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 12:09:28 -428.331390 0.815977 BFGS: 1 12:09:28 -428.475962 0.501692 BFGS: 2 12:09:29 -428.582305 0.283629 BFGS: 3 12:09:30 -428.587668 0.263823 BFGS: 4 12:09:30 -428.599242 0.212649 BFGS: 5 12:09:31 -428.608758 0.196429 BFGS: 6 12:09:31 -428.626419 0.184610 BFGS: 7 12:09:31 -428.637155 0.148510 BFGS: 8 12:09:32 -428.644494 0.158959 BFGS: 9 12:09:32 -428.652412 0.148698 BFGS: 10 12:09:33 -428.663601 0.177429 BFGS: 11 12:09:33 -428.673292 0.148547 BFGS: 12 12:09:33 -428.677222 0.053388 BFGS: 13 12:09:34 -428.677707 0.010168 BFGS: 14 12:09:34 -428.677756 0.008456 BFGS: 15 12:09:35 -428.677810 0.008739 BFGS: 16 12:09:35 -428.677958 0.015798 BFGS: 17 12:09:35 -428.678286 0.030015 BFGS: 18 12:09:36 -428.679181 0.063796 BFGS: 19 12:09:36 -428.682700 0.177955 BFGS: 20 12:09:36 -428.687346 0.360782 BFGS: 21 12:09:37 -428.696982 0.492428 BFGS: 22 12:09:37 -428.711963 0.627219 BFGS: 23 12:09:38 -428.733294 0.730392 BFGS: 24 12:09:38 -428.759771 0.804489 BFGS: 25 12:09:38 -428.791188 0.860107 BFGS: 26 12:09:39 -428.827127 0.903982 BFGS: 27 12:09:39 -428.866023 0.938960 BFGS: 28 12:09:39 -428.907811 0.966591 BFGS: 29 12:09:40 -428.952387 0.987571 BFGS: 30 12:09:40 -428.999721 1.016192 BFGS: 31 12:09:40 -429.050244 1.069091 BFGS: 32 12:09:41 -429.102990 1.119692 BFGS: 33 12:09:41 -429.159703 1.167164 BFGS: 34 12:09:41 -429.220342 1.211346 BFGS: 35 12:09:42 -429.285757 1.251735 BFGS: 36 12:09:42 -429.354877 1.288339 BFGS: 37 12:09:42 -429.426717 1.321774 BFGS: 38 12:09:43 -429.500352 1.352643 BFGS: 39 12:09:43 -429.575907 1.380698 BFGS: 40 12:09:43 -429.653898 1.405690 BFGS: 41 12:09:44 -429.733804 1.428086 BFGS: 42 12:09:44 -429.815349 1.448336 BFGS: 43 12:09:44 -429.898404 1.466644 BFGS: 44 12:09:44 -429.984176 1.482381 BFGS: 45 12:09:45 -430.072463 1.495457 BFGS: 46 12:09:45 -430.161960 1.506445 BFGS: 47 12:09:45 -430.252178 1.515831 BFGS: 48 12:09:46 -430.343907 1.523288 BFGS: 49 12:09:46 -430.437373 1.528614 BFGS: 50 12:09:46 -430.535355 1.529815 BFGS: 51 12:09:46 -430.634860 1.528670 BFGS: 52 12:09:47 -430.737309 1.524294 BFGS: 53 12:09:47 -430.841401 1.517357 BFGS: 54 12:09:47 -430.946146 1.508402 BFGS: 55 12:09:48 -431.051233 1.497590 BFGS: 56 12:09:48 -431.156492 1.485112 BFGS: 57 12:09:49 -431.261328 1.471536 BFGS: 58 12:09:49 -431.366495 1.456137 BFGS: 59 12:09:49 -431.471651 1.439104 BFGS: 60 12:09:50 -431.575846 1.421161 BFGS: 61 12:09:50 -431.679262 1.402146 BFGS: 62 12:09:50 -431.782280 1.381959 BFGS: 63 12:09:51 -431.884330 1.361072 BFGS: 64 12:09:51 -431.985070 1.339543 BFGS: 65 12:09:51 -432.084240 1.317785 BFGS: 66 12:09:52 -432.182571 1.295264 BFGS: 67 12:09:52 -432.278961 1.272748 BFGS: 68 12:09:52 -432.375881 1.247976 BFGS: 69 12:09:53 -432.471711 1.222350 BFGS: 70 12:09:53 -432.565724 1.196695 BFGS: 71 12:09:53 -432.657627 1.171313 BFGS: 72 12:09:54 -432.748207 1.145385 BFGS: 73 12:09:54 -432.837722 1.118611 BFGS: 74 12:09:54 -432.925799 1.091307 BFGS: 75 12:09:55 -433.012355 1.063533 BFGS: 76 12:09:55 -433.097313 1.035337 BFGS: 77 12:09:55 -433.180615 1.006756 BFGS: 78 12:09:55 -433.262204 0.977913 BFGS: 79 12:09:56 -433.342585 0.947838 BFGS: 80 12:09:56 -433.421558 0.916678 BFGS: 81 12:09:56 -433.498882 0.884703 BFGS: 82 12:09:57 -433.574871 0.851298 BFGS: 83 12:09:57 -433.650912 0.814087 BFGS: 84 12:09:57 -433.725122 0.775179 BFGS: 85 12:09:57 -433.796739 0.735599 BFGS: 86 12:09:58 -433.865693 0.695299 BFGS: 87 12:09:58 -433.932443 0.653134 BFGS: 88 12:09:58 -433.995457 0.612040 BFGS: 89 12:09:59 -434.053724 0.574184 BFGS: 90 12:09:59 -434.108684 0.535914 BFGS: 91 12:10:00 -434.160388 0.496717 BFGS: 92 12:10:00 -434.208752 0.464979 BFGS: 93 12:10:00 -434.253414 0.446207 BFGS: 94 12:10:01 -434.294757 0.425534 BFGS: 95 12:10:01 -434.333095 0.403834 BFGS: 96 12:10:01 -434.368045 0.382087 BFGS: 97 12:10:02 -434.399264 0.360842 BFGS: 98 12:10:02 -434.427069 0.339356 BFGS: 99 12:10:03 -434.451474 0.316061 BFGS: 100 12:10:03 -434.473029 0.291535 BFGS: 101 12:10:03 -434.491298 0.297521 BFGS: 102 12:10:03 -434.506354 0.321191 BFGS: 103 12:10:04 -434.518604 0.344778 BFGS: 104 12:10:04 -434.528293 0.367197 BFGS: 105 12:10:04 -434.536332 0.387261 BFGS: 106 12:10:05 -434.544220 0.404006 BFGS: 107 12:10:05 -434.553951 0.415651 BFGS: 108 12:10:05 -434.566190 0.421569 BFGS: 109 12:10:05 -434.581477 0.420868 BFGS: 110 12:10:06 -434.599771 0.413185 BFGS: 111 12:10:06 -434.621169 0.398141 BFGS: 112 12:10:06 -434.641836 0.378591 BFGS: 113 12:10:06 -434.660636 0.356843 BFGS: 114 12:10:07 -434.678012 0.333394 BFGS: 115 12:10:07 -434.694218 0.308786 BFGS: 116 12:10:07 -434.709245 0.283453 BFGS: 117 12:10:07 -434.723074 0.257391 BFGS: 118 12:10:07 -434.735694 0.230469 BFGS: 119 12:10:07 -434.747083 0.202770 BFGS: 120 12:10:08 -434.757186 0.174340 BFGS: 121 12:10:08 -434.765937 0.144926 BFGS: 122 12:10:08 -434.773250 0.113951 BFGS: 123 12:10:08 -434.779078 0.083085 BFGS: 124 12:10:08 -434.783207 0.064358 BFGS: 125 12:10:09 -434.785626 0.043114 BFGS: 126 12:10:09 -434.786230 0.023502 BFGS: 127 12:10:09 -434.786330 0.016748 BFGS: 128 12:10:09 -434.786486 0.002500 BFGS: 129 12:10:09 -434.786497 0.001463 BFGS: 130 12:10:10 -434.786501 0.000836 BFGS: 131 12:10:10 -434.786502 0.000432 BFGS: 132 12:10:10 -434.786503 0.000261 BFGS: 133 12:10:10 -434.786503 0.000149 BFGS: 134 12:10:10 -434.786503 0.000133 BFGS: 135 12:10:11 -434.786503 0.000088 BFGS: 136 12:10:11 -434.786503 0.000042 BFGS: 137 12:10:11 -434.786503 0.000032 BFGS: 138 12:10:11 -434.786503 0.000012 BFGS: 139 12:10:11 -434.786503 0.000003 BFGS: 140 12:10:12 -434.786503 0.000001 BFGS: 141 12:10:12 -434.786503 0.000000 BFGS: 142 12:10:12 -434.786503 0.000000 BFGS: 143 12:10:12 -434.786503 0.000000 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