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 20:00:38 -130.743198 39.882103 BFGS: 1 20:00:38 -129.137063 37.762991 BFGS: 2 20:00:39 -127.567367 35.771223 BFGS: 3 20:00:39 -126.025755 33.898258 BFGS: 4 20:00:39 -124.497710 33.098324 BFGS: 5 20:00:39 -122.984137 31.366412 BFGS: 6 20:00:39 -121.493995 29.739771 BFGS: 7 20:00:39 -120.019368 28.212094 BFGS: 8 20:00:40 -118.568454 26.775284 BFGS: 9 20:00:40 -117.138684 25.427040 BFGS: 10 20:00:40 -115.731309 24.155967 BFGS: 11 20:00:40 -114.355884 22.956541 BFGS: 12 20:00:40 -112.999150 21.829370 BFGS: 13 20:00:41 -111.667186 20.766451 BFGS: 14 20:00:41 -110.357031 19.765161 BFGS: 15 20:00:41 -109.060697 18.825391 BFGS: 16 20:00:41 -107.790053 17.936330 BFGS: 17 20:00:41 -106.546529 17.096583 BFGS: 18 20:00:41 -105.319728 16.305166 BFGS: 19 20:00:42 -104.112020 15.051726 BFGS: 20 20:00:42 -102.935996 14.350779 BFGS: 21 20:00:42 -101.781782 13.688553 BFGS: 22 20:00:42 -100.643958 13.065581 BFGS: 23 20:00:42 -99.514474 12.766950 BFGS: 24 20:00:42 -98.425991 11.920548 BFGS: 25 20:00:43 -97.358851 11.389752 BFGS: 26 20:00:43 -96.312280 10.789923 BFGS: 27 20:00:43 -95.286170 10.314813 BFGS: 28 20:00:43 -94.280051 10.172408 BFGS: 29 20:00:43 -93.293228 9.741323 BFGS: 30 20:00:44 -92.320202 9.333258 BFGS: 31 20:00:44 -91.369057 8.648386 BFGS: 32 20:00:44 -90.438508 8.282292 BFGS: 33 20:00:44 -89.527502 7.934252 BFGS: 34 20:00:44 -88.623323 7.608598 BFGS: 35 20:00:44 -87.748729 7.293428 BFGS: 36 20:00:44 -86.888517 6.993491 BFGS: 37 20:00:45 -86.047621 6.707616 BFGS: 38 20:00:45 -85.220369 6.436385 BFGS: 39 20:00:45 -84.406522 6.177123 BFGS: 40 20:00:45 -83.613721 5.929201 BFGS: 41 20:00:45 -82.830715 5.694792 BFGS: 42 20:00:45 -82.065683 5.470022 BFGS: 43 20:00:45 -81.318046 5.254091 BFGS: 44 20:00:45 -80.579147 5.048836 BFGS: 45 20:00:45 -79.854038 4.606581 BFGS: 46 20:00:46 -79.148203 4.420388 BFGS: 47 20:00:46 -78.455446 4.242334 BFGS: 48 20:00:46 -77.775433 4.071996 BFGS: 49 20:00:46 -77.107841 3.908978 BFGS: 50 20:00:46 -76.449704 3.754070 BFGS: 51 20:00:46 -75.806244 3.604546 BFGS: 52 20:00:46 -75.174294 3.461283 BFGS: 53 20:00:46 -74.553564 3.323969 BFGS: 54 20:00:46 -73.943755 3.192315 BFGS: 55 20:00:47 -73.344594 3.066045 BFGS: 56 20:00:47 -72.755833 2.944894 BFGS: 57 20:00:47 -72.177160 2.828626 BFGS: 58 20:00:47 -71.605655 2.717154 BFGS: 59 20:00:47 -71.046485 2.609940 BFGS: 60 20:00:47 -70.491283 2.508505 BFGS: 61 20:00:48 -69.950866 2.409476 BFGS: 62 20:00:48 -69.419347 2.314290 BFGS: 63 20:00:48 -68.896500 2.222773 BFGS: 64 20:00:48 -68.382114 2.134759 BFGS: 65 20:00:48 -67.875986 2.050091 BFGS: 66 20:00:48 -67.377957 2.073693 BFGS: 67 20:00:48 -66.887657 1.890203 BFGS: 68 20:00:49 -66.405101 1.814717 BFGS: 69 20:00:49 -65.930018 1.742029 BFGS: 70 20:00:49 -65.462241 1.672017 BFGS: 71 20:00:49 -65.001596 1.604568 BFGS: 72 20:00:49 -64.547889 1.539577 BFGS: 73 20:00:49 -64.100984 1.476937 BFGS: 74 20:00:49 -63.655443 1.236755 BFGS: 75 20:00:50 -63.222007 1.180110 BFGS: 76 20:00:50 -62.794899 1.125538 BFGS: 77 20:00:50 -62.373950 1.072960 BFGS: 78 20:00:50 -61.958958 1.135839 BFGS: 79 20:00:50 -61.549980 0.973456 BFGS: 80 20:00:50 -61.146756 0.926385 BFGS: 81 20:00:51 -60.743769 0.882436 BFGS: 82 20:00:51 -60.351762 1.006981 BFGS: 83 20:00:51 -59.959968 0.798187 BFGS: 84 20:00:51 -59.579072 0.757391 BFGS: 85 20:00:51 -59.203315 0.718038 BFGS: 86 20:00:51 -58.832443 0.841858 BFGS: 87 20:00:51 -58.466713 0.643445 BFGS: 88 20:00:51 -58.104489 0.608103 BFGS: 89 20:00:52 -57.742868 0.574747 BFGS: 90 20:00:52 -57.388767 0.541992 BFGS: 91 20:00:52 -57.041896 0.510192 BFGS: 92 20:00:52 -56.699444 0.479496 BFGS: 93 20:00:52 -56.361324 0.449862 BFGS: 94 20:00:52 -56.027447 0.421253 BFGS: 95 20:00:52 -55.697725 0.393630 BFGS: 96 20:00:52 -55.372081 0.366958 BFGS: 97 20:00:52 -55.050432 0.341204 BFGS: 98 20:00:52 -54.732705 0.316331 BFGS: 99 20:00:53 -54.418822 0.292311 BFGS: 100 20:00:53 -54.108712 0.269111 BFGS: 101 20:00:53 -53.802302 0.246704 BFGS: 102 20:00:53 -53.499517 0.225062 BFGS: 103 20:00:53 -53.197598 0.204934 BFGS: 104 20:00:53 -52.901989 0.184718 BFGS: 105 20:00:53 -52.609813 0.165188 BFGS: 106 20:00:53 -52.321003 0.146322 BFGS: 107 20:00:53 -52.035513 0.128094 BFGS: 108 20:00:53 -51.753281 0.110483 BFGS: 109 20:00:54 -51.474255 0.093467 BFGS: 110 20:00:54 -51.198380 0.077027 BFGS: 111 20:00:54 -50.925608 0.061143 BFGS: 112 20:00:54 -50.655893 0.045795 BFGS: 113 20:00:54 -50.389204 0.030966 BFGS: 114 20:00:54 -50.125524 0.016638 BFGS: 115 20:00:54 -49.875886 0.015345 BFGS: 116 20:00:54 -49.977250 0.008709 BFGS: 117 20:00:54 -49.938632 0.006657 BFGS: 118 20:00:55 -49.867236 0.015687 BFGS: 119 20:00:55 -49.918688 0.005583 BFGS: 120 20:00:55 -49.907524 0.004981 BFGS: 121 20:00:55 -49.864854 0.015651 BFGS: 122 20:00:55 -49.899467 0.004532 BFGS: 123 20:00:55 -49.894066 0.004321 BFGS: 124 20:00:55 -49.860501 0.015629 BFGS: 125 20:00:55 -49.888842 0.014385 BFGS: 126 20:00:56 -50.050329 0.013015 BFGS: 127 20:00:56 -49.962106 0.008012 BFGS: 128 20:00:56 -49.861834 0.005623 BFGS: 129 20:00:56 -49.860343 0.005659 BFGS: 130 20:00:56 -49.846473 0.015471 BFGS: 131 20:00:56 -49.858372 0.014605 BFGS: 132 20:00:56 -50.053281 0.010057 BFGS: 133 20:00:56 -49.960192 0.005831 BFGS: 134 20:00:56 -49.873807 0.002084 BFGS: 135 20:00:56 -49.868813 0.001849 BFGS: 136 20:00:57 -49.863005 0.000284 BFGS: 137 20:00:57 -49.864667 0.000036 BFGS: 138 20:00:57 -49.865071 0.000001 BFGS: 139 20:00:57 -49.865083 0.000000 BFGS: 140 20:00:57 -49.865083 0.000000 BFGS: 141 20:00:57 -49.865082 0.000000 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 ===============================================