: 7 18:17:50 -263.501856 1.4061 BFGS: 8 18:17:51 -263.694269 1.3875 BFGS: 9 18:17:51 -263.883019 1.3692 BFGS: 10 18:17:51 -264.068853 1.3510 BFGS: 11 18:17:51 -264.252291 1.3329 BFGS: 12 18:17:51 -264.433699 1.3149 BFGS: 13 18:17:51 -264.613333 1.2971 BFGS: 14 18:17:51 -264.791371 1.2793 BFGS: 15 18:17:51 -264.967934 1.2615 BFGS: 16 18:17:51 -265.143101 1.2438 BFGS: 17 18:17:51 -265.316920 1.2262 BFGS: 18 18:17:51 -265.489414 1.2086 BFGS: 19 18:17:52 -265.660589 1.1910 BFGS: 20 18:17:52 -265.830436 1.1735 BFGS: 21 18:17:52 -265.998935 1.1559 BFGS: 22 18:17:52 -266.166056 1.1384 BFGS: 23 18:17:52 -266.331765 1.1208 BFGS: 24 18:17:52 -266.496021 1.1033 BFGS: 25 18:17:52 -266.658778 1.0857 BFGS: 26 18:17:52 -266.819987 1.0681 BFGS: 27 18:17:52 -266.979599 1.0505 BFGS: 28 18:17:52 -267.137561 1.0329 BFGS: 29 18:17:53 -267.293818 1.0152 BFGS: 30 18:17:53 -267.448315 0.9975 BFGS: 31 18:17:53 -267.600997 0.9797 BFGS: 32 18:17:53 -267.751810 0.9619 BFGS: 33 18:17:53 -267.900696 0.9441 BFGS: 34 18:17:53 -268.047602 0.9262 BFGS: 35 18:17:53 -268.192473 0.9083 BFGS: 36 18:17:53 -268.335253 0.8903 BFGS: 37 18:17:53 -268.475891 0.8722 BFGS: 38 18:17:53 -268.614334 0.8541 BFGS: 39 18:17:54 -268.750529 0.8360 BFGS: 40 18:17:54 -268.884427 0.8177 BFGS: 41 18:17:54 -269.015978 0.7994 BFGS: 42 18:17:54 -269.145133 0.7810 BFGS: 43 18:17:54 -269.271846 0.7625 BFGS: 44 18:17:54 -269.396068 0.7440 BFGS: 45 18:17:54 -269.517755 0.7254 BFGS: 46 18:17:54 -269.636863 0.7067 BFGS: 47 18:17:54 -269.753349 0.6879 BFGS: 48 18:17:55 -269.867168 0.6691 BFGS: 49 18:17:55 -269.978282 0.6501 BFGS: 50 18:17:55 -270.086648 0.6311 BFGS: 51 18:17:55 -270.192227 0.6120 BFGS: 52 18:17:55 -270.294981 0.5928 BFGS: 53 18:17:55 -270.394872 0.5735 BFGS: 54 18:17:55 -270.491862 0.5542 BFGS: 55 18:17:55 -270.585916 0.5347 BFGS: 56 18:17:55 -270.676997 0.5152 BFGS: 57 18:17:56 -270.765072 0.4955 BFGS: 58 18:17:56 -270.850104 0.4758 BFGS: 59 18:17:56 -270.932062 0.4560 BFGS: 60 18:17:56 -271.010912 0.4360 BFGS: 61 18:17:56 -271.086621 0.4160 BFGS: 62 18:17:56 -271.159158 0.3959 BFGS: 63 18:17:56 -271.228491 0.3757 BFGS: 64 18:17:56 -271.294591 0.3554 BFGS: 65 18:17:56 -271.357425 0.3350 BFGS: 66 18:17:56 -271.416966 0.3145 BFGS: 67 18:17:57 -271.473183 0.2939 BFGS: 68 18:17:57 -271.526048 0.2733 BFGS: 69 18:17:57 -271.575533 0.2525 BFGS: 70 18:17:57 -271.621612 0.2316 BFGS: 71 18:17:57 -271.664257 0.2107 BFGS: 72 18:17:57 -271.703444 0.1897 BFGS: 73 18:17:57 -271.739149 0.1685 BFGS: 74 18:17:57 -271.771350 0.1473 BFGS: 75 18:17:57 -271.800027 0.1260 BFGS: 76 18:17:58 -271.825164 0.1046 BFGS: 77 18:17:58 -271.846753 0.0871 BFGS: 78 18:17:58 -271.864791 0.0697 BFGS: 79 18:17:58 -271.879296 0.0519 BFGS: 80 18:17:58 -271.890320 0.0490 BFGS: 81 18:17:58 -271.898001 0.0464 BFGS: 82 18:17:58 -271.902761 0.0433 BFGS: 83 18:17:59 -271.905414 0.0407 BFGS: 84 18:17:59 -271.911141 0.0445 BFGS: 85 18:17:59 -271.920871 0.0470 BFGS: 86 18:17:59 -271.930569 0.0484 BFGS: 87 18:17:59 -271.934868 0.0341 BFGS: 88 18:17:59 -271.935700 0.0220 BFGS: 89 18:17:59 -271.935856 0.0169 BFGS: 90 18:17:59 -271.936024 0.0108 BFGS: 91 18:17:59 -271.936228 0.0035 BFGS: 92 18:18:00 -271.936334 0.0021 BFGS: 93 18:18:00 -271.936356 0.0013 BFGS: 94 18:18:00 -271.936358 0.0008 BFGS: 95 18:18:00 -271.936359 0.0007 BFGS: 96 18:18:00 -271.936359 0.0004 BFGS: 97 18:18:00 -271.936359 0.0002 BFGS: 98 18:18:00 -271.936360 0.0001 BFGS: 99 18:18:00 -271.936360 0.0000 BFGS: 100 18:18:00 -271.936360 0.0000 BFGS: 101 18:18:00 -271.936360 0.0000 BFGS: 102 18:18:01 -271.936360 0.0000 BFGS: 103 18:18:01 -271.936360 0.0000 BFGS: 104 18:18:01 -271.936360 0.0000 BFGS: 105 18:18:01 -271.936360 0.0000 BFGS: 106 18:18:01 -271.936360 0.0000 BFGS: 107 18:18:01 -271.936360 0.0000 BFGS: 108 18:18:01 -271.936360 0.0000 BFGS: 109 18:18:01 -271.936360 0.0000 BFGS: 110 18:18:01 -271.936360 0.0000 BFGS: 111 18:18:02 -271.936360 0.0000 BFGS: 112 18:18:02 -271.936360 0.0000 BFGS: 113 18:18:02 -271.936360 0.0000 BFGS: 114 18:18:02 -271.936360 0.0000 BFGS: 115 18:18:02 -271.936360 0.0000 BFGS: 116 18:18:02 -271.936360 0.0000 BFGS: 117 18:18:02 -271.936360 0.0000 BFGS: 118 18:18:02 -271.936360 0.0000 BFGS: 119 18:18:02 -271.936360 0.0000 Minimization converged after 119 steps. Maximum force component: 5.60052573999985e-09 eV/Angstrom Maximum stress component: 2.3973849997585704e-12 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'] basis = [[7.70963103e-34 7.70371978e-34 7.70371978e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08449489e-01 1.08449489e-01 1.08449489e-01] [8.91550511e-01 8.91550511e-01 1.08449489e-01] [8.91550511e-01 1.08449489e-01 8.91550511e-01] [1.08449489e-01 8.91550511e-01 8.91550511e-01] [6.08449489e-01 6.08449489e-01 6.08449489e-01] [3.91550511e-01 3.91550511e-01 6.08449489e-01] [3.91550511e-01 6.08449489e-01 3.91550511e-01] [6.08449489e-01 3.91550511e-01 3.91550511e-01] [6.77297988e-02 6.77297988e-02 2.89852530e-01] [9.32270201e-01 9.32270201e-01 2.89852530e-01] [9.32270201e-01 6.77297988e-02 7.10147470e-01] [6.77297988e-02 9.32270201e-01 7.10147470e-01] [2.89852530e-01 6.77297988e-02 6.77297988e-02] [2.89852530e-01 9.32270201e-01 9.32270201e-01] [7.10147470e-01 9.32270201e-01 6.77297988e-02] [7.10147470e-01 6.77297988e-02 9.32270201e-01] [6.77297988e-02 2.89852530e-01 6.77297988e-02] [9.32270201e-01 2.89852530e-01 9.32270201e-01] [6.77297988e-02 7.10147470e-01 9.32270201e-01] [9.32270201e-01 7.10147470e-01 6.77297988e-02] [5.67729799e-01 5.67729799e-01 7.89852530e-01] [4.32270201e-01 4.32270201e-01 7.89852530e-01] [4.32270201e-01 5.67729799e-01 2.10147470e-01] [5.67729799e-01 4.32270201e-01 2.10147470e-01] [7.89852530e-01 5.67729799e-01 5.67729799e-01] [7.89852530e-01 4.32270201e-01 4.32270201e-01] [2.10147470e-01 4.32270201e-01 5.67729799e-01] [2.10147470e-01 5.67729799e-01 4.32270201e-01] [5.67729799e-01 7.89852530e-01 5.67729799e-01] [4.32270201e-01 7.89852530e-01 4.32270201e-01] [5.67729799e-01 2.10147470e-01 4.32270201e-01] [4.32270201e-01 2.10147470e-01 5.67729799e-01] [5.22035681e-01 8.67786276e-01 7.35503386e-01] [4.77964319e-01 1.32213724e-01 7.35503386e-01] [4.77964319e-01 8.67786276e-01 2.64496614e-01] [5.22035681e-01 1.32213724e-01 2.64496614e-01] [7.35503386e-01 5.22035681e-01 8.67786276e-01] [7.35503386e-01 4.77964319e-01 1.32213724e-01] [2.64496614e-01 4.77964319e-01 8.67786276e-01] [2.64496614e-01 5.22035681e-01 1.32213724e-01] [8.67786276e-01 7.35503386e-01 5.22035681e-01] [1.32213724e-01 7.35503386e-01 4.77964319e-01] [8.67786276e-01 2.64496614e-01 4.77964319e-01] [1.32213724e-01 2.64496614e-01 5.22035681e-01] [8.67786276e-01 5.22035681e-01 7.35503386e-01] [1.32213724e-01 4.77964319e-01 7.35503386e-01] [8.67786276e-01 4.77964319e-01 2.64496614e-01] [1.32213724e-01 5.22035681e-01 2.64496614e-01] [5.22035681e-01 7.35503386e-01 8.67786276e-01] [4.77964319e-01 7.35503386e-01 1.32213724e-01] [4.77964319e-01 2.64496614e-01 8.67786276e-01] [5.22035681e-01 2.64496614e-01 1.32213724e-01] [7.35503386e-01 8.67786276e-01 5.22035681e-01] [7.35503386e-01 1.32213724e-01 4.77964319e-01] [2.64496614e-01 8.67786276e-01 4.77964319e-01] [2.64496614e-01 1.32213724e-01 5.22035681e-01] [2.20356809e-02 3.67786276e-01 2.35503386e-01] [9.77964319e-01 6.32213724e-01 2.35503386e-01] [9.77964319e-01 3.67786276e-01 7.64496614e-01] [2.20356809e-02 6.32213724e-01 7.64496614e-01] [2.35503386e-01 2.20356809e-02 3.67786276e-01] [2.35503386e-01 9.77964319e-01 6.32213724e-01] [7.64496614e-01 9.77964319e-01 3.67786276e-01] [7.64496614e-01 2.20356809e-02 6.32213724e-01] [3.67786276e-01 2.35503386e-01 2.20356809e-02] [6.32213724e-01 2.35503386e-01 9.77964319e-01] [3.67786276e-01 7.64496614e-01 9.77964319e-01] [6.32213724e-01 7.64496614e-01 2.20356809e-02] [3.67786276e-01 2.20356809e-02 2.35503386e-01] [6.32213724e-01 9.77964319e-01 2.35503386e-01] [3.67786276e-01 9.77964319e-01 7.64496614e-01] [6.32213724e-01 2.20356809e-02 7.64496614e-01] [2.20356809e-02 2.35503386e-01 3.67786276e-01] [9.77964319e-01 2.35503386e-01 6.32213724e-01] [9.77964319e-01 7.64496614e-01 3.67786276e-01] [2.20356809e-02 7.64496614e-01 6.32213724e-01] [2.35503386e-01 3.67786276e-01 2.20356809e-02] [2.35503386e-01 6.32213724e-01 9.77964319e-01] [7.64496614e-01 3.67786276e-01 9.77964319e-01] [7.64496614e-01 6.32213724e-01 2.20356809e-02]] cellpar = Cell([[11.8691736065667, -4.2609660000076523e-32, -1.7533347387818353e-32], [9.686161847392168e-32, 11.8691736065667, -4.7324797812325104e-18], [-1.6028169819147302e-32, -4.732479781232301e-18, 11.8691736065667]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.60052574e-09 -5.60052574e-09 -5.60052574e-09] [ 5.60052574e-09 5.60052574e-09 -5.60052574e-09] [ 5.60052574e-09 -5.60052574e-09 5.60052574e-09] [-5.60052574e-09 5.60052574e-09 5.60052574e-09] [-5.60052574e-09 -5.60052574e-09 -5.60052574e-09] [ 5.60052574e-09 5.60052574e-09 -5.60052574e-09] [ 5.60052574e-09 -5.60052574e-09 5.60052574e-09] [-5.60052574e-09 5.60052574e-09 5.60052574e-09] [ 1.99843180e-09 1.99843180e-09 1.46362131e-09] [-1.99843180e-09 -1.99843180e-09 1.46362131e-09] [-1.99843180e-09 1.99843180e-09 -1.46362131e-09] [ 1.99843180e-09 -1.99843180e-09 -1.46362131e-09] [ 1.46362131e-09 1.99843180e-09 1.99843180e-09] [ 1.46362131e-09 -1.99843180e-09 -1.99843180e-09] [-1.46362131e-09 -1.99843180e-09 1.99843180e-09] [-1.46362131e-09 1.99843180e-09 -1.99843180e-09] [ 1.99843180e-09 1.46362131e-09 1.99843180e-09] [-1.99843180e-09 1.46362131e-09 -1.99843180e-09] [ 1.99843180e-09 -1.46362131e-09 -1.99843180e-09] [-1.99843180e-09 -1.46362131e-09 1.99843180e-09] [ 1.99843180e-09 1.99843180e-09 1.46362131e-09] [-1.99843180e-09 -1.99843180e-09 1.46362131e-09] [-1.99843180e-09 1.99843180e-09 -1.46362131e-09] [ 1.99843180e-09 -1.99843180e-09 -1.46362131e-09] [ 1.46362131e-09 1.99843180e-09 1.99843180e-09] [ 1.46362131e-09 -1.99843180e-09 -1.99843180e-09] [-1.46362131e-09 -1.99843180e-09 1.99843180e-09] [-1.46362131e-09 1.99843180e-09 -1.99843180e-09] [ 1.99843180e-09 1.46362131e-09 1.99843180e-09] [-1.99843180e-09 1.46362131e-09 -1.99843180e-09] [ 1.99843180e-09 -1.46362131e-09 -1.99843180e-09] [-1.99843180e-09 -1.46362131e-09 1.99843180e-09] [-2.21872023e-11 -1.42607218e-09 1.96935184e-09] [ 2.21872023e-11 1.42607218e-09 1.96935184e-09] [ 2.21872023e-11 -1.42607218e-09 -1.96935184e-09] [-2.21872023e-11 1.42607218e-09 -1.96935184e-09] [ 1.96935184e-09 -2.21872023e-11 -1.42607218e-09] [ 1.96935184e-09 2.21872023e-11 1.42607218e-09] [-1.96935184e-09 2.21872023e-11 -1.42607218e-09] [-1.96935184e-09 -2.21872023e-11 1.42607218e-09] [-1.42607218e-09 1.96935184e-09 -2.21872023e-11] [ 1.42607218e-09 1.96935184e-09 2.21872023e-11] [-1.42607218e-09 -1.96935184e-09 2.21872023e-11] [ 1.42607218e-09 -1.96935184e-09 -2.21872023e-11] [-1.42607218e-09 -2.21872023e-11 1.96935184e-09] [ 1.42607218e-09 2.21872023e-11 1.96935184e-09] [-1.42607218e-09 2.21872023e-11 -1.96935184e-09] [ 1.42607218e-09 -2.21872023e-11 -1.96935184e-09] [-2.21872023e-11 1.96935184e-09 -1.42607218e-09] [ 2.21872023e-11 1.96935184e-09 1.42607218e-09] [ 2.21872023e-11 -1.96935184e-09 -1.42607218e-09] [-2.21872023e-11 -1.96935184e-09 1.42607218e-09] [ 1.96935184e-09 -1.42607218e-09 -2.21872023e-11] [ 1.96935184e-09 1.42607218e-09 2.21872023e-11] [-1.96935184e-09 -1.42607218e-09 2.21872023e-11] [-1.96935184e-09 1.42607218e-09 -2.21872023e-11] [-2.21872023e-11 -1.42607218e-09 1.96935184e-09] [ 2.21872023e-11 1.42607218e-09 1.96935184e-09] [ 2.21872023e-11 -1.42607218e-09 -1.96935184e-09] [-2.21872023e-11 1.42607218e-09 -1.96935184e-09] [ 1.96935184e-09 -2.21872023e-11 -1.42607218e-09] [ 1.96935184e-09 2.21872023e-11 1.42607218e-09] [-1.96935184e-09 2.21872023e-11 -1.42607218e-09] [-1.96935184e-09 -2.21872023e-11 1.42607218e-09] [-1.42607218e-09 1.96935184e-09 -2.21872023e-11] [ 1.42607218e-09 1.96935184e-09 2.21872023e-11] [-1.42607218e-09 -1.96935184e-09 2.21872023e-11] [ 1.42607218e-09 -1.96935184e-09 -2.21872023e-11] [-1.42607218e-09 -2.21872023e-11 1.96935184e-09] [ 1.42607218e-09 2.21872023e-11 1.96935184e-09] [-1.42607218e-09 2.21872023e-11 -1.96935184e-09] [ 1.42607218e-09 -2.21872023e-11 -1.96935184e-09] [-2.21872023e-11 1.96935184e-09 -1.42607218e-09] [ 2.21872023e-11 1.96935184e-09 1.42607218e-09] [ 2.21872023e-11 -1.96935184e-09 -1.42607218e-09] [-2.21872023e-11 -1.96935184e-09 1.42607218e-09] [ 1.96935184e-09 -1.42607218e-09 -2.21872023e-11] [ 1.96935184e-09 1.42607218e-09 2.21872023e-11] [-1.96935184e-09 -1.42607218e-09 2.21872023e-11] [-1.96935184e-09 1.42607218e-09 -2.21872023e-11]] stress = [ 2.39738500e-12 2.39738500e-12 2.39738500e-12 1.31001071e-28 -4.66635981e-34 -6.92763756e-50] energy per atom = -3.3162970676834367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0