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 18:31:42 -65.232073 24.7444 BFGS: 1 18:31:42 -70.314843 23.0431 BFGS: 2 18:31:42 -74.955864 20.7521 BFGS: 3 18:31:42 -80.331751 18.3015 BFGS: 4 18:31:42 -86.060468 16.0281 BFGS: 5 18:31:42 -90.878272 14.0463 BFGS: 6 18:31:42 -95.095677 12.1904 BFGS: 7 18:31:42 -98.853187 10.4083 BFGS: 8 18:31:42 -102.215735 8.6767 BFGS: 9 18:31:42 -105.210331 6.9877 BFGS: 10 18:31:42 -107.842955 5.3518 BFGS: 11 18:31:42 -110.103554 4.0577 BFGS: 12 18:31:42 -111.967156 3.3107 BFGS: 13 18:31:42 -113.418617 3.2346 BFGS: 14 18:31:42 -114.461598 3.1485 BFGS: 15 18:31:42 -115.150159 3.0690 BFGS: 16 18:31:42 -115.599374 3.2311 BFGS: 17 18:31:42 -115.965534 3.9214 BFGS: 18 18:31:42 -116.353500 4.4953 BFGS: 19 18:31:42 -116.787933 5.0179 BFGS: 20 18:31:42 -117.243844 5.5110 BFGS: 21 18:31:42 -117.757813 5.9765 BFGS: 22 18:31:42 -118.366978 6.4108 BFGS: 23 18:31:42 -119.101408 6.8140 BFGS: 24 18:31:42 -119.982850 7.1877 BFGS: 25 18:31:42 -121.026569 7.5438 BFGS: 26 18:31:42 -122.241030 7.8602 BFGS: 27 18:31:42 -123.621451 8.1517 BFGS: 28 18:31:42 -125.156654 8.4176 BFGS: 29 18:31:42 -126.819124 8.6348 BFGS: 30 18:31:42 -128.560617 8.7989 BFGS: 31 18:31:43 -130.235910 8.8946 BFGS: 32 18:31:43 -131.705429 8.9128 BFGS: 33 18:31:43 -132.983650 8.8687 BFGS: 34 18:31:43 -134.107296 8.7628 BFGS: 35 18:31:43 -135.115588 8.5987 BFGS: 36 18:31:43 -136.034920 8.3737 BFGS: 37 18:31:43 -136.877080 8.0830 BFGS: 38 18:31:43 -137.642526 7.7246 BFGS: 39 18:31:43 -138.328794 7.3119 BFGS: 40 18:31:43 -138.944517 6.8428 BFGS: 41 18:31:43 -139.518776 6.3539 BFGS: 42 18:31:43 -140.101404 5.8649 BFGS: 43 18:31:43 -140.634487 5.5096 BFGS: 44 18:31:43 -141.174630 5.2499 BFGS: 45 18:31:43 -141.737339 5.0603 BFGS: 46 18:31:43 -142.321072 4.9984 BFGS: 47 18:31:43 -142.924354 5.4809 BFGS: 48 18:31:43 -143.544112 5.9106 BFGS: 49 18:31:43 -144.177560 6.3012 BFGS: 50 18:31:43 -144.822347 6.6621 BFGS: 51 18:31:43 -145.476554 6.9993 BFGS: 52 18:31:43 -146.138644 7.3171 BFGS: 53 18:31:43 -146.807388 7.6181 BFGS: 54 18:31:43 -147.481777 7.9038 BFGS: 55 18:31:43 -148.160944 8.1751 BFGS: 56 18:31:43 -148.844100 8.4325 BFGS: 57 18:31:43 -149.530480 8.6760 BFGS: 58 18:31:43 -150.219405 8.9091 BFGS: 59 18:31:43 -150.910576 9.1243 BFGS: 60 18:31:43 -151.602504 9.3248 BFGS: 61 18:31:43 -152.294227 9.5096 BFGS: 62 18:31:43 -152.984731 9.6778 BFGS: 63 18:31:43 -153.673531 9.8273 BFGS: 64 18:31:43 -154.359711 9.9585 BFGS: 65 18:31:43 -155.041272 10.0733 BFGS: 66 18:31:43 -155.716488 10.1660 BFGS: 67 18:31:43 -156.383929 10.2369 BFGS: 68 18:31:43 -157.041939 10.2840 BFGS: 69 18:31:43 -157.688812 10.3062 BFGS: 70 18:31:43 -158.323011 10.3060 BFGS: 71 18:31:43 -158.942543 10.2742 BFGS: 72 18:31:43 -159.544935 10.2061 BFGS: 73 18:31:43 -160.129626 10.1203 BFGS: 74 18:31:43 -160.693910 9.9995 BFGS: 75 18:31:43 -161.236545 9.8496 BFGS: 76 18:31:43 -161.756048 9.6683 BFGS: 77 18:31:43 -162.251450 9.4573 BFGS: 78 18:31:43 -162.722177 9.2179 BFGS: 79 18:31:43 -163.168255 8.9526 BFGS: 80 18:31:43 -163.590399 8.6653 BFGS: 81 18:31:43 -163.990118 8.3607 BFGS: 82 18:31:43 -164.370548 8.0436 BFGS: 83 18:31:43 -164.733990 7.7344 BFGS: 84 18:31:43 -165.084207 7.4173 BFGS: 85 18:31:43 -165.426748 7.1237 BFGS: 86 18:31:44 -165.764344 6.8470 BFGS: 87 18:31:44 -166.101205 6.5991 BFGS: 88 18:31:44 -166.440569 6.3834 BFGS: 89 18:31:44 -166.784665 6.2032 BFGS: 90 18:31:44 -167.131763 6.0548 BFGS: 91 18:31:44 -167.487131 5.9359 BFGS: 92 18:31:44 -167.856142 5.8432 BFGS: 93 18:31:44 -168.244306 5.7741 BFGS: 94 18:31:44 -168.657412 5.7297 BFGS: 95 18:31:44 -169.103034 5.7078 BFGS: 96 18:31:44 -169.585924 5.6967 BFGS: 97 18:31:44 -170.111713 5.7111 BFGS: 98 18:31:44 -170.687136 5.7365 BFGS: 99 18:31:44 -171.314387 5.7789 BFGS: 100 18:31:44 -171.996920 5.8369 BFGS: 101 18:31:44 -172.736984 5.9089 BFGS: 102 18:31:44 -173.535919 5.9931 BFGS: 103 18:31:44 -174.394706 6.0862 BFGS: 104 18:31:44 -175.310043 6.1878 BFGS: 105 18:31:44 -176.279209 6.2941 BFGS: 106 18:31:44 -177.299024 6.4034 BFGS: 107 18:31:44 -178.366311 6.5138 BFGS: 108 18:31:44 -179.482033 6.6254 BFGS: 109 18:31:44 -180.637721 6.7325 BFGS: 110 18:31:44 -181.833579 6.8418 BFGS: 111 18:31:44 -183.068853 6.9533 BFGS: 112 18:31:44 -184.342822 7.0639 BFGS: 113 18:31:44 -185.657086 7.1782 BFGS: 114 18:31:44 -187.013962 7.3001 BFGS: 115 18:31:44 -188.415937 7.4189 BFGS: 116 18:31:44 -189.863783 7.5502 BFGS: 117 18:31:44 -191.362338 7.6908 BFGS: 118 18:31:44 -192.913033 7.8452 BFGS: 119 18:31:44 -194.499930 8.0030 BFGS: 120 18:31:44 -196.128424 8.1698 BFGS: 121 18:31:44 -197.804501 8.3448 BFGS: 122 18:31:44 -199.534617 8.5267 BFGS: 123 18:31:44 -201.324261 8.7161 BFGS: 124 18:31:44 -203.179696 8.9130 BFGS: 125 18:31:44 -205.107319 9.1133 BFGS: 126 18:31:44 -207.110574 9.3151 BFGS: 127 18:31:45 -209.200067 9.5226 BFGS: 128 18:31:45 -211.374291 9.7321 BFGS: 129 18:31:45 -213.642216 9.9287 BFGS: 130 18:31:45 -216.003095 10.1170 BFGS: 131 18:31:45 -218.454677 10.2890 BFGS: 132 18:31:45 -220.999121 10.4406 BFGS: 133 18:31:45 -223.637465 10.5520 BFGS: 134 18:31:45 -226.340283 10.6075 BFGS: 135 18:31:45 -229.085645 10.6886 BFGS: 136 18:31:45 -231.836798 10.8648 BFGS: 137 18:31:45 -234.541210 10.9321 BFGS: 138 18:31:45 -237.134894 10.9319 BFGS: 139 18:31:45 -239.545182 10.9661 BFGS: 140 18:31:45 -241.716843 10.9403 BFGS: 141 18:31:45 -243.613182 10.8760 BFGS: 142 18:31:45 -245.226783 10.7401 BFGS: 143 18:31:45 -246.591548 10.5604 BFGS: 144 18:31:45 -247.753136 10.3472 BFGS: 145 18:31:45 -248.759971 10.1080 BFGS: 146 18:31:45 -249.653817 9.8480 BFGS: 147 18:31:45 -250.466462 9.5830 BFGS: 148 18:31:45 -251.220220 9.2867 BFGS: 149 18:31:45 -251.930712 8.9767 BFGS: 150 18:31:45 -252.609564 8.6640 BFGS: 151 18:31:45 -253.260027 8.3114 BFGS: 152 18:31:45 -253.888498 7.9478 BFGS: 153 18:31:45 -254.496511 7.5661 BFGS: 154 18:31:45 -255.086537 7.1395 BFGS: 155 18:31:45 -255.658312 6.6817 BFGS: 156 18:31:45 -256.211615 6.4105 BFGS: 157 18:31:45 -256.745542 6.2735 BFGS: 158 18:31:46 -257.259223 6.0893 BFGS: 159 18:31:46 -257.750791 5.8470 BFGS: 160 18:31:46 -258.216521 5.5462 BFGS: 161 18:31:46 -258.652242 5.1768 BFGS: 162 18:31:46 -259.053022 4.7282 BFGS: 163 18:31:46 -259.411177 4.1773 BFGS: 164 18:31:46 -259.716181 3.4857 BFGS: 165 18:31:46 -259.950087 2.5617 BFGS: 166 18:31:46 -260.066746 1.8233 BFGS: 167 18:31:46 -260.101354 1.7798 BFGS: 168 18:31:46 -260.191009 2.9502 BFGS: 169 18:31:46 -260.249286 3.7043 BFGS: 170 18:31:46 -260.302449 4.1341 BFGS: 171 18:31:46 -260.361847 4.2966 BFGS: 172 18:31:46 -260.430379 4.2535 BFGS: 173 18:31:46 -260.507225 4.0394 BFGS: 174 18:31:46 -260.590274 3.6837 BFGS: 175 18:31:46 -260.676875 3.1852 BFGS: 176 18:31:46 -260.762657 2.5581 BFGS: 177 18:31:46 -260.842043 1.7592 BFGS: 178 18:31:46 -260.904471 0.7361 BFGS: 179 18:31:46 -260.926576 0.4702 BFGS: 180 18:31:46 -260.930203 0.3567 BFGS: 181 18:31:46 -260.933675 0.2123 BFGS: 182 18:31:46 -260.934300 0.1507 BFGS: 183 18:31:46 -260.935180 0.0286 BFGS: 184 18:31:46 -260.935259 0.0073 BFGS: 185 18:31:46 -260.935264 0.0012 BFGS: 186 18:31:47 -260.935264 0.0001 BFGS: 187 18:31:47 -260.935264 0.0000 BFGS: 188 18:31:47 -260.935264 0.0000 BFGS: 189 18:31:47 -260.935264 0.0000 Minimization converged after 189 steps. Maximum force component: 1.2942034013886859e-08 eV/Angstrom Maximum stress component: 1.0519209652245434e-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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.74565807e-01 6.66666667e-01] [8.25434193e-01 8.25434193e-01 3.33333333e-01] [8.25434193e-01 5.69965364e-33 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([[4.994209506922812, 4.983974062136966e-17, -4.2877367375496475e-36], [-2.497104753461406, 4.325112304816952, -3.41669550702366e-36], [-7.152673733588924e-36, 5.223680768965386e-37, 5.51915642040218]]) forces = [[ 3.06088446e-09 3.05461129e-26 -2.62789671e-45] [-1.53044223e-09 2.65080370e-09 -5.80512897e-30] [-1.53044223e-09 -2.65080370e-09 4.72194386e-45] [-3.06088446e-09 -3.05279160e-26 4.35384673e-30] [ 1.53044223e-09 -2.65080370e-09 2.09404715e-45] [ 1.53044223e-09 2.65080370e-09 2.32205159e-29] [-1.10888966e-25 -4.21238033e-09 -8.16346262e-30] [ 3.64802838e-09 2.10619017e-09 5.80512897e-30] [-3.64802838e-09 2.10619017e-09 -1.45128224e-30] [ 6.27278126e-25 4.21238033e-09 -4.71666729e-30] [-3.64802838e-09 -2.10619017e-09 5.83979943e-45] [ 3.64802838e-09 -2.10619017e-09 4.35384673e-30] [ 1.46248614e-24 1.29420340e-08 2.32205159e-29] [-1.12081302e-08 -6.47101701e-09 1.79420843e-44] [ 1.12081302e-08 -6.47101701e-09 1.45128224e-29] [-2.19320325e-25 -1.29420340e-08 1.66388759e-44] [ 1.12081302e-08 6.47101701e-09 -2.90256449e-30] [-1.12081302e-08 6.47101701e-09 -5.80512897e-30]] stress = [ 1.02039294e-09 1.02039294e-09 1.05192097e-09 -1.76249977e-31 1.52636958e-31 -1.68807476e-25] energy per atom = -14.496403580988357 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0