element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 19:02:05 -428.331390 0.8160 BFGS: 1 19:02:05 -428.475962 0.5017 BFGS: 2 19:02:05 -428.582305 0.2836 BFGS: 3 19:02:05 -428.587668 0.2638 BFGS: 4 19:02:05 -428.599242 0.2126 BFGS: 5 19:02:05 -428.608758 0.1964 BFGS: 6 19:02:05 -428.626419 0.1846 BFGS: 7 19:02:06 -428.637155 0.1485 BFGS: 8 19:02:06 -428.644494 0.1590 BFGS: 9 19:02:07 -428.652412 0.1487 BFGS: 10 19:02:07 -428.663601 0.1774 BFGS: 11 19:02:07 -428.673292 0.1485 BFGS: 12 19:02:07 -428.677222 0.0534 BFGS: 13 19:02:07 -428.677707 0.0102 BFGS: 14 19:02:07 -428.677756 0.0085 BFGS: 15 19:02:07 -428.677810 0.0087 BFGS: 16 19:02:07 -428.677958 0.0158 BFGS: 17 19:02:07 -428.678286 0.0300 BFGS: 18 19:02:07 -428.679181 0.0638 BFGS: 19 19:02:07 -428.682700 0.1780 BFGS: 20 19:02:08 -428.687346 0.3608 BFGS: 21 19:02:08 -428.696982 0.4924 BFGS: 22 19:02:08 -428.711963 0.6272 BFGS: 23 19:02:08 -428.733294 0.7304 BFGS: 24 19:02:08 -428.759771 0.8045 BFGS: 25 19:02:08 -428.791188 0.8601 BFGS: 26 19:02:08 -428.827127 0.9040 BFGS: 27 19:02:08 -428.866023 0.9390 BFGS: 28 19:02:08 -428.907811 0.9666 BFGS: 29 19:02:08 -428.952387 0.9876 BFGS: 30 19:02:08 -428.999721 1.0162 BFGS: 31 19:02:08 -429.050244 1.0691 BFGS: 32 19:02:08 -429.102990 1.1197 BFGS: 33 19:02:08 -429.159703 1.1672 BFGS: 34 19:02:08 -429.220342 1.2113 BFGS: 35 19:02:08 -429.285757 1.2517 BFGS: 36 19:02:08 -429.354877 1.2883 BFGS: 37 19:02:08 -429.426717 1.3218 BFGS: 38 19:02:08 -429.500352 1.3526 BFGS: 39 19:02:08 -429.575907 1.3807 BFGS: 40 19:02:08 -429.653898 1.4057 BFGS: 41 19:02:08 -429.733804 1.4281 BFGS: 42 19:02:08 -429.815349 1.4483 BFGS: 43 19:02:08 -429.898404 1.4666 BFGS: 44 19:02:08 -429.984176 1.4824 BFGS: 45 19:02:08 -430.072463 1.4955 BFGS: 46 19:02:08 -430.161960 1.5064 BFGS: 47 19:02:08 -430.252178 1.5158 BFGS: 48 19:02:08 -430.343907 1.5233 BFGS: 49 19:02:09 -430.437373 1.5286 BFGS: 50 19:02:09 -430.535355 1.5298 BFGS: 51 19:02:09 -430.634860 1.5287 BFGS: 52 19:02:09 -430.737309 1.5243 BFGS: 53 19:02:09 -430.841401 1.5174 BFGS: 54 19:02:09 -430.946146 1.5084 BFGS: 55 19:02:09 -431.051233 1.4976 BFGS: 56 19:02:09 -431.156492 1.4851 BFGS: 57 19:02:09 -431.261328 1.4715 BFGS: 58 19:02:09 -431.366495 1.4561 BFGS: 59 19:02:09 -431.471651 1.4391 BFGS: 60 19:02:09 -431.575846 1.4212 BFGS: 61 19:02:09 -431.679262 1.4021 BFGS: 62 19:02:09 -431.782280 1.3820 BFGS: 63 19:02:09 -431.884330 1.3611 BFGS: 64 19:02:09 -431.985070 1.3395 BFGS: 65 19:02:09 -432.084240 1.3178 BFGS: 66 19:02:09 -432.182571 1.2953 BFGS: 67 19:02:09 -432.278961 1.2727 BFGS: 68 19:02:09 -432.375881 1.2480 BFGS: 69 19:02:09 -432.471711 1.2223 BFGS: 70 19:02:09 -432.565724 1.1967 BFGS: 71 19:02:09 -432.657627 1.1713 BFGS: 72 19:02:09 -432.748207 1.1454 BFGS: 73 19:02:09 -432.837722 1.1186 BFGS: 74 19:02:09 -432.925799 1.0913 BFGS: 75 19:02:10 -433.012355 1.0635 BFGS: 76 19:02:10 -433.097313 1.0353 BFGS: 77 19:02:10 -433.180615 1.0068 BFGS: 78 19:02:10 -433.262204 0.9779 BFGS: 79 19:02:10 -433.342585 0.9478 BFGS: 80 19:02:10 -433.421558 0.9167 BFGS: 81 19:02:10 -433.498882 0.8847 BFGS: 82 19:02:11 -433.574871 0.8513 BFGS: 83 19:02:11 -433.650912 0.8141 BFGS: 84 19:02:11 -433.725122 0.7752 BFGS: 85 19:02:11 -433.796739 0.7356 BFGS: 86 19:02:12 -433.865693 0.6953 BFGS: 87 19:02:12 -433.932443 0.6531 BFGS: 88 19:02:13 -433.995457 0.6120 BFGS: 89 19:02:15 -434.053724 0.5742 BFGS: 90 19:02:16 -434.108684 0.5359 BFGS: 91 19:02:19 -434.160388 0.4967 BFGS: 92 19:02:20 -434.208752 0.4650 BFGS: 93 19:02:21 -434.253414 0.4462 BFGS: 94 19:02:23 -434.294757 0.4255 BFGS: 95 19:02:24 -434.333095 0.4038 BFGS: 96 19:02:25 -434.368045 0.3821 BFGS: 97 19:02:26 -434.399264 0.3608 BFGS: 98 19:02:26 -434.427069 0.3394 BFGS: 99 19:02:27 -434.451474 0.3161 BFGS: 100 19:02:27 -434.473029 0.2915 BFGS: 101 19:02:28 -434.491298 0.2975 BFGS: 102 19:02:30 -434.506354 0.3212 BFGS: 103 19:02:32 -434.518604 0.3448 BFGS: 104 19:02:33 -434.528293 0.3672 BFGS: 105 19:02:34 -434.536332 0.3873 BFGS: 106 19:02:35 -434.544220 0.4040 BFGS: 107 19:02:36 -434.553951 0.4157 BFGS: 108 19:02:39 -434.566190 0.4216 BFGS: 109 19:02:41 -434.581477 0.4209 BFGS: 110 19:02:42 -434.599771 0.4132 BFGS: 111 19:02:44 -434.621169 0.3981 BFGS: 112 19:02:45 -434.641836 0.3786 BFGS: 113 19:02:46 -434.660636 0.3568 BFGS: 114 19:02:47 -434.678012 0.3334 BFGS: 115 19:02:48 -434.694218 0.3088 BFGS: 116 19:02:49 -434.709245 0.2835 BFGS: 117 19:02:49 -434.723074 0.2574 BFGS: 118 19:02:50 -434.735694 0.2305 BFGS: 119 19:02:51 -434.747083 0.2028 BFGS: 120 19:02:52 -434.757186 0.1743 BFGS: 121 19:02:53 -434.765937 0.1449 BFGS: 122 19:02:55 -434.773250 0.1140 BFGS: 123 19:02:56 -434.779078 0.0831 BFGS: 124 19:02:57 -434.783207 0.0644 BFGS: 125 19:02:58 -434.785626 0.0431 BFGS: 126 19:02:59 -434.786230 0.0235 BFGS: 127 19:03:01 -434.786330 0.0167 BFGS: 128 19:03:02 -434.786486 0.0025 BFGS: 129 19:03:03 -434.786497 0.0015 BFGS: 130 19:03:04 -434.786501 0.0008 BFGS: 131 19:03:05 -434.786502 0.0004 BFGS: 132 19:03:06 -434.786503 0.0003 BFGS: 133 19:03:07 -434.786503 0.0001 BFGS: 134 19:03:08 -434.786503 0.0001 BFGS: 135 19:03:10 -434.786503 0.0001 BFGS: 136 19:03:11 -434.786503 0.0000 BFGS: 137 19:03:12 -434.786503 0.0000 BFGS: 138 19:03:13 -434.786503 0.0000 BFGS: 139 19:03:15 -434.786503 0.0000 BFGS: 140 19:03:16 -434.786503 0.0000 BFGS: 141 19:03:17 -434.786503 0.0000 BFGS: 142 19:03:18 -434.786503 0.0000 BFGS: 143 19:03:20 -434.786503 0.0000 Minimization converged after 143 steps. Maximum force component: 5.888753394911732e-09 eV/Angstrom Maximum stress component: 1.6813689744489587e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.45484916e-01 3.45484916e-01 1.93293609e-33] [1.54515084e-01 6.54515084e-01 7.73174435e-34] [3.45484916e-01 1.54515084e-01 0.00000000e+00] [6.54515084e-01 8.45484916e-01 0.00000000e+00] [8.45484916e-01 6.54515084e-01 5.00000000e-01] [1.54515084e-01 3.45484916e-01 5.00000000e-01] [3.45484916e-01 8.45484916e-01 5.00000000e-01] [6.54515084e-01 1.54515084e-01 5.00000000e-01] [8.38555572e-01 8.38555572e-01 2.50000000e-01] [1.61444428e-01 1.61444428e-01 2.50000000e-01] [8.38555572e-01 1.61444428e-01 7.50000000e-01] [1.61444428e-01 8.38555572e-01 7.50000000e-01] [3.38555572e-01 3.38555572e-01 7.50000000e-01] [6.61444428e-01 6.61444428e-01 7.50000000e-01] [3.38555572e-01 6.61444428e-01 2.50000000e-01] [6.61444428e-01 3.38555572e-01 2.50000000e-01] [1.71906439e-01 6.90255964e-02 5.57473075e-01] [8.28093561e-01 9.30974404e-01 5.57473075e-01] [6.90255964e-02 8.28093561e-01 4.42526925e-01] [9.30974404e-01 1.71906439e-01 4.42526925e-01] [1.71906439e-01 9.30974404e-01 5.74730752e-02] [8.28093561e-01 6.90255964e-02 5.74730752e-02] [6.90255964e-02 1.71906439e-01 9.42526925e-01] [9.30974404e-01 8.28093561e-01 9.42526925e-01] [6.71906439e-01 5.69025596e-01 5.74730752e-02] [3.28093561e-01 4.30974404e-01 5.74730752e-02] [5.69025596e-01 3.28093561e-01 9.42526925e-01] [4.30974404e-01 6.71906439e-01 9.42526925e-01] [6.71906439e-01 4.30974404e-01 5.57473075e-01] [3.28093561e-01 5.69025596e-01 5.57473075e-01] [5.69025596e-01 6.71906439e-01 4.42526925e-01] [4.30974404e-01 3.28093561e-01 4.42526925e-01] [6.02491875e-01 3.09857530e-01 4.36339577e-01] [3.97508125e-01 6.90142470e-01 4.36339577e-01] [3.09857530e-01 3.97508125e-01 5.63660423e-01] [6.90142470e-01 6.02491875e-01 5.63660423e-01] [6.02491875e-01 6.90142470e-01 9.36339577e-01] [3.97508125e-01 3.09857530e-01 9.36339577e-01] [3.09857530e-01 6.02491875e-01 6.36604226e-02] [6.90142470e-01 3.97508125e-01 6.36604226e-02] [1.02491875e-01 8.09857530e-01 9.36339577e-01] [8.97508125e-01 1.90142470e-01 9.36339577e-01] [8.09857530e-01 8.97508125e-01 6.36604226e-02] [1.90142470e-01 1.02491875e-01 6.36604226e-02] [1.02491875e-01 1.90142470e-01 4.36339577e-01] [8.97508125e-01 8.09857530e-01 4.36339577e-01] [8.09857530e-01 1.02491875e-01 5.63660423e-01] [1.90142470e-01 8.97508125e-01 5.63660423e-01]] cellpar = Cell([[9.28092270275252, 7.421462742134864e-37, 4.573392088251525e-39], [1.093749622374457e-36, 9.280922702752559, -2.1090832224076185e-17], [1.6245849967595341e-37, -1.6330068288027088e-15, 7.971003102224216]]) forces = [[ 2.99697295e-09 2.99697295e-09 -6.81295817e-27] [-2.99697295e-09 -2.99697295e-09 6.80951941e-27] [ 2.99697295e-09 -2.99697295e-09 6.81138617e-27] [-2.99697295e-09 2.99697295e-09 -6.80981416e-27] [ 2.99697295e-09 -2.99697295e-09 6.80981416e-27] [-2.99697295e-09 2.99697295e-09 -6.81060016e-27] [ 2.99697295e-09 2.99697295e-09 -6.81020716e-27] [-2.99697295e-09 -2.99697295e-09 6.81060016e-27] [-3.91239651e-10 -3.91239651e-10 8.92233390e-28] [ 3.91239651e-10 3.91239651e-10 -8.87517381e-28] [-3.91239651e-10 3.91239651e-10 -8.82801371e-28] [ 3.91239651e-10 -3.91239651e-10 8.85945378e-28] [-3.91239651e-10 -3.91239651e-10 8.87517381e-28] [ 3.91239651e-10 3.91239651e-10 -8.81229368e-28] [-3.91239651e-10 3.91239651e-10 -8.85945378e-28] [ 3.91239651e-10 -3.91239651e-10 8.87517381e-28] [-3.78228610e-09 7.88723781e-10 -1.44092919e-09] [ 3.78228610e-09 -7.88723781e-10 -1.44092919e-09] [ 7.88723781e-10 3.78228610e-09 1.44092919e-09] [-7.88723781e-10 -3.78228610e-09 1.44092919e-09] [-3.78228610e-09 -7.88723781e-10 -1.44092919e-09] [ 3.78228610e-09 7.88723781e-10 -1.44092919e-09] [ 7.88723781e-10 -3.78228610e-09 1.44092919e-09] [-7.88723781e-10 3.78228610e-09 1.44092919e-09] [-3.78228610e-09 7.88723781e-10 -1.44092919e-09] [ 3.78228610e-09 -7.88723781e-10 -1.44092919e-09] [ 7.88723781e-10 3.78228610e-09 1.44092919e-09] [-7.88723781e-10 -3.78228610e-09 1.44092919e-09] [-3.78228610e-09 -7.88723781e-10 -1.44092919e-09] [ 3.78228610e-09 7.88723781e-10 -1.44092919e-09] [ 7.88723781e-10 -3.78228610e-09 1.44092919e-09] [-7.88723781e-10 3.78228610e-09 1.44092919e-09] [-2.55319311e-10 5.42736934e-09 -5.88875339e-09] [ 2.55319311e-10 -5.42736934e-09 -5.88875339e-09] [ 5.42736934e-09 2.55319311e-10 5.88875339e-09] [-5.42736934e-09 -2.55319311e-10 5.88875339e-09] [-2.55319311e-10 -5.42736934e-09 -5.88875339e-09] [ 2.55319311e-10 5.42736934e-09 -5.88875339e-09] [ 5.42736934e-09 -2.55319311e-10 5.88875339e-09] [-5.42736934e-09 2.55319311e-10 5.88875339e-09] [-2.55319311e-10 5.42736934e-09 -5.88875339e-09] [ 2.55319311e-10 -5.42736934e-09 -5.88875339e-09] [ 5.42736934e-09 2.55319311e-10 5.88875339e-09] [-5.42736934e-09 -2.55319311e-10 5.88875339e-09] [-2.55319311e-10 -5.42736934e-09 -5.88875339e-09] [ 2.55319311e-10 5.42736934e-09 -5.88875339e-09] [ 5.42736934e-09 -2.55319311e-10 5.88875339e-09] [-5.42736934e-09 2.55319311e-10 5.88875339e-09]] stress = [-1.02653152e-10 -1.02653152e-10 1.68136897e-10 -2.09217902e-26 4.61995474e-48 -3.77893123e-64] energy per atom = -9.058052142526387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0