element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 16:12:21 -966.953879 1.045525 BFGS: 1 16:12:22 -967.560472 0.565669 BFGS: 2 16:12:22 -967.835614 0.450915 BFGS: 3 16:12:23 -967.936844 0.365246 BFGS: 4 16:12:23 -967.986597 0.301243 BFGS: 5 16:12:23 -968.002567 0.296760 BFGS: 6 16:12:24 -968.019483 0.295045 BFGS: 7 16:12:24 -968.034440 0.291428 BFGS: 8 16:12:25 -968.053709 0.281617 BFGS: 9 16:12:25 -968.079713 0.263072 BFGS: 10 16:12:25 -968.106956 0.242826 BFGS: 11 16:12:26 -968.136187 0.223957 BFGS: 12 16:12:26 -968.166508 0.236617 BFGS: 13 16:12:26 -968.197050 0.242006 BFGS: 14 16:12:26 -968.227039 0.240542 BFGS: 15 16:12:27 -968.255782 0.233356 BFGS: 16 16:12:27 -968.282674 0.221063 BFGS: 17 16:12:28 -968.307102 0.204198 BFGS: 18 16:12:28 -968.328529 0.183138 BFGS: 19 16:12:28 -968.346530 0.158032 BFGS: 20 16:12:29 -968.360742 0.128787 BFGS: 21 16:12:29 -968.370880 0.094942 BFGS: 22 16:12:30 -968.376685 0.055329 BFGS: 23 16:12:30 -968.378227 0.037056 BFGS: 24 16:12:31 -968.378848 0.038415 BFGS: 25 16:12:32 -968.380291 0.036669 BFGS: 26 16:12:32 -968.380903 0.032604 BFGS: 27 16:12:33 -968.381431 0.029511 BFGS: 28 16:12:34 -968.381990 0.024803 BFGS: 29 16:12:34 -968.382771 0.023243 BFGS: 30 16:12:35 -968.383444 0.023530 BFGS: 31 16:12:35 -968.383866 0.024822 BFGS: 32 16:12:35 -968.384125 0.025519 BFGS: 33 16:12:36 -968.384366 0.024591 BFGS: 34 16:12:36 -968.384623 0.022305 BFGS: 35 16:12:36 -968.384882 0.019246 BFGS: 36 16:12:36 -968.385128 0.019287 BFGS: 37 16:12:37 -968.385339 0.018925 BFGS: 38 16:12:37 -968.385488 0.018871 BFGS: 39 16:12:38 -968.385583 0.020502 BFGS: 40 16:12:38 -968.385658 0.021452 BFGS: 41 16:12:40 -968.385728 0.020797 BFGS: 42 16:12:41 -968.385783 0.019024 BFGS: 43 16:12:41 -968.385824 0.016945 BFGS: 44 16:12:42 -968.385874 0.014851 BFGS: 45 16:12:42 -968.385965 0.012101 BFGS: 46 16:12:43 -968.386132 0.015214 BFGS: 47 16:12:43 -968.386380 0.018395 BFGS: 48 16:12:44 -968.386639 0.016716 BFGS: 49 16:12:44 -968.386825 0.011991 BFGS: 50 16:12:45 -968.386940 0.008866 BFGS: 51 16:12:45 -968.387021 0.010510 BFGS: 52 16:12:45 -968.387074 0.009438 BFGS: 53 16:12:45 -968.387100 0.006523 BFGS: 54 16:12:46 -968.387111 0.003713 BFGS: 55 16:12:46 -968.387115 0.003130 BFGS: 56 16:12:47 -968.387118 0.002769 BFGS: 57 16:12:48 -968.387119 0.002520 BFGS: 58 16:12:48 -968.387121 0.002265 BFGS: 59 16:12:49 -968.387126 0.001958 BFGS: 60 16:12:50 -968.387133 0.002714 BFGS: 61 16:12:50 -968.387144 0.003082 BFGS: 62 16:12:51 -968.387154 0.002650 BFGS: 63 16:12:51 -968.387161 0.002133 BFGS: 64 16:12:52 -968.387165 0.001328 BFGS: 65 16:12:52 -968.387166 0.001104 BFGS: 66 16:12:53 -968.387167 0.000955 BFGS: 67 16:12:54 -968.387167 0.001008 BFGS: 68 16:12:54 -968.387167 0.001017 BFGS: 69 16:12:55 -968.387167 0.001001 BFGS: 70 16:12:55 -968.387167 0.000951 BFGS: 71 16:12:55 -968.387168 0.000959 BFGS: 72 16:12:56 -968.387169 0.001391 BFGS: 73 16:12:56 -968.387170 0.001727 BFGS: 74 16:12:57 -968.387172 0.001608 BFGS: 75 16:12:58 -968.387174 0.000889 BFGS: 76 16:12:58 -968.387174 0.000179 BFGS: 77 16:12:58 -968.387174 0.000038 BFGS: 78 16:12:59 -968.387174 0.000016 BFGS: 79 16:12:59 -968.387174 0.000003 BFGS: 80 16:13:00 -968.387174 0.000001 BFGS: 81 16:13:01 -968.387174 0.000001 BFGS: 82 16:13:01 -968.387174 0.000000 BFGS: 83 16:13:02 -968.387174 0.000000 BFGS: 84 16:13:02 -968.387174 0.000000 BFGS: 85 16:13:03 -968.387174 0.000000 Minimization converged after 85 steps. Maximum force component: 6.657547749634034e-09 eV/Angstrom Maximum stress component: 2.780858314766937e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[2.80157843e-01 0.00000000e+00 0.00000000e+00] [7.19842157e-01 0.00000000e+00 1.00000000e+00] [7.80157843e-01 5.00000000e-01 5.00000000e-01] [2.19842157e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.52285255e-01 1.00000000e+00] [1.00000000e+00 7.47714745e-01 1.00000000e+00] [5.00000000e-01 7.52285255e-01 5.00000000e-01] [5.00000000e-01 2.47714745e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.01086929e-01 6.73245560e-01] [1.00000000e+00 2.98913071e-01 6.73245560e-01] [1.00000000e+00 7.01086929e-01 3.26754440e-01] [1.00000000e+00 2.98913071e-01 3.26754440e-01] [5.00000000e-01 2.01086929e-01 1.73245560e-01] [5.00000000e-01 7.98913071e-01 1.73245560e-01] [5.00000000e-01 2.01086929e-01 8.26754440e-01] [5.00000000e-01 7.98913071e-01 8.26754440e-01] [7.15597804e-01 6.57644771e-01 1.00000000e+00] [2.84402196e-01 3.42355229e-01 1.00000000e+00] [2.84402196e-01 6.57644771e-01 1.00000000e+00] [7.15597804e-01 3.42355229e-01 1.00000000e+00] [2.15597804e-01 1.57644771e-01 5.00000000e-01] [7.84402196e-01 8.42355229e-01 5.00000000e-01] [7.84402196e-01 1.57644771e-01 5.00000000e-01] [2.15597804e-01 8.42355229e-01 5.00000000e-01] [4.08453440e-01 1.01331385e-01 1.00000000e+00] [5.91546560e-01 8.98668615e-01 1.00000000e+00] [5.91546560e-01 1.01331385e-01 1.00000000e+00] [4.08453440e-01 8.98668615e-01 1.00000000e+00] [9.08453440e-01 6.01331385e-01 5.00000000e-01] [9.15465602e-02 3.98668615e-01 5.00000000e-01] [9.15465602e-02 6.01331385e-01 5.00000000e-01] [9.08453440e-01 3.98668615e-01 5.00000000e-01] [5.91273243e-01 6.81760585e-01 7.47565271e-01] [4.08726757e-01 3.18239415e-01 7.47565271e-01] [4.08726757e-01 6.81760585e-01 2.52434729e-01] [5.91273243e-01 3.18239415e-01 2.52434729e-01] [9.12732429e-02 1.81760585e-01 2.47565271e-01] [9.08726757e-01 8.18239415e-01 2.47565271e-01] [9.08726757e-01 1.81760585e-01 7.52434729e-01] [9.12732429e-02 8.18239415e-01 7.52434729e-01] [4.08726757e-01 3.18239415e-01 2.52434729e-01] [5.91273243e-01 6.81760585e-01 2.52434729e-01] [5.91273243e-01 3.18239415e-01 7.47565271e-01] [4.08726757e-01 6.81760585e-01 7.47565271e-01] [9.08726757e-01 8.18239415e-01 7.52434729e-01] [9.12732429e-02 1.81760585e-01 7.52434729e-01] [9.12732429e-02 8.18239415e-01 2.47565271e-01] [9.08726757e-01 1.81760585e-01 2.47565271e-01] [2.50385667e-01 1.15989980e-01 1.74926336e-01] [7.49614333e-01 8.84010020e-01 1.74926336e-01] [7.49614333e-01 1.15989980e-01 8.25073664e-01] [2.50385667e-01 8.84010020e-01 8.25073664e-01] [7.50385667e-01 6.15989980e-01 6.74926336e-01] [2.49614333e-01 3.84010020e-01 6.74926336e-01] [2.49614333e-01 6.15989980e-01 3.25073664e-01] [7.50385667e-01 3.84010020e-01 3.25073664e-01] [7.49614333e-01 8.84010020e-01 8.25073664e-01] [2.50385667e-01 1.15989980e-01 8.25073664e-01] [2.50385667e-01 8.84010020e-01 1.74926336e-01] [7.49614333e-01 1.15989980e-01 1.74926336e-01] [2.49614333e-01 3.84010020e-01 3.25073664e-01] [7.50385667e-01 6.15989980e-01 3.25073664e-01] [7.50385667e-01 3.84010020e-01 6.74926336e-01] [2.49614333e-01 6.15989980e-01 6.74926336e-01] [1.00000000e+00 6.50956946e-01 5.00000000e-01] [1.00000000e+00 3.49043054e-01 5.00000000e-01] [5.00000000e-01 1.50956946e-01 1.00000000e+00] [5.00000000e-01 8.49043054e-01 1.00000000e+00] [1.00000000e+00 2.28897112e-01 2.05383283e-01] [1.00000000e+00 7.71102888e-01 2.05383283e-01] [0.00000000e+00 2.28897112e-01 7.94616717e-01] [1.62826145e-32 7.71102888e-01 7.94616717e-01] [5.00000000e-01 7.28897112e-01 7.05383283e-01] [5.00000000e-01 2.71102888e-01 7.05383283e-01] [5.00000000e-01 7.28897112e-01 2.94616717e-01] [5.00000000e-01 2.71102888e-01 2.94616717e-01] [2.98050049e-01 8.31132836e-02 1.00000000e+00] [7.01949951e-01 9.16886716e-01 1.00000000e+00] [7.01949951e-01 8.31132836e-02 1.00000000e+00] [2.98050049e-01 9.16886716e-01 1.00000000e+00] [7.98050049e-01 5.83113284e-01 5.00000000e-01] [2.01949951e-01 4.16886716e-01 5.00000000e-01] [2.01949951e-01 5.83113284e-01 5.00000000e-01] [7.98050049e-01 4.16886716e-01 5.00000000e-01] [2.01300474e-01 1.75489915e-01 2.93506344e-01] [7.98699526e-01 8.24510085e-01 2.93506344e-01] [7.98699526e-01 1.75489915e-01 7.06493656e-01] [2.01300474e-01 8.24510085e-01 7.06493656e-01] [7.01300474e-01 6.75489915e-01 7.93506344e-01] [2.98699526e-01 3.24510085e-01 7.93506344e-01] [2.98699526e-01 6.75489915e-01 2.06493656e-01] [7.01300474e-01 3.24510085e-01 2.06493656e-01] [7.98699526e-01 8.24510085e-01 7.06493656e-01] [2.01300474e-01 1.75489915e-01 7.06493656e-01] [2.01300474e-01 8.24510085e-01 2.93506344e-01] [7.98699526e-01 1.75489915e-01 2.93506344e-01] [2.98699526e-01 3.24510085e-01 2.06493656e-01] [7.01300474e-01 6.75489915e-01 2.06493656e-01] [7.01300474e-01 3.24510085e-01 7.93506344e-01] [2.98699526e-01 6.75489915e-01 7.93506344e-01]] cellpar = Cell([[14.212037089277281, 1.5710334606349848e-30, 1.8577156279646975e-16], [-6.958759248223573e-31, 18.990668118295794, 1.589316579398071e-16], [3.937635387806286e-31, 1.7917254044217235e-17, 7.519289088947094]]) forces = [[ 1.92956504e-09 2.13298854e-40 2.52216067e-26] [-1.92956504e-09 -2.13298855e-40 -2.52218848e-26] [ 1.92956504e-09 2.13298857e-40 2.52229043e-26] [-1.92956504e-09 -2.13298855e-40 -2.52217921e-26] [ 1.75176882e-31 6.65754775e-09 5.57165812e-26] [-9.30627183e-32 -6.65754775e-09 -5.57165812e-26] [ 1.75176882e-31 6.65754775e-09 5.57165812e-26] [-8.75884407e-32 -6.65754775e-09 -5.57165812e-26] [ 1.40141506e-30 -3.74524891e-30 -7.41459150e-31] [-1.37237328e-61 3.74524891e-30 3.13437429e-47] [-1.40141506e-30 -1.87262446e-30 3.70729575e-31] [ 2.10212258e-30 3.27709280e-30 -5.56094362e-31] [ 3.88280827e-62 1.76677766e-48 7.41459150e-31] [ 2.80283011e-30 3.74524891e-30 -1.48291830e-30] [ 4.92046226e-62 -1.87262446e-30 -3.70729575e-31] [ 2.80283011e-30 4.21340502e-30 -1.85364787e-31] [ 1.23807384e-40 -2.70578987e-09 4.70887078e-10] [-7.66398859e-32 2.70578987e-09 4.70887078e-10] [ 8.75884410e-32 -2.70578987e-09 -4.70887078e-10] [-1.23807384e-40 2.70578987e-09 -4.70887078e-10] [ 1.23807384e-40 -2.70578987e-09 4.70887078e-10] [-8.75884410e-32 2.70578987e-09 4.70887078e-10] [ 8.75884410e-32 -2.70578987e-09 -4.70887078e-10] [-1.23807384e-40 2.70578987e-09 -4.70887078e-10] [-2.52943561e-09 1.51031398e-09 -2.04228651e-26] [ 2.52943561e-09 -1.51031398e-09 2.04236066e-26] [ 2.52943561e-09 1.51031398e-09 4.57015612e-26] [-2.52943561e-09 -1.51031398e-09 -4.57030441e-26] [-2.52943561e-09 1.51031398e-09 -2.04232358e-26] [ 2.52943561e-09 -1.51031398e-09 2.04238383e-26] [ 2.52943561e-09 1.51031398e-09 4.57015612e-26] [-2.52943561e-09 -1.51031398e-09 -4.57023027e-26] [-4.47908035e-09 -3.85857142e-10 -6.17771252e-26] [ 4.47908035e-09 3.85857142e-10 6.17769862e-26] [ 4.47908035e-09 -3.85857142e-10 5.53189306e-26] [-4.47908035e-09 3.85857142e-10 -5.53189306e-26] [-4.47908035e-09 -3.85857142e-10 -6.17770789e-26] [ 4.47908035e-09 3.85857142e-10 6.17769399e-26] [ 4.47908035e-09 -3.85857142e-10 5.53189306e-26] [-4.47908035e-09 3.85857142e-10 -5.53190233e-26] [ 6.54051659e-10 -1.18517779e-09 1.11025851e-09] [-6.54051659e-10 1.18517779e-09 1.11025851e-09] [-6.54051659e-10 -1.18517779e-09 -1.11025851e-09] [ 6.54051659e-10 1.18517779e-09 -1.11025851e-09] [ 6.54051659e-10 -1.18517779e-09 1.11025851e-09] [-6.54051659e-10 1.18517779e-09 1.11025851e-09] [-6.54051659e-10 -1.18517779e-09 -1.11025851e-09] [ 6.54051659e-10 1.18517779e-09 -1.11025851e-09] [-6.54051659e-10 1.18517779e-09 -1.11025851e-09] [ 6.54051659e-10 -1.18517779e-09 -1.11025851e-09] [ 6.54051659e-10 1.18517779e-09 1.11025851e-09] [-6.54051659e-10 -1.18517779e-09 1.11025851e-09] [-6.54051659e-10 1.18517779e-09 -1.11025851e-09] [ 6.54051659e-10 -1.18517779e-09 -1.11025851e-09] [ 6.54051659e-10 1.18517779e-09 1.11025851e-09] [-6.54051659e-10 -1.18517779e-09 1.11025851e-09] [ 4.45231750e-10 1.13414293e-09 -2.61213973e-09] [-4.45231750e-10 -1.13414293e-09 -2.61213973e-09] [-4.45231750e-10 1.13414293e-09 2.61213973e-09] [ 4.45231750e-10 -1.13414293e-09 2.61213973e-09] [ 4.45231750e-10 1.13414293e-09 -2.61213973e-09] [-4.45231750e-10 -1.13414293e-09 -2.61213973e-09] [-4.45231750e-10 1.13414293e-09 2.61213973e-09] [ 4.45231750e-10 -1.13414293e-09 2.61213973e-09] [-4.45231750e-10 -1.13414293e-09 2.61213973e-09] [ 4.45231750e-10 1.13414293e-09 2.61213973e-09] [ 4.45231750e-10 -1.13414293e-09 -2.61213973e-09] [-4.45231750e-10 1.13414293e-09 -2.61213973e-09] [-4.45231750e-10 -1.13414293e-09 2.61213973e-09] [ 4.45231750e-10 1.13414293e-09 2.61213973e-09] [ 4.45231750e-10 -1.13414293e-09 -2.61213973e-09] [-4.45231750e-10 1.13414293e-09 -2.61213973e-09] [ 6.05439296e-41 -1.65226247e-09 -1.38276764e-26] [-6.05439296e-41 1.65226247e-09 1.38276764e-26] [ 6.05439296e-41 -1.65226247e-09 -1.38276764e-26] [-6.05439296e-41 1.65226247e-09 1.38276764e-26] [ 2.08956883e-40 -4.35116222e-09 9.45575054e-10] [-1.09922792e-40 4.35116222e-09 9.45575054e-10] [ 1.40141506e-30 -4.35116222e-09 -9.45575054e-10] [-1.40141506e-30 4.35116222e-09 -9.45575054e-10] [ 2.08956883e-40 -4.35116222e-09 9.45575054e-10] [-1.09922792e-40 4.35116222e-09 9.45575054e-10] [ 2.80283011e-30 -4.35116222e-09 -9.45575054e-10] [-7.00707528e-31 4.35116222e-09 -9.45575054e-10] [-1.35737232e-09 -3.09502354e-10 -2.03316039e-26] [ 1.35737232e-09 3.09502354e-10 2.03322527e-26] [ 1.35737232e-09 -3.09502354e-10 1.51533257e-26] [-1.35737232e-09 3.09502354e-10 -1.51525842e-26] [-1.35737232e-09 -3.09502354e-10 -2.03329941e-26] [ 1.35737232e-09 3.09502354e-10 2.03322527e-26] [ 1.35737232e-09 -3.09502354e-10 1.51533257e-26] [-1.35737232e-09 3.09502354e-10 -1.51525842e-26] [ 5.56401759e-09 2.85956157e-10 6.64650615e-12] [-5.56401759e-09 -2.85956157e-10 6.64650615e-12] [-5.56401759e-09 2.85956157e-10 -6.64650615e-12] [ 5.56401759e-09 -2.85956157e-10 -6.64650615e-12] [ 5.56401759e-09 2.85956157e-10 6.64650615e-12] [-5.56401759e-09 -2.85956157e-10 6.64650615e-12] [-5.56401759e-09 2.85956157e-10 -6.64650615e-12] [ 5.56401759e-09 -2.85956157e-10 -6.64650615e-12] [-5.56401759e-09 -2.85956157e-10 -6.64650615e-12] [ 5.56401759e-09 2.85956157e-10 -6.64650615e-12] [ 5.56401759e-09 -2.85956157e-10 6.64650615e-12] [-5.56401759e-09 2.85956157e-10 6.64650615e-12] [-5.56401759e-09 -2.85956157e-10 -6.64650615e-12] [ 5.56401759e-09 2.85956157e-10 -6.64650615e-12] [ 5.56401759e-09 -2.85956157e-10 6.64650615e-12] [-5.56401759e-09 2.85956157e-10 6.64650615e-12]] stress = [-3.33787492e-12 -2.78085831e-11 -2.60552944e-11 3.43608586e-27 4.61367859e-34 1.69713219e-42] energy per atom = -8.966547911508314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0