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 16:30:48 -262.017953 1.532159 BFGS: 1 16:30:48 -262.150918 1.522940 BFGS: 2 16:30:48 -262.421529 1.502540 BFGS: 3 16:30:48 -262.664361 1.482585 BFGS: 4 16:30:48 -262.888980 1.463013 BFGS: 5 16:30:48 -263.101202 1.443768 BFGS: 6 16:30:48 -263.304698 1.424802 BFGS: 7 16:30:48 -263.501856 1.406073 BFGS: 8 16:30:48 -263.694269 1.387547 BFGS: 9 16:30:49 -263.883019 1.369194 BFGS: 10 16:30:49 -264.068853 1.350988 BFGS: 11 16:30:49 -264.252291 1.332910 BFGS: 12 16:30:49 -264.433699 1.314939 BFGS: 13 16:30:49 -264.613333 1.297060 BFGS: 14 16:30:49 -264.791371 1.279258 BFGS: 15 16:30:49 -264.967934 1.261521 BFGS: 16 16:30:49 -265.143101 1.243838 BFGS: 17 16:30:49 -265.316920 1.226198 BFGS: 18 16:30:49 -265.489414 1.208593 BFGS: 19 16:30:50 -265.660589 1.191014 BFGS: 20 16:30:50 -265.830436 1.173452 BFGS: 21 16:30:50 -265.998935 1.155902 BFGS: 22 16:30:50 -266.166056 1.138356 BFGS: 23 16:30:50 -266.331765 1.120808 BFGS: 24 16:30:50 -266.496021 1.103253 BFGS: 25 16:30:50 -266.658778 1.085685 BFGS: 26 16:30:50 -266.819987 1.068099 BFGS: 27 16:30:50 -266.979599 1.050489 BFGS: 28 16:30:50 -267.137561 1.032853 BFGS: 29 16:30:51 -267.293818 1.015184 BFGS: 30 16:30:51 -267.448315 0.997480 BFGS: 31 16:30:51 -267.600997 0.979736 BFGS: 32 16:30:51 -267.751810 0.961949 BFGS: 33 16:30:51 -267.900696 0.944115 BFGS: 34 16:30:51 -268.047602 0.926230 BFGS: 35 16:30:51 -268.192473 0.908293 BFGS: 36 16:30:51 -268.335253 0.890299 BFGS: 37 16:30:51 -268.475891 0.872245 BFGS: 38 16:30:52 -268.614334 0.854130 BFGS: 39 16:30:52 -268.750529 0.835951 BFGS: 40 16:30:52 -268.884427 0.817705 BFGS: 41 16:30:52 -269.015978 0.799389 BFGS: 42 16:30:52 -269.145133 0.781003 BFGS: 43 16:30:52 -269.271846 0.762543 BFGS: 44 16:30:52 -269.396068 0.744008 BFGS: 45 16:30:53 -269.517755 0.725396 BFGS: 46 16:30:53 -269.636863 0.706705 BFGS: 47 16:30:53 -269.753349 0.687934 BFGS: 48 16:30:53 -269.867168 0.669081 BFGS: 49 16:30:54 -269.978282 0.650144 BFGS: 50 16:30:54 -270.086648 0.631123 BFGS: 51 16:30:54 -270.192227 0.612016 BFGS: 52 16:30:54 -270.294981 0.592822 BFGS: 53 16:30:54 -270.394872 0.573541 BFGS: 54 16:30:54 -270.491862 0.554170 BFGS: 55 16:30:55 -270.585916 0.534709 BFGS: 56 16:30:55 -270.676997 0.515157 BFGS: 57 16:30:55 -270.765072 0.495514 BFGS: 58 16:30:55 -270.850104 0.475778 BFGS: 59 16:30:55 -270.932062 0.455950 BFGS: 60 16:30:56 -271.010912 0.436029 BFGS: 61 16:30:56 -271.086621 0.416014 BFGS: 62 16:30:56 -271.159158 0.395905 BFGS: 63 16:30:56 -271.228491 0.375701 BFGS: 64 16:30:56 -271.294591 0.355404 BFGS: 65 16:30:56 -271.357425 0.335011 BFGS: 66 16:30:57 -271.416966 0.314525 BFGS: 67 16:30:57 -271.473183 0.293945 BFGS: 68 16:30:57 -271.526048 0.273271 BFGS: 69 16:30:57 -271.575533 0.252503 BFGS: 70 16:30:57 -271.621612 0.231644 BFGS: 71 16:30:58 -271.664257 0.210693 BFGS: 72 16:30:58 -271.703444 0.189653 BFGS: 73 16:30:58 -271.739149 0.168525 BFGS: 74 16:30:58 -271.771350 0.147311 BFGS: 75 16:30:58 -271.800027 0.126015 BFGS: 76 16:30:58 -271.825164 0.104641 BFGS: 77 16:30:58 -271.846753 0.087124 BFGS: 78 16:30:58 -271.864791 0.069696 BFGS: 79 16:30:59 -271.879296 0.051878 BFGS: 80 16:30:59 -271.890320 0.048962 BFGS: 81 16:30:59 -271.898001 0.046380 BFGS: 82 16:30:59 -271.902761 0.043301 BFGS: 83 16:30:59 -271.905414 0.040656 BFGS: 84 16:30:59 -271.911141 0.044549 BFGS: 85 16:30:59 -271.920871 0.047032 BFGS: 86 16:31:00 -271.930569 0.048392 BFGS: 87 16:31:00 -271.934868 0.034078 BFGS: 88 16:31:00 -271.935700 0.022018 BFGS: 89 16:31:00 -271.935856 0.016916 BFGS: 90 16:31:00 -271.936024 0.010808 BFGS: 91 16:31:01 -271.936228 0.003476 BFGS: 92 16:31:01 -271.936334 0.002087 BFGS: 93 16:31:01 -271.936356 0.001276 BFGS: 94 16:31:01 -271.936358 0.000839 BFGS: 95 16:31:02 -271.936359 0.000660 BFGS: 96 16:31:02 -271.936359 0.000416 BFGS: 97 16:31:02 -271.936359 0.000245 BFGS: 98 16:31:02 -271.936360 0.000110 BFGS: 99 16:31:02 -271.936360 0.000048 BFGS: 100 16:31:02 -271.936360 0.000015 BFGS: 101 16:31:02 -271.936360 0.000008 BFGS: 102 16:31:02 -271.936360 0.000006 BFGS: 103 16:31:02 -271.936360 0.000003 BFGS: 104 16:31:02 -271.936360 0.000002 BFGS: 105 16:31:02 -271.936360 0.000002 BFGS: 106 16:31:02 -271.936360 0.000001 BFGS: 107 16:31:02 -271.936360 0.000001 BFGS: 108 16:31:02 -271.936360 0.000000 BFGS: 109 16:31:02 -271.936360 0.000000 BFGS: 110 16:31:03 -271.936360 0.000000 BFGS: 111 16:31:03 -271.936360 0.000000 BFGS: 112 16:31:03 -271.936360 0.000000 BFGS: 113 16:31:03 -271.936360 0.000000 BFGS: 114 16:31:03 -271.936360 0.000000 BFGS: 115 16:31:03 -271.936360 0.000000 BFGS: 116 16:31:03 -271.936360 0.000000 BFGS: 117 16:31:03 -271.936360 0.000000 BFGS: 118 16:31:03 -271.936360 0.000000 BFGS: 119 16:31:03 -271.936360 0.000000 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