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 17:21:51 -262.017953 1.532159 BFGS: 1 17:21:52 -262.150918 1.522940 BFGS: 2 17:21:53 -262.421529 1.502540 BFGS: 3 17:21:55 -262.664361 1.482585 BFGS: 4 17:21:56 -262.888980 1.463013 BFGS: 5 17:21:57 -263.101202 1.443768 BFGS: 6 17:21:59 -263.304698 1.424802 BFGS: 7 17:22:00 -263.501856 1.406073 BFGS: 8 17:22:01 -263.694269 1.387547 BFGS: 9 17:22:03 -263.883019 1.369194 BFGS: 10 17:22:05 -264.068853 1.350988 BFGS: 11 17:22:07 -264.252291 1.332910 BFGS: 12 17:22:10 -264.433699 1.314939 BFGS: 13 17:22:11 -264.613333 1.297060 BFGS: 14 17:22:13 -264.791371 1.279258 BFGS: 15 17:22:14 -264.967934 1.261521 BFGS: 16 17:22:16 -265.143101 1.243838 BFGS: 17 17:22:18 -265.316920 1.226198 BFGS: 18 17:22:22 -265.489414 1.208593 BFGS: 19 17:22:25 -265.660589 1.191014 BFGS: 20 17:22:27 -265.830436 1.173452 BFGS: 21 17:22:29 -265.998935 1.155902 BFGS: 22 17:22:31 -266.166056 1.138356 BFGS: 23 17:22:32 -266.331765 1.120808 BFGS: 24 17:22:34 -266.496021 1.103253 BFGS: 25 17:22:35 -266.658778 1.085685 BFGS: 26 17:22:36 -266.819987 1.068099 BFGS: 27 17:22:36 -266.979599 1.050489 BFGS: 28 17:22:37 -267.137561 1.032853 BFGS: 29 17:22:38 -267.293818 1.015184 BFGS: 30 17:22:39 -267.448315 0.997480 BFGS: 31 17:22:40 -267.600997 0.979736 BFGS: 32 17:22:41 -267.751810 0.961949 BFGS: 33 17:22:42 -267.900696 0.944115 BFGS: 34 17:22:43 -268.047602 0.926230 BFGS: 35 17:22:45 -268.192473 0.908293 BFGS: 36 17:22:47 -268.335253 0.890299 BFGS: 37 17:22:49 -268.475891 0.872245 BFGS: 38 17:22:50 -268.614334 0.854130 BFGS: 39 17:22:51 -268.750529 0.835951 BFGS: 40 17:22:52 -268.884427 0.817705 BFGS: 41 17:22:53 -269.015978 0.799389 BFGS: 42 17:22:54 -269.145133 0.781003 BFGS: 43 17:22:55 -269.271846 0.762543 BFGS: 44 17:22:55 -269.396068 0.744008 BFGS: 45 17:22:56 -269.517755 0.725396 BFGS: 46 17:22:56 -269.636863 0.706705 BFGS: 47 17:22:56 -269.753349 0.687934 BFGS: 48 17:22:57 -269.867168 0.669081 BFGS: 49 17:22:57 -269.978282 0.650144 BFGS: 50 17:22:58 -270.086648 0.631123 BFGS: 51 17:22:58 -270.192227 0.612016 BFGS: 52 17:22:58 -270.294981 0.592822 BFGS: 53 17:22:59 -270.394872 0.573541 BFGS: 54 17:23:00 -270.491862 0.554170 BFGS: 55 17:23:00 -270.585916 0.534709 BFGS: 56 17:23:01 -270.676997 0.515157 BFGS: 57 17:23:02 -270.765072 0.495514 BFGS: 58 17:23:02 -270.850104 0.475778 BFGS: 59 17:23:02 -270.932062 0.455950 BFGS: 60 17:23:02 -271.010912 0.436029 BFGS: 61 17:23:02 -271.086621 0.416014 BFGS: 62 17:23:02 -271.159158 0.395905 BFGS: 63 17:23:02 -271.228491 0.375701 BFGS: 64 17:23:02 -271.294591 0.355404 BFGS: 65 17:23:02 -271.357425 0.335011 BFGS: 66 17:23:02 -271.416966 0.314525 BFGS: 67 17:23:02 -271.473183 0.293945 BFGS: 68 17:23:03 -271.526048 0.273271 BFGS: 69 17:23:03 -271.575533 0.252503 BFGS: 70 17:23:03 -271.621612 0.231644 BFGS: 71 17:23:03 -271.664257 0.210693 BFGS: 72 17:23:04 -271.703444 0.189653 BFGS: 73 17:23:04 -271.739149 0.168525 BFGS: 74 17:23:04 -271.771350 0.147311 BFGS: 75 17:23:04 -271.800027 0.126015 BFGS: 76 17:23:04 -271.825164 0.104641 BFGS: 77 17:23:04 -271.846753 0.087124 BFGS: 78 17:23:04 -271.864791 0.069696 BFGS: 79 17:23:04 -271.879296 0.051878 BFGS: 80 17:23:04 -271.890320 0.048962 BFGS: 81 17:23:05 -271.898001 0.046380 BFGS: 82 17:23:05 -271.902761 0.043301 BFGS: 83 17:23:05 -271.905414 0.040656 BFGS: 84 17:23:05 -271.911141 0.044549 BFGS: 85 17:23:05 -271.920871 0.047032 BFGS: 86 17:23:05 -271.930569 0.048392 BFGS: 87 17:23:05 -271.934868 0.034078 BFGS: 88 17:23:05 -271.935700 0.022018 BFGS: 89 17:23:05 -271.935856 0.016916 BFGS: 90 17:23:05 -271.936024 0.010808 BFGS: 91 17:23:05 -271.936228 0.003476 BFGS: 92 17:23:05 -271.936334 0.002087 BFGS: 93 17:23:06 -271.936356 0.001276 BFGS: 94 17:23:06 -271.936358 0.000839 BFGS: 95 17:23:06 -271.936359 0.000660 BFGS: 96 17:23:06 -271.936359 0.000416 BFGS: 97 17:23:06 -271.936359 0.000245 BFGS: 98 17:23:06 -271.936360 0.000110 BFGS: 99 17:23:06 -271.936360 0.000048 BFGS: 100 17:23:06 -271.936360 0.000015 BFGS: 101 17:23:06 -271.936360 0.000008 BFGS: 102 17:23:06 -271.936360 0.000006 BFGS: 103 17:23:06 -271.936360 0.000003 BFGS: 104 17:23:06 -271.936360 0.000002 BFGS: 105 17:23:07 -271.936360 0.000002 BFGS: 106 17:23:07 -271.936360 0.000001 BFGS: 107 17:23:07 -271.936360 0.000001 BFGS: 108 17:23:08 -271.936360 0.000000 BFGS: 109 17:23:08 -271.936360 0.000000 BFGS: 110 17:23:08 -271.936360 0.000000 BFGS: 111 17:23:08 -271.936360 0.000000 BFGS: 112 17:23:08 -271.936360 0.000000 BFGS: 113 17:23:08 -271.936360 0.000000 BFGS: 114 17:23:09 -271.936360 0.000000 BFGS: 115 17:23:09 -271.936360 0.000000 BFGS: 116 17:23:09 -271.936360 0.000000 BFGS: 117 17:23:09 -271.936360 0.000000 BFGS: 118 17:23:10 -271.936360 0.000000 BFGS: 119 17:23:10 -271.936360 0.000000 Minimization converged after 119 steps. Maximum force component: 5.6005362569777625e-09 eV/Angstrom Maximum stress component: 2.3974664468063932e-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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10844949 0.10844949 0.10844949] [0.89155051 0.89155051 0.10844949] [0.89155051 0.10844949 0.89155051] [0.10844949 0.89155051 0.89155051] [0.60844949 0.60844949 0.60844949] [0.39155051 0.39155051 0.60844949] [0.39155051 0.60844949 0.39155051] [0.60844949 0.39155051 0.39155051] [0.0677298 0.0677298 0.28985253] [0.9322702 0.9322702 0.28985253] [0.9322702 0.0677298 0.71014747] [0.0677298 0.9322702 0.71014747] [0.28985253 0.0677298 0.0677298 ] [0.28985253 0.9322702 0.9322702 ] [0.71014747 0.9322702 0.0677298 ] [0.71014747 0.0677298 0.9322702 ] [0.0677298 0.28985253 0.0677298 ] [0.9322702 0.28985253 0.9322702 ] [0.0677298 0.71014747 0.9322702 ] [0.9322702 0.71014747 0.0677298 ] [0.5677298 0.5677298 0.78985253] [0.4322702 0.4322702 0.78985253] [0.4322702 0.5677298 0.21014747] [0.5677298 0.4322702 0.21014747] [0.78985253 0.5677298 0.5677298 ] [0.78985253 0.4322702 0.4322702 ] [0.21014747 0.4322702 0.5677298 ] [0.21014747 0.5677298 0.4322702 ] [0.5677298 0.78985253 0.5677298 ] [0.4322702 0.78985253 0.4322702 ] [0.5677298 0.21014747 0.4322702 ] [0.4322702 0.21014747 0.5677298 ] [0.52203568 0.86778628 0.73550339] [0.47796432 0.13221372 0.73550339] [0.47796432 0.86778628 0.26449661] [0.52203568 0.13221372 0.26449661] [0.73550339 0.52203568 0.86778628] [0.73550339 0.47796432 0.13221372] [0.26449661 0.47796432 0.86778628] [0.26449661 0.52203568 0.13221372] [0.86778628 0.73550339 0.52203568] [0.13221372 0.73550339 0.47796432] [0.86778628 0.26449661 0.47796432] [0.13221372 0.26449661 0.52203568] [0.86778628 0.52203568 0.73550339] [0.13221372 0.47796432 0.73550339] [0.86778628 0.47796432 0.26449661] [0.13221372 0.52203568 0.26449661] [0.52203568 0.73550339 0.86778628] [0.47796432 0.73550339 0.13221372] [0.47796432 0.26449661 0.86778628] [0.52203568 0.26449661 0.13221372] [0.73550339 0.86778628 0.52203568] [0.73550339 0.13221372 0.47796432] [0.26449661 0.86778628 0.47796432] [0.26449661 0.13221372 0.52203568] [0.02203568 0.36778628 0.23550339] [0.97796432 0.63221372 0.23550339] [0.97796432 0.36778628 0.76449661] [0.02203568 0.63221372 0.76449661] [0.23550339 0.02203568 0.36778628] [0.23550339 0.97796432 0.63221372] [0.76449661 0.97796432 0.36778628] [0.76449661 0.02203568 0.63221372] [0.36778628 0.23550339 0.02203568] [0.63221372 0.23550339 0.97796432] [0.36778628 0.76449661 0.97796432] [0.63221372 0.76449661 0.02203568] [0.36778628 0.02203568 0.23550339] [0.63221372 0.97796432 0.23550339] [0.36778628 0.97796432 0.76449661] [0.63221372 0.02203568 0.76449661] [0.02203568 0.23550339 0.36778628] [0.97796432 0.23550339 0.63221372] [0.97796432 0.76449661 0.36778628] [0.02203568 0.76449661 0.63221372] [0.23550339 0.36778628 0.02203568] [0.23550339 0.63221372 0.97796432] [0.76449661 0.36778628 0.97796432] [0.76449661 0.63221372 0.02203568]] cellpar = Cell([[11.8691736065667, -6.38937246371038e-32, 6.1309399110416645e-33], [2.0600482676639772e-32, 11.8691736065667, 6.179256248205391e-18], [-4.191656572460943e-33, 6.179256248205642e-18, 11.8691736065667]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.72220521e-65 2.53884046e-50 4.87662866e-32] [-5.60053626e-09 -5.60053626e-09 -5.60053626e-09] [ 5.60053626e-09 5.60053626e-09 -5.60053626e-09] [ 5.60053626e-09 -5.60053626e-09 5.60053626e-09] [-5.60053626e-09 5.60053626e-09 5.60053626e-09] [-5.60053626e-09 -5.60053626e-09 -5.60053626e-09] [ 5.60053626e-09 5.60053626e-09 -5.60053626e-09] [ 5.60053626e-09 -5.60053626e-09 5.60053626e-09] [-5.60053626e-09 5.60053626e-09 5.60053626e-09] [ 1.99842554e-09 1.99842554e-09 1.46362257e-09] [-1.99842554e-09 -1.99842554e-09 1.46362257e-09] [-1.99842554e-09 1.99842554e-09 -1.46362257e-09] [ 1.99842554e-09 -1.99842554e-09 -1.46362257e-09] [ 1.46362257e-09 1.99842554e-09 1.99842554e-09] [ 1.46362257e-09 -1.99842554e-09 -1.99842554e-09] [-1.46362257e-09 -1.99842554e-09 1.99842554e-09] [-1.46362257e-09 1.99842554e-09 -1.99842554e-09] [ 1.99842554e-09 1.46362257e-09 1.99842554e-09] [-1.99842554e-09 1.46362257e-09 -1.99842554e-09] [ 1.99842554e-09 -1.46362257e-09 -1.99842554e-09] [-1.99842554e-09 -1.46362257e-09 1.99842554e-09] [ 1.99842554e-09 1.99842554e-09 1.46362257e-09] [-1.99842554e-09 -1.99842554e-09 1.46362257e-09] [-1.99842554e-09 1.99842554e-09 -1.46362257e-09] [ 1.99842554e-09 -1.99842554e-09 -1.46362257e-09] [ 1.46362257e-09 1.99842554e-09 1.99842554e-09] [ 1.46362257e-09 -1.99842554e-09 -1.99842554e-09] [-1.46362257e-09 -1.99842554e-09 1.99842554e-09] [-1.46362257e-09 1.99842554e-09 -1.99842554e-09] [ 1.99842554e-09 1.46362257e-09 1.99842554e-09] [-1.99842554e-09 1.46362257e-09 -1.99842554e-09] [ 1.99842554e-09 -1.46362257e-09 -1.99842554e-09] [-1.99842554e-09 -1.46362257e-09 1.99842554e-09] [-2.21894014e-11 -1.42607366e-09 1.96936970e-09] [ 2.21894014e-11 1.42607366e-09 1.96936970e-09] [ 2.21894014e-11 -1.42607366e-09 -1.96936970e-09] [-2.21894014e-11 1.42607366e-09 -1.96936970e-09] [ 1.96936970e-09 -2.21894014e-11 -1.42607366e-09] [ 1.96936970e-09 2.21894014e-11 1.42607366e-09] [-1.96936970e-09 2.21894014e-11 -1.42607366e-09] [-1.96936970e-09 -2.21894014e-11 1.42607366e-09] [-1.42607366e-09 1.96936970e-09 -2.21894014e-11] [ 1.42607366e-09 1.96936970e-09 2.21894014e-11] [-1.42607366e-09 -1.96936970e-09 2.21894014e-11] [ 1.42607366e-09 -1.96936970e-09 -2.21894014e-11] [-1.42607366e-09 -2.21894014e-11 1.96936970e-09] [ 1.42607366e-09 2.21894014e-11 1.96936970e-09] [-1.42607366e-09 2.21894014e-11 -1.96936970e-09] [ 1.42607366e-09 -2.21894014e-11 -1.96936970e-09] [-2.21894014e-11 1.96936970e-09 -1.42607366e-09] [ 2.21894014e-11 1.96936970e-09 1.42607366e-09] [ 2.21894014e-11 -1.96936970e-09 -1.42607366e-09] [-2.21894014e-11 -1.96936970e-09 1.42607366e-09] [ 1.96936970e-09 -1.42607366e-09 -2.21894014e-11] [ 1.96936970e-09 1.42607366e-09 2.21894014e-11] [-1.96936970e-09 -1.42607366e-09 2.21894014e-11] [-1.96936970e-09 1.42607366e-09 -2.21894014e-11] [-2.21894014e-11 -1.42607366e-09 1.96936970e-09] [ 2.21894014e-11 1.42607366e-09 1.96936970e-09] [ 2.21894014e-11 -1.42607366e-09 -1.96936970e-09] [-2.21894014e-11 1.42607366e-09 -1.96936970e-09] [ 1.96936970e-09 -2.21894014e-11 -1.42607366e-09] [ 1.96936970e-09 2.21894014e-11 1.42607366e-09] [-1.96936970e-09 2.21894014e-11 -1.42607366e-09] [-1.96936970e-09 -2.21894014e-11 1.42607366e-09] [-1.42607366e-09 1.96936970e-09 -2.21894014e-11] [ 1.42607366e-09 1.96936970e-09 2.21894014e-11] [-1.42607366e-09 -1.96936970e-09 2.21894014e-11] [ 1.42607366e-09 -1.96936970e-09 -2.21894014e-11] [-1.42607366e-09 -2.21894014e-11 1.96936970e-09] [ 1.42607366e-09 2.21894014e-11 1.96936970e-09] [-1.42607366e-09 2.21894014e-11 -1.96936970e-09] [ 1.42607366e-09 -2.21894014e-11 -1.96936970e-09] [-2.21894014e-11 1.96936970e-09 -1.42607366e-09] [ 2.21894014e-11 1.96936970e-09 1.42607366e-09] [ 2.21894014e-11 -1.96936970e-09 -1.42607366e-09] [-2.21894014e-11 -1.96936970e-09 1.42607366e-09] [ 1.96936970e-09 -1.42607366e-09 -2.21894014e-11] [ 1.96936970e-09 1.42607366e-09 2.21894014e-11] [-1.96936970e-09 -1.42607366e-09 2.21894014e-11] [-1.96936970e-09 1.42607366e-09 -2.21894014e-11]] stress = [ 2.39746645e-12 2.39746645e-12 2.39746645e-12 -1.03090079e-29 2.33317991e-34 7.69541671e-52] energy per atom = -3.3162970676834354 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0