element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_179_ab_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.31606908 0. 0. ] [0.61199005 0.2239801 0.75 ] [0.23298748 0.46597496 0.75 ]] spacegroup = 179 cell = [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]] ========================================= Step Time Energy fmax BFGS: 0 17:31:16 -65.232073 24.744370 BFGS: 1 17:31:16 -70.314843 23.043123 BFGS: 2 17:31:16 -74.955864 20.752142 BFGS: 3 17:31:16 -80.331751 18.301545 BFGS: 4 17:31:16 -86.060468 16.028142 BFGS: 5 17:31:16 -90.878272 14.046257 BFGS: 6 17:31:16 -95.095677 12.190435 BFGS: 7 17:31:16 -98.853187 10.408324 BFGS: 8 17:31:17 -102.215735 8.676684 BFGS: 9 17:31:17 -105.210331 6.987687 BFGS: 10 17:31:17 -107.842955 5.351756 BFGS: 11 17:31:17 -110.103554 4.057664 BFGS: 12 17:31:17 -111.967156 3.310736 BFGS: 13 17:31:17 -113.418617 3.234590 BFGS: 14 17:31:17 -114.461598 3.148458 BFGS: 15 17:31:17 -115.150159 3.069015 BFGS: 16 17:31:18 -115.599374 3.231144 BFGS: 17 17:31:18 -115.965534 3.921430 BFGS: 18 17:31:18 -116.353500 4.495301 BFGS: 19 17:31:18 -116.787933 5.017939 BFGS: 20 17:31:18 -117.243844 5.511002 BFGS: 21 17:31:18 -117.757813 5.976521 BFGS: 22 17:31:18 -118.366978 6.410789 BFGS: 23 17:31:18 -119.101408 6.814000 BFGS: 24 17:31:18 -119.982850 7.187722 BFGS: 25 17:31:18 -121.026569 7.543783 BFGS: 26 17:31:18 -122.241030 7.860161 BFGS: 27 17:31:18 -123.621451 8.151710 BFGS: 28 17:31:18 -125.156654 8.417606 BFGS: 29 17:31:18 -126.819124 8.634827 BFGS: 30 17:31:18 -128.560617 8.798925 BFGS: 31 17:31:18 -130.235910 8.894562 BFGS: 32 17:31:18 -131.705429 8.912757 BFGS: 33 17:31:18 -132.983650 8.868730 BFGS: 34 17:31:18 -134.107296 8.762782 BFGS: 35 17:31:18 -135.115588 8.598741 BFGS: 36 17:31:18 -136.034920 8.373661 BFGS: 37 17:31:18 -136.877080 8.083013 BFGS: 38 17:31:18 -137.642526 7.724622 BFGS: 39 17:31:18 -138.328794 7.311933 BFGS: 40 17:31:18 -138.944517 6.842768 BFGS: 41 17:31:18 -139.518776 6.353888 BFGS: 42 17:31:18 -140.101404 5.864887 BFGS: 43 17:31:19 -140.634487 5.509578 BFGS: 44 17:31:19 -141.174630 5.249939 BFGS: 45 17:31:19 -141.737339 5.060301 BFGS: 46 17:31:19 -142.321072 4.998404 BFGS: 47 17:31:19 -142.924354 5.480910 BFGS: 48 17:31:19 -143.544112 5.910564 BFGS: 49 17:31:19 -144.177560 6.301196 BFGS: 50 17:31:19 -144.822347 6.662050 BFGS: 51 17:31:19 -145.476554 6.999328 BFGS: 52 17:31:19 -146.138644 7.317124 BFGS: 53 17:31:19 -146.807388 7.618066 BFGS: 54 17:31:19 -147.481777 7.903760 BFGS: 55 17:31:19 -148.160944 8.175105 BFGS: 56 17:31:19 -148.844100 8.432513 BFGS: 57 17:31:19 -149.530480 8.676045 BFGS: 58 17:31:19 -150.219405 8.909116 BFGS: 59 17:31:19 -150.910576 9.124310 BFGS: 60 17:31:19 -151.602504 9.324806 BFGS: 61 17:31:19 -152.294227 9.509555 BFGS: 62 17:31:19 -152.984731 9.677816 BFGS: 63 17:31:19 -153.673531 9.827310 BFGS: 64 17:31:19 -154.359711 9.958507 BFGS: 65 17:31:20 -155.041272 10.073273 BFGS: 66 17:31:20 -155.716488 10.166014 BFGS: 67 17:31:20 -156.383929 10.236853 BFGS: 68 17:31:20 -157.041939 10.283978 BFGS: 69 17:31:20 -157.688812 10.306184 BFGS: 70 17:31:20 -158.323011 10.305969 BFGS: 71 17:31:20 -158.942543 10.274167 BFGS: 72 17:31:20 -159.544935 10.206138 BFGS: 73 17:31:20 -160.129626 10.120256 BFGS: 74 17:31:20 -160.693910 9.999494 BFGS: 75 17:31:21 -161.236545 9.849572 BFGS: 76 17:31:21 -161.756048 9.668304 BFGS: 77 17:31:21 -162.251450 9.457327 BFGS: 78 17:31:21 -162.722177 9.217879 BFGS: 79 17:31:21 -163.168255 8.952643 BFGS: 80 17:31:21 -163.590399 8.665269 BFGS: 81 17:31:21 -163.990118 8.360732 BFGS: 82 17:31:21 -164.370548 8.043577 BFGS: 83 17:31:21 -164.733990 7.734435 BFGS: 84 17:31:22 -165.084207 7.417286 BFGS: 85 17:31:22 -165.426748 7.123653 BFGS: 86 17:31:22 -165.764344 6.846981 BFGS: 87 17:31:22 -166.101205 6.599096 BFGS: 88 17:31:22 -166.440569 6.383440 BFGS: 89 17:31:23 -166.784665 6.203168 BFGS: 90 17:31:23 -167.131763 6.054773 BFGS: 91 17:31:23 -167.487131 5.935907 BFGS: 92 17:31:23 -167.856142 5.843185 BFGS: 93 17:31:23 -168.244306 5.774072 BFGS: 94 17:31:23 -168.657412 5.729668 BFGS: 95 17:31:24 -169.103034 5.707794 BFGS: 96 17:31:24 -169.585924 5.696705 BFGS: 97 17:31:24 -170.111713 5.711097 BFGS: 98 17:31:24 -170.687136 5.736486 BFGS: 99 17:31:25 -171.314387 5.778866 BFGS: 100 17:31:25 -171.996920 5.836853 BFGS: 101 17:31:25 -172.736984 5.908908 BFGS: 102 17:31:25 -173.535919 5.993052 BFGS: 103 17:31:26 -174.394706 6.086220 BFGS: 104 17:31:26 -175.310043 6.187754 BFGS: 105 17:31:26 -176.279209 6.294135 BFGS: 106 17:31:26 -177.299024 6.403406 BFGS: 107 17:31:27 -178.366311 6.513845 BFGS: 108 17:31:27 -179.482033 6.625380 BFGS: 109 17:31:27 -180.637721 6.732455 BFGS: 110 17:31:27 -181.833579 6.841850 BFGS: 111 17:31:27 -183.068853 6.953313 BFGS: 112 17:31:27 -184.342822 7.063889 BFGS: 113 17:31:28 -185.657086 7.178151 BFGS: 114 17:31:28 -187.013962 7.300118 BFGS: 115 17:31:28 -188.415937 7.418950 BFGS: 116 17:31:28 -189.863783 7.550230 BFGS: 117 17:31:28 -191.362338 7.690843 BFGS: 118 17:31:29 -192.913033 7.845239 BFGS: 119 17:31:29 -194.499930 8.002986 BFGS: 120 17:31:29 -196.128424 8.169815 BFGS: 121 17:31:29 -197.804501 8.344783 BFGS: 122 17:31:29 -199.534617 8.526668 BFGS: 123 17:31:30 -201.324261 8.716081 BFGS: 124 17:31:30 -203.179696 8.913020 BFGS: 125 17:31:30 -205.107319 9.113290 BFGS: 126 17:31:30 -207.110574 9.315140 BFGS: 127 17:31:30 -209.200067 9.522620 BFGS: 128 17:31:31 -211.374291 9.732053 BFGS: 129 17:31:31 -213.642216 9.928708 BFGS: 130 17:31:31 -216.003095 10.117039 BFGS: 131 17:31:31 -218.454677 10.289034 BFGS: 132 17:31:31 -220.999121 10.440637 BFGS: 133 17:31:31 -223.637465 10.551991 BFGS: 134 17:31:32 -226.340283 10.607456 BFGS: 135 17:31:32 -229.085645 10.688582 BFGS: 136 17:31:32 -231.836798 10.864755 BFGS: 137 17:31:32 -234.541210 10.932123 BFGS: 138 17:31:32 -237.134894 10.931854 BFGS: 139 17:31:32 -239.545182 10.966116 BFGS: 140 17:31:32 -241.716843 10.940335 BFGS: 141 17:31:32 -243.613182 10.876003 BFGS: 142 17:31:32 -245.226783 10.740090 BFGS: 143 17:31:33 -246.591548 10.560395 BFGS: 144 17:31:33 -247.753136 10.347160 BFGS: 145 17:31:33 -248.759971 10.107995 BFGS: 146 17:31:33 -249.653817 9.847984 BFGS: 147 17:31:33 -250.466462 9.583042 BFGS: 148 17:31:33 -251.220220 9.286715 BFGS: 149 17:31:33 -251.930712 8.976728 BFGS: 150 17:31:34 -252.609564 8.663957 BFGS: 151 17:31:34 -253.260027 8.311415 BFGS: 152 17:31:34 -253.888498 7.947767 BFGS: 153 17:31:34 -254.496511 7.566098 BFGS: 154 17:31:34 -255.086537 7.139477 BFGS: 155 17:31:34 -255.658312 6.681736 BFGS: 156 17:31:35 -256.211615 6.410523 BFGS: 157 17:31:35 -256.745542 6.273451 BFGS: 158 17:31:35 -257.259223 6.089315 BFGS: 159 17:31:35 -257.750791 5.846960 BFGS: 160 17:31:36 -258.216521 5.546172 BFGS: 161 17:31:36 -258.652242 5.176758 BFGS: 162 17:31:36 -259.053022 4.728233 BFGS: 163 17:31:36 -259.411177 4.177330 BFGS: 164 17:31:37 -259.716181 3.485708 BFGS: 165 17:31:37 -259.950087 2.561672 BFGS: 166 17:31:37 -260.066746 1.823267 BFGS: 167 17:31:37 -260.101354 1.779819 BFGS: 168 17:31:37 -260.191009 2.950232 BFGS: 169 17:31:38 -260.249286 3.704306 BFGS: 170 17:31:38 -260.302449 4.134092 BFGS: 171 17:31:38 -260.361847 4.296552 BFGS: 172 17:31:38 -260.430379 4.253485 BFGS: 173 17:31:38 -260.507225 4.039446 BFGS: 174 17:31:38 -260.590274 3.683719 BFGS: 175 17:31:38 -260.676875 3.185206 BFGS: 176 17:31:38 -260.762657 2.558104 BFGS: 177 17:31:38 -260.842043 1.759189 BFGS: 178 17:31:38 -260.904471 0.736101 BFGS: 179 17:31:38 -260.926576 0.470171 BFGS: 180 17:31:38 -260.930203 0.356662 BFGS: 181 17:31:38 -260.933675 0.212269 BFGS: 182 17:31:38 -260.934300 0.150682 BFGS: 183 17:31:38 -260.935180 0.028603 BFGS: 184 17:31:38 -260.935259 0.007314 BFGS: 185 17:31:38 -260.935264 0.001191 BFGS: 186 17:31:38 -260.935264 0.000139 BFGS: 187 17:31:38 -260.935264 0.000030 BFGS: 188 17:31:38 -260.935264 0.000000 BFGS: 189 17:31:38 -260.935264 0.000000 Minimization converged after 189 steps. Maximum force component: 1.294193433838227e-08 eV/Angstrom Maximum stress component: 1.0519196598235288e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.74565807e-01 3.20608914e-33 0.00000000e+00] [1.00000000e+00 1.74565807e-01 6.66666667e-01] [8.25434193e-01 8.25434193e-01 3.33333333e-01] [8.25434193e-01 5.98460722e-32 5.00000000e-01] [1.00000000e+00 8.25434193e-01 1.66666667e-01] [1.74565807e-01 1.74565807e-01 8.33333333e-01] [4.69817872e-01 9.39635744e-01 7.50000000e-01] [6.03642555e-02 5.30182128e-01 4.16666667e-01] [4.69817872e-01 5.30182128e-01 8.33333333e-02] [5.30182128e-01 6.03642555e-02 2.50000000e-01] [9.39635744e-01 4.69817872e-01 9.16666667e-01] [5.30182128e-01 4.69817872e-01 5.83333333e-01] [2.69680722e-01 5.39361443e-01 7.50000000e-01] [4.60638557e-01 7.30319278e-01 4.16666667e-01] [2.69680722e-01 7.30319278e-01 8.33333333e-02] [7.30319278e-01 4.60638557e-01 2.50000000e-01] [5.39361443e-01 2.69680722e-01 9.16666667e-01] [7.30319278e-01 2.69680722e-01 5.83333333e-01]] cellpar = Cell([[4.994209506922816, -7.430588540414984e-17, -2.0374306422684596e-36], [-2.497104753461408, 4.3251123048169475, 2.721145937394811e-36], [-1.1639403077372184e-36, 8.002141876282636e-36, 5.51915642040218]]) forces = [[ 3.06099827e-09 -4.55791741e-26 2.32205159e-29] [-1.53049914e-09 2.65090226e-09 1.66781610e-45] [-1.53049914e-09 -2.65090226e-09 5.80512897e-30] [-3.06099827e-09 4.55427804e-26 1.24876052e-45] [ 1.53049914e-09 -2.65090226e-09 -1.16102579e-29] [ 1.53049914e-09 2.65090226e-09 4.19055575e-46] [-4.58819426e-26 -4.21228601e-09 -8.70769346e-30] [ 3.64794669e-09 2.10614300e-09 -1.16102579e-29] [-3.64794669e-09 2.10614300e-09 -1.16102579e-29] [ 5.62271102e-25 4.21228601e-09 6.53077009e-30] [-3.64794669e-09 -2.10614300e-09 6.59200942e-46] [ 3.64794669e-09 -2.10614300e-09 5.80512897e-30] [ 6.61114550e-25 1.29419343e-08 -5.22461608e-29] [-1.12080439e-08 -6.47096717e-09 -2.32205159e-29] [ 1.12080439e-08 -6.47096717e-09 -7.11948977e-45] [-6.61114550e-25 -1.29419343e-08 2.32205159e-29] [ 1.12080439e-08 6.47096717e-09 -2.02534569e-45] [-1.12080439e-08 6.47096717e-09 -1.16102579e-29]] stress = [ 1.02039163e-09 1.02039163e-09 1.05191966e-09 8.81249887e-32 -1.52636958e-31 3.54168899e-25] energy per atom = -14.496403580988348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0