element(s): ['Al', 'O'] AFLOW prototype label: A2B3_oP20_60_d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0891', '0.68373983', '0.70309348', '0.95034198', '0.8903722', '0.24783707', '0.030580298', '0.15406758', '0.39315918', '0.10216084'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O', 'O'] representative atom coordinates = [[0.8903722 0.24783707 0.0305803 ] [0. 0.95034198 0.25 ] [0.15406758 0.39315918 0.10216084]] spacegroup = 60 cell = [[7.0891, 0, 0], [0, 4.8471, 0], [0, 0, 4.9843]] ========================================= Step Time Energy fmax BFGS: 0 16:41:58 -264.921557 15.2518 BFGS: 1 16:41:58 -269.124914 15.5385 BFGS: 2 16:41:58 -271.651855 15.4653 BFGS: 3 16:41:58 -273.873560 15.3431 BFGS: 4 16:41:58 -275.968289 15.1982 BFGS: 5 16:41:58 -277.991179 15.0298 BFGS: 6 16:41:58 -279.968891 14.8471 BFGS: 7 16:41:58 -281.912673 14.6448 BFGS: 8 16:41:58 -283.829120 14.4355 BFGS: 9 16:41:58 -285.718449 14.1989 BFGS: 10 16:41:58 -287.584477 13.9393 BFGS: 11 16:41:58 -289.428138 13.6553 BFGS: 12 16:41:58 -291.253689 13.3562 BFGS: 13 16:41:58 -293.061909 13.0223 BFGS: 14 16:41:58 -294.857386 12.6668 BFGS: 15 16:41:58 -296.601433 12.2850 BFGS: 16 16:41:58 -298.297194 11.8994 BFGS: 17 16:41:58 -299.955639 11.4896 BFGS: 18 16:41:58 -301.578962 11.0777 BFGS: 19 16:41:58 -303.184710 10.6431 BFGS: 20 16:41:58 -304.780563 10.3869 BFGS: 21 16:41:58 -306.382325 10.2235 BFGS: 22 16:41:58 -307.972328 10.1440 BFGS: 23 16:41:58 -309.720437 10.0118 BFGS: 24 16:41:59 -311.589804 10.0593 BFGS: 25 16:41:59 -313.579375 10.1638 BFGS: 26 16:41:59 -315.696122 10.3174 BFGS: 27 16:41:59 -317.991592 10.5471 BFGS: 28 16:41:59 -320.369768 10.7545 BFGS: 29 16:41:59 -322.277222 10.7242 BFGS: 30 16:41:59 -324.164052 10.7675 BFGS: 31 16:41:59 -326.066631 10.8421 BFGS: 32 16:41:59 -328.120495 11.0828 BFGS: 33 16:41:59 -329.594325 10.7329 BFGS: 34 16:41:59 -331.328817 10.6571 BFGS: 35 16:41:59 -333.043668 10.6039 BFGS: 36 16:41:59 -334.702150 10.5178 BFGS: 37 16:41:59 -336.304687 10.8530 BFGS: 38 16:41:59 -337.841613 11.5524 BFGS: 39 16:41:59 -339.321196 12.2413 BFGS: 40 16:41:59 -340.749120 12.9303 BFGS: 41 16:41:59 -342.149231 13.6172 BFGS: 42 16:41:59 -343.541793 14.3152 BFGS: 43 16:41:59 -344.923388 15.1872 BFGS: 44 16:41:59 -346.226398 15.9906 BFGS: 45 16:41:59 -347.444588 16.7879 BFGS: 46 16:41:59 -348.607603 17.5668 BFGS: 47 16:41:59 -349.707477 18.3282 BFGS: 48 16:41:59 -350.766581 19.0694 BFGS: 49 16:41:59 -351.780317 19.7801 BFGS: 50 16:41:59 -352.755569 20.4309 BFGS: 51 16:41:59 -353.670905 20.9975 BFGS: 52 16:41:59 -354.516918 21.4423 BFGS: 53 16:41:59 -355.319895 21.7802 BFGS: 54 16:42:00 -356.093300 22.0233 BFGS: 55 16:42:00 -356.850772 22.1977 BFGS: 56 16:42:00 -357.604889 22.3159 BFGS: 57 16:42:00 -358.359694 22.5307 BFGS: 58 16:42:00 -359.138967 23.4550 BFGS: 59 16:42:00 -360.022221 24.2817 BFGS: 60 16:42:00 -361.028911 24.8219 BFGS: 61 16:42:00 -362.316138 25.2006 BFGS: 62 16:42:00 -363.625206 25.6070 BFGS: 63 16:42:00 -365.314061 25.4161 BFGS: 64 16:42:00 -367.277973 25.2615 BFGS: 65 16:42:00 -368.758737 25.0029 BFGS: 66 16:42:00 -370.394601 24.7743 BFGS: 67 16:42:00 -371.940609 24.3440 BFGS: 68 16:42:00 -373.199258 23.6017 BFGS: 69 16:42:00 -374.889578 23.2522 BFGS: 70 16:42:00 -376.583029 22.8624 BFGS: 71 16:42:00 -378.259883 22.4225 BFGS: 72 16:42:00 -379.882552 21.9284 BFGS: 73 16:42:00 -381.363595 21.3628 BFGS: 74 16:42:00 -382.643822 20.8160 BFGS: 75 16:42:00 -383.919338 20.4040 BFGS: 76 16:42:00 -385.253565 20.1122 BFGS: 77 16:42:00 -386.644297 19.8427 BFGS: 78 16:42:00 -387.976425 19.6018 BFGS: 79 16:42:00 -389.262773 19.3749 BFGS: 80 16:42:00 -390.509354 19.1575 BFGS: 81 16:42:01 -391.722649 18.9401 BFGS: 82 16:42:01 -392.908137 18.7112 BFGS: 83 16:42:01 -394.068937 18.4795 BFGS: 84 16:42:01 -395.208551 18.2356 BFGS: 85 16:42:01 -396.330472 17.9754 BFGS: 86 16:42:01 -397.436746 17.6947 BFGS: 87 16:42:01 -398.527307 17.4123 BFGS: 88 16:42:01 -399.607133 17.1137 BFGS: 89 16:42:01 -400.677547 16.8012 BFGS: 90 16:42:01 -401.735072 16.4804 BFGS: 91 16:42:01 -402.784264 16.1493 BFGS: 92 16:42:01 -403.824857 15.8127 BFGS: 93 16:42:01 -404.858840 15.4710 BFGS: 94 16:42:01 -405.884333 15.1172 BFGS: 95 16:42:01 -406.899785 14.7615 BFGS: 96 16:42:01 -407.909635 14.4009 BFGS: 97 16:42:01 -408.912544 14.0385 BFGS: 98 16:42:01 -409.906542 13.6732 BFGS: 99 16:42:01 -410.894311 13.3045 BFGS: 100 16:42:01 -411.875741 12.9219 BFGS: 101 16:42:01 -412.848060 12.5562 BFGS: 102 16:42:01 -413.805816 12.2007 BFGS: 103 16:42:01 -414.754507 11.9585 BFGS: 104 16:42:01 -415.688469 12.2313 BFGS: 105 16:42:01 -416.610764 12.5032 BFGS: 106 16:42:02 -417.488556 12.7996 BFGS: 107 16:42:02 -418.343857 13.0339 BFGS: 108 16:42:02 -419.184474 13.2684 BFGS: 109 16:42:02 -419.977279 13.5389 BFGS: 110 16:42:02 -420.705920 13.7484 BFGS: 111 16:42:02 -421.385590 13.9188 BFGS: 112 16:42:02 -422.045706 14.0099 BFGS: 113 16:42:02 -422.785786 14.0002 BFGS: 114 16:42:02 -423.704945 14.0554 BFGS: 115 16:42:02 -424.829745 14.3266 BFGS: 116 16:42:02 -425.911287 14.8108 BFGS: 117 16:42:02 -426.843726 15.2985 BFGS: 118 16:42:02 -427.809309 15.2883 BFGS: 119 16:42:02 -428.853073 15.2537 BFGS: 120 16:42:02 -430.065376 15.0984 BFGS: 121 16:42:02 -431.469421 14.7902 BFGS: 122 16:42:02 -433.186100 14.2985 BFGS: 123 16:42:02 -435.287681 13.6638 BFGS: 124 16:42:02 -437.535630 14.4511 BFGS: 125 16:42:02 -439.931607 15.2980 BFGS: 126 16:42:02 -442.475853 16.1210 BFGS: 127 16:42:02 -445.207153 16.9289 BFGS: 128 16:42:02 -448.075219 17.6214 BFGS: 129 16:42:02 -451.117552 18.1628 BFGS: 130 16:42:03 -454.224710 18.4473 BFGS: 131 16:42:03 -457.423847 18.4108 BFGS: 132 16:42:03 -460.585953 17.9902 BFGS: 133 16:42:03 -463.585393 17.1887 BFGS: 134 16:42:03 -466.335159 16.1269 BFGS: 135 16:42:03 -468.947088 14.8680 BFGS: 136 16:42:03 -471.441738 13.4300 BFGS: 137 16:42:03 -473.900541 13.5323 BFGS: 138 16:42:03 -476.205455 13.6675 BFGS: 139 16:42:03 -478.451790 14.5259 BFGS: 140 16:42:03 -479.861066 12.8624 BFGS: 141 16:42:03 -481.303886 13.4281 BFGS: 142 16:42:03 -482.037667 10.9251 BFGS: 143 16:42:03 -482.711536 9.3059 BFGS: 144 16:42:03 -483.379328 7.0929 BFGS: 145 16:42:03 -484.018846 5.2043 BFGS: 146 16:42:03 -484.685938 6.0024 BFGS: 147 16:42:03 -485.335677 7.2881 BFGS: 148 16:42:03 -485.939443 7.6159 BFGS: 149 16:42:03 -486.574863 7.9769 BFGS: 150 16:42:03 -487.225052 7.8983 BFGS: 151 16:42:03 -487.877930 7.2955 BFGS: 152 16:42:03 -488.514589 6.9038 BFGS: 153 16:42:04 -489.080898 7.5147 BFGS: 154 16:42:04 -489.561156 7.5249 BFGS: 155 16:42:04 -490.039150 6.7046 BFGS: 156 16:42:04 -490.520542 4.5831 BFGS: 157 16:42:04 -490.805171 3.5515 BFGS: 158 16:42:04 -490.918832 3.1433 BFGS: 159 16:42:04 -490.989091 3.6015 BFGS: 160 16:42:04 -491.057607 2.6202 BFGS: 161 16:42:04 -491.113638 1.9422 BFGS: 162 16:42:04 -491.204160 1.9202 BFGS: 163 16:42:04 -491.373081 2.8079 BFGS: 164 16:42:04 -491.524879 3.6481 BFGS: 165 16:42:04 -491.674788 4.1282 BFGS: 166 16:42:04 -491.824007 4.4274 BFGS: 167 16:42:04 -491.972612 4.6215 BFGS: 168 16:42:04 -492.120561 4.7661 BFGS: 169 16:42:04 -492.267841 4.8636 BFGS: 170 16:42:04 -492.414336 4.9300 BFGS: 171 16:42:04 -492.559768 4.9662 BFGS: 172 16:42:04 -492.703835 4.9738 BFGS: 173 16:42:04 -492.846513 4.9579 BFGS: 174 16:42:04 -492.986757 4.9176 BFGS: 175 16:42:04 -493.124380 4.8528 BFGS: 176 16:42:04 -493.258618 4.7642 BFGS: 177 16:42:05 -493.389251 4.6489 BFGS: 178 16:42:05 -493.515381 4.5080 BFGS: 179 16:42:05 -493.636741 4.3378 BFGS: 180 16:42:05 -493.752424 4.1471 BFGS: 181 16:42:05 -493.862433 3.9208 BFGS: 182 16:42:05 -493.966415 3.6567 BFGS: 183 16:42:05 -494.064232 3.3609 BFGS: 184 16:42:05 -494.156074 3.0167 BFGS: 185 16:42:05 -494.242712 2.6271 BFGS: 186 16:42:05 -494.325825 2.1725 BFGS: 187 16:42:05 -494.406477 1.6323 BFGS: 188 16:42:05 -494.490440 0.9389 BFGS: 189 16:42:05 -494.572354 0.8577 BFGS: 190 16:42:05 -494.613044 1.0747 BFGS: 191 16:42:05 -494.641326 1.2138 BFGS: 192 16:42:05 -494.646783 1.1598 BFGS: 193 16:42:05 -494.648631 1.1204 BFGS: 194 16:42:05 -494.649556 1.0819 BFGS: 195 16:42:05 -494.649894 1.0836 BFGS: 196 16:42:05 -494.651013 1.1246 BFGS: 197 16:42:05 -494.652061 1.1693 BFGS: 198 16:42:05 -494.655966 1.2818 BFGS: 199 16:42:05 -494.663683 1.4083 BFGS: 200 16:42:05 -494.682936 1.8432 BFGS: 201 16:42:06 -494.719141 2.2001 BFGS: 202 16:42:06 -494.764648 2.2175 BFGS: 203 16:42:06 -494.816032 1.8278 BFGS: 204 16:42:06 -494.860098 0.9659 BFGS: 205 16:42:06 -494.873691 0.2116 BFGS: 206 16:42:06 -494.875022 0.0196 BFGS: 207 16:42:06 -494.875110 0.0058 BFGS: 208 16:42:06 -494.875112 0.0017 BFGS: 209 16:42:06 -494.875112 0.0003 BFGS: 210 16:42:06 -494.875112 0.0001 BFGS: 211 16:42:06 -494.875112 0.0000 BFGS: 212 16:42:06 -494.875112 0.0000 BFGS: 213 16:42:06 -494.875112 0.0000 BFGS: 214 16:42:06 -494.875112 0.0000 BFGS: 215 16:42:06 -494.875112 0.0000 BFGS: 216 16:42:06 -494.875112 0.0000 Minimization converged after 216 steps. Maximum force component: 4.266197270903365e-09 eV/Angstrom Maximum stress component: 4.2818497151010504e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.39935970e-01 1.90399420e-01 8.37199103e-01] [6.60064030e-01 3.09600580e-01 3.37199103e-01] [1.60064030e-01 1.90399420e-01 6.62800897e-01] [3.39935970e-01 3.09600580e-01 1.62800897e-01] [1.60064030e-01 8.09600580e-01 1.62800897e-01] [3.39935970e-01 6.90399420e-01 6.62800897e-01] [8.39935970e-01 8.09600580e-01 3.37199103e-01] [6.60064030e-01 6.90399420e-01 8.37199103e-01] [1.25287895e-16 1.45758469e-01 2.50000000e-01] [5.00000000e-01 3.54241531e-01 7.50000000e-01] [1.25287895e-16 8.54241531e-01 7.50000000e-01] [5.00000000e-01 6.45758469e-01 2.50000000e-01] [6.12913280e-02 4.09032567e-01 9.81840434e-02] [4.38708672e-01 9.09674327e-02 5.98184043e-01] [9.38708672e-01 4.09032567e-01 4.01815957e-01] [5.61291328e-01 9.09674327e-02 9.01815957e-01] [9.38708672e-01 5.90967433e-01 9.01815957e-01] [5.61291328e-01 9.09032567e-01 4.01815957e-01] [6.12913280e-02 5.90967433e-01 5.98184043e-01] [4.38708672e-01 9.09032567e-01 9.81840434e-02]] cellpar = Cell([[6.621174156408673, -1.0702332515497119e-35, 0.0], [1.4812978698212862e-34, 4.143486976773698, 0.0], [0.0, 0.0, 3.492747704695759]]) forces = [[ 4.26619727e-09 -1.40623196e-09 -1.09240466e-09] [-4.26619727e-09 1.40623196e-09 -1.09240466e-09] [-4.26619727e-09 -1.40623196e-09 1.09240466e-09] [ 4.26619727e-09 1.40623196e-09 1.09240466e-09] [-4.26619727e-09 1.40623196e-09 1.09240466e-09] [ 4.26619727e-09 -1.40623196e-09 1.09240466e-09] [ 4.26619727e-09 1.40623196e-09 -1.09240466e-09] [-4.26619727e-09 -1.40623196e-09 -1.09240466e-09] [-6.60310102e-44 -1.84701967e-09 1.10211685e-29] [ 6.60310102e-44 1.84701967e-09 0.00000000e+00] [ 6.60310102e-44 1.84701967e-09 -1.10211685e-29] [-6.60310102e-44 -1.84701967e-09 5.51058423e-30] [-3.35501253e-09 1.48341588e-09 -1.78212954e-09] [ 3.35501253e-09 -1.48341588e-09 -1.78212954e-09] [ 3.35501253e-09 1.48341588e-09 1.78212954e-09] [-3.35501253e-09 -1.48341588e-09 1.78212954e-09] [ 3.35501253e-09 -1.48341588e-09 1.78212954e-09] [-3.35501253e-09 1.48341588e-09 1.78212954e-09] [-3.35501253e-09 -1.48341588e-09 -1.78212954e-09] [ 3.35501253e-09 1.48341588e-09 -1.78212954e-09]] stress = [ 4.28184972e-10 3.90828900e-10 2.34105477e-10 0.00000000e+00 0.00000000e+00 -3.59425973e-33] energy per atom = -24.7437555790214 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0