element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:14:07 -130.743198 39.8821 BFGS: 1 17:14:07 -129.137063 37.7630 BFGS: 2 17:14:07 -127.567367 35.7712 BFGS: 3 17:14:07 -126.025755 33.8983 BFGS: 4 17:14:07 -124.497710 33.0983 BFGS: 5 17:14:07 -122.984137 31.3664 BFGS: 6 17:14:07 -121.493995 29.7398 BFGS: 7 17:14:07 -120.019368 28.2121 BFGS: 8 17:14:07 -118.568454 26.7753 BFGS: 9 17:14:07 -117.138684 25.4270 BFGS: 10 17:14:07 -115.731309 24.1560 BFGS: 11 17:14:07 -114.355884 22.9565 BFGS: 12 17:14:07 -112.999150 21.8294 BFGS: 13 17:14:07 -111.667186 20.7665 BFGS: 14 17:14:07 -110.357031 19.7652 BFGS: 15 17:14:07 -109.060697 18.8254 BFGS: 16 17:14:07 -107.790053 17.9363 BFGS: 17 17:14:07 -106.546529 17.0966 BFGS: 18 17:14:07 -105.319728 16.3052 BFGS: 19 17:14:07 -104.112020 15.0517 BFGS: 20 17:14:07 -102.935996 14.3508 BFGS: 21 17:14:07 -101.781782 13.6886 BFGS: 22 17:14:07 -100.643958 13.0656 BFGS: 23 17:14:07 -99.514474 12.7670 BFGS: 24 17:14:07 -98.425991 11.9205 BFGS: 25 17:14:07 -97.358851 11.3898 BFGS: 26 17:14:07 -96.312280 10.7899 BFGS: 27 17:14:07 -95.286170 10.3148 BFGS: 28 17:14:07 -94.280051 10.1724 BFGS: 29 17:14:07 -93.293228 9.7413 BFGS: 30 17:14:07 -92.320202 9.3333 BFGS: 31 17:14:07 -91.369057 8.6484 BFGS: 32 17:14:07 -90.438508 8.2823 BFGS: 33 17:14:07 -89.527502 7.9343 BFGS: 34 17:14:07 -88.623323 7.6086 BFGS: 35 17:14:07 -87.748729 7.2934 BFGS: 36 17:14:07 -86.888517 6.9935 BFGS: 37 17:14:07 -86.047621 6.7076 BFGS: 38 17:14:07 -85.220369 6.4364 BFGS: 39 17:14:07 -84.406522 6.1771 BFGS: 40 17:14:07 -83.613721 5.9292 BFGS: 41 17:14:08 -82.830715 5.6948 BFGS: 42 17:14:08 -82.065683 5.4700 BFGS: 43 17:14:08 -81.318046 5.2541 BFGS: 44 17:14:08 -80.579147 5.0488 BFGS: 45 17:14:08 -79.854038 4.6066 BFGS: 46 17:14:08 -79.148203 4.4204 BFGS: 47 17:14:08 -78.455446 4.2423 BFGS: 48 17:14:08 -77.775433 4.0720 BFGS: 49 17:14:08 -77.107841 3.9090 BFGS: 50 17:14:08 -76.449704 3.7541 BFGS: 51 17:14:08 -75.806244 3.6045 BFGS: 52 17:14:08 -75.174294 3.4613 BFGS: 53 17:14:08 -74.553564 3.3240 BFGS: 54 17:14:08 -73.943755 3.1923 BFGS: 55 17:14:08 -73.344594 3.0660 BFGS: 56 17:14:08 -72.755833 2.9449 BFGS: 57 17:14:08 -72.177160 2.8286 BFGS: 58 17:14:08 -71.605655 2.7172 BFGS: 59 17:14:08 -71.046485 2.6099 BFGS: 60 17:14:08 -70.491283 2.5085 BFGS: 61 17:14:08 -69.950866 2.4095 BFGS: 62 17:14:08 -69.419347 2.3143 BFGS: 63 17:14:08 -68.896500 2.2228 BFGS: 64 17:14:08 -68.382114 2.1348 BFGS: 65 17:14:08 -67.875986 2.0501 BFGS: 66 17:14:08 -67.377957 2.0737 BFGS: 67 17:14:08 -66.887657 1.8902 BFGS: 68 17:14:08 -66.405101 1.8147 BFGS: 69 17:14:08 -65.930018 1.7420 BFGS: 70 17:14:08 -65.462241 1.6720 BFGS: 71 17:14:08 -65.001596 1.6046 BFGS: 72 17:14:08 -64.547889 1.5396 BFGS: 73 17:14:08 -64.100984 1.4769 BFGS: 74 17:14:08 -63.655443 1.2368 BFGS: 75 17:14:08 -63.222007 1.1801 BFGS: 76 17:14:08 -62.794899 1.1255 BFGS: 77 17:14:08 -62.373950 1.0730 BFGS: 78 17:14:08 -61.958958 1.1358 BFGS: 79 17:14:08 -61.549980 0.9735 BFGS: 80 17:14:08 -61.146756 0.9264 BFGS: 81 17:14:08 -60.743769 0.8824 BFGS: 82 17:14:08 -60.351762 1.0070 BFGS: 83 17:14:08 -59.959968 0.7982 BFGS: 84 17:14:08 -59.579072 0.7574 BFGS: 85 17:14:08 -59.203315 0.7180 BFGS: 86 17:14:08 -58.832443 0.8419 BFGS: 87 17:14:08 -58.466713 0.6434 BFGS: 88 17:14:08 -58.104489 0.6081 BFGS: 89 17:14:08 -57.742868 0.5747 BFGS: 90 17:14:08 -57.388767 0.5420 BFGS: 91 17:14:08 -57.041896 0.5102 BFGS: 92 17:14:08 -56.699444 0.4795 BFGS: 93 17:14:08 -56.361324 0.4499 BFGS: 94 17:14:08 -56.027447 0.4213 BFGS: 95 17:14:08 -55.697725 0.3936 BFGS: 96 17:14:08 -55.372081 0.3670 BFGS: 97 17:14:08 -55.050432 0.3412 BFGS: 98 17:14:08 -54.732705 0.3163 BFGS: 99 17:14:08 -54.418822 0.2923 BFGS: 100 17:14:08 -54.108712 0.2691 BFGS: 101 17:14:08 -53.802302 0.2467 BFGS: 102 17:14:08 -53.499517 0.2251 BFGS: 103 17:14:08 -53.197598 0.2049 BFGS: 104 17:14:08 -52.901989 0.1847 BFGS: 105 17:14:08 -52.609813 0.1652 BFGS: 106 17:14:08 -52.321003 0.1463 BFGS: 107 17:14:08 -52.035513 0.1281 BFGS: 108 17:14:08 -51.753281 0.1105 BFGS: 109 17:14:08 -51.474255 0.0935 BFGS: 110 17:14:08 -51.198380 0.0770 BFGS: 111 17:14:08 -50.925608 0.0611 BFGS: 112 17:14:08 -50.655893 0.0458 BFGS: 113 17:14:08 -50.389204 0.0310 BFGS: 114 17:14:08 -50.125524 0.0166 BFGS: 115 17:14:08 -49.875886 0.0153 BFGS: 116 17:14:08 -49.977250 0.0087 BFGS: 117 17:14:08 -49.938632 0.0067 BFGS: 118 17:14:08 -49.867236 0.0157 BFGS: 119 17:14:08 -49.918688 0.0056 BFGS: 120 17:14:08 -49.907524 0.0050 BFGS: 121 17:14:08 -49.864854 0.0157 BFGS: 122 17:14:08 -49.899467 0.0045 BFGS: 123 17:14:08 -49.894066 0.0043 BFGS: 124 17:14:08 -49.860501 0.0156 BFGS: 125 17:14:08 -49.888842 0.0144 BFGS: 126 17:14:08 -50.050329 0.0130 BFGS: 127 17:14:08 -49.962106 0.0080 BFGS: 128 17:14:08 -49.861834 0.0056 BFGS: 129 17:14:08 -49.860343 0.0057 BFGS: 130 17:14:08 -49.846473 0.0155 BFGS: 131 17:14:08 -49.858372 0.0146 BFGS: 132 17:14:08 -50.053281 0.0101 BFGS: 133 17:14:08 -49.960192 0.0058 BFGS: 134 17:14:08 -49.873807 0.0021 BFGS: 135 17:14:08 -49.868813 0.0018 BFGS: 136 17:14:08 -49.863005 0.0003 BFGS: 137 17:14:08 -49.864667 0.0000 BFGS: 138 17:14:08 -49.865071 0.0000 BFGS: 139 17:14:08 -49.865083 0.0000 BFGS: 140 17:14:08 -49.865083 0.0000 BFGS: 141 17:14:08 -49.865082 0.0000 Minimization converged after 141 steps. Maximum force component: 1.3122134651281811e-31 eV/Angstrom Maximum stress component: 1.0571718823641065e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.62563816e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.09380451e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 4.09212655e-32 7.50000000e-01]] cellpar = Cell([[11.747244573641645, -1.720130219776783e-35, -1.9798559879305694e-35], [7.171332398941878e-35, 11.747244573641646, -7.706322575447537e-17], [6.358537065182747e-53, -4.2492974085033444e-17, 6.401733631343429]]) forces = [[ 9.95472284e-32 6.78731103e-32 -1.23292905e-33] [ 5.42984882e-32 -4.52487402e-33 -1.84939357e-33] [ 6.35328255e-67 1.04072102e-31 -6.16464525e-34] [-8.14477323e-32 -1.31221347e-31 -9.24696787e-34]] stress = [-1.05717188e-10 -1.05717188e-10 -2.25478529e-11 -1.73577806e-27 9.83528313e-64 5.44474036e-62] energy per atom = -12.466270592063866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0