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 14:54:57 -264.921557 15.251810 BFGS: 1 14:54:57 -269.124914 15.538454 BFGS: 2 14:54:57 -271.651855 15.465263 BFGS: 3 14:54:57 -273.873560 15.343097 BFGS: 4 14:54:57 -275.968289 15.198195 BFGS: 5 14:54:57 -277.991179 15.029810 BFGS: 6 14:54:57 -279.968891 14.847120 BFGS: 7 14:54:57 -281.912673 14.644807 BFGS: 8 14:54:57 -283.829120 14.435502 BFGS: 9 14:54:57 -285.718449 14.198871 BFGS: 10 14:54:57 -287.584477 13.939257 BFGS: 11 14:54:57 -289.428138 13.655296 BFGS: 12 14:54:57 -291.253689 13.356182 BFGS: 13 14:54:57 -293.061909 13.022252 BFGS: 14 14:54:57 -294.857386 12.666791 BFGS: 15 14:54:58 -296.601433 12.284961 BFGS: 16 14:54:58 -298.297194 11.899414 BFGS: 17 14:54:58 -299.955639 11.489593 BFGS: 18 14:54:58 -301.578962 11.077687 BFGS: 19 14:54:58 -303.184710 10.643119 BFGS: 20 14:54:58 -304.780563 10.386942 BFGS: 21 14:54:58 -306.382325 10.223451 BFGS: 22 14:54:58 -307.972328 10.143978 BFGS: 23 14:54:58 -309.720437 10.011769 BFGS: 24 14:54:58 -311.589804 10.059321 BFGS: 25 14:54:58 -313.579375 10.163758 BFGS: 26 14:54:58 -315.696122 10.317425 BFGS: 27 14:54:59 -317.991592 10.547111 BFGS: 28 14:54:59 -320.369768 10.754490 BFGS: 29 14:54:59 -322.277222 10.724166 BFGS: 30 14:54:59 -324.164052 10.767516 BFGS: 31 14:54:59 -326.066631 10.842131 BFGS: 32 14:54:59 -328.120495 11.082835 BFGS: 33 14:54:59 -329.594325 10.732947 BFGS: 34 14:54:59 -331.328817 10.657058 BFGS: 35 14:54:59 -333.043668 10.603939 BFGS: 36 14:54:59 -334.702150 10.517764 BFGS: 37 14:54:59 -336.304687 10.852993 BFGS: 38 14:54:59 -337.841613 11.552447 BFGS: 39 14:55:00 -339.321196 12.241323 BFGS: 40 14:55:00 -340.749120 12.930268 BFGS: 41 14:55:00 -342.149231 13.617192 BFGS: 42 14:55:00 -343.541793 14.315195 BFGS: 43 14:55:00 -344.923388 15.187156 BFGS: 44 14:55:00 -346.226398 15.990594 BFGS: 45 14:55:00 -347.444588 16.787930 BFGS: 46 14:55:00 -348.607603 17.566834 BFGS: 47 14:55:00 -349.707477 18.328213 BFGS: 48 14:55:00 -350.766581 19.069418 BFGS: 49 14:55:00 -351.780317 19.780120 BFGS: 50 14:55:00 -352.755569 20.430862 BFGS: 51 14:55:00 -353.670905 20.997480 BFGS: 52 14:55:01 -354.516918 21.442323 BFGS: 53 14:55:01 -355.319895 21.780159 BFGS: 54 14:55:01 -356.093300 22.023350 BFGS: 55 14:55:01 -356.850772 22.197738 BFGS: 56 14:55:01 -357.604889 22.315923 BFGS: 57 14:55:01 -358.359694 22.530715 BFGS: 58 14:55:01 -359.138967 23.455008 BFGS: 59 14:55:01 -360.022221 24.281671 BFGS: 60 14:55:01 -361.028911 24.821897 BFGS: 61 14:55:01 -362.316138 25.200617 BFGS: 62 14:55:01 -363.625206 25.606960 BFGS: 63 14:55:01 -365.314061 25.416101 BFGS: 64 14:55:02 -367.277973 25.261476 BFGS: 65 14:55:02 -368.758737 25.002923 BFGS: 66 14:55:02 -370.394601 24.774274 BFGS: 67 14:55:02 -371.940609 24.344026 BFGS: 68 14:55:02 -373.199258 23.601731 BFGS: 69 14:55:02 -374.889578 23.252224 BFGS: 70 14:55:02 -376.583029 22.862432 BFGS: 71 14:55:02 -378.259883 22.422499 BFGS: 72 14:55:02 -379.882552 21.928440 BFGS: 73 14:55:02 -381.363595 21.362838 BFGS: 74 14:55:02 -382.643822 20.815959 BFGS: 75 14:55:02 -383.919338 20.403982 BFGS: 76 14:55:02 -385.253565 20.112224 BFGS: 77 14:55:02 -386.644297 19.842718 BFGS: 78 14:55:02 -387.976425 19.601762 BFGS: 79 14:55:02 -389.262773 19.374862 BFGS: 80 14:55:02 -390.509354 19.157540 BFGS: 81 14:55:02 -391.722649 18.940052 BFGS: 82 14:55:03 -392.908137 18.711246 BFGS: 83 14:55:03 -394.068937 18.479475 BFGS: 84 14:55:03 -395.208551 18.235606 BFGS: 85 14:55:03 -396.330472 17.975404 BFGS: 86 14:55:03 -397.436746 17.694663 BFGS: 87 14:55:03 -398.527307 17.412280 BFGS: 88 14:55:03 -399.607133 17.113740 BFGS: 89 14:55:03 -400.677547 16.801165 BFGS: 90 14:55:03 -401.735072 16.480356 BFGS: 91 14:55:03 -402.784264 16.149348 BFGS: 92 14:55:04 -403.824857 15.812659 BFGS: 93 14:55:04 -404.858840 15.471006 BFGS: 94 14:55:04 -405.884333 15.117249 BFGS: 95 14:55:04 -406.899785 14.761504 BFGS: 96 14:55:04 -407.909635 14.400898 BFGS: 97 14:55:04 -408.912544 14.038512 BFGS: 98 14:55:04 -409.906542 13.673220 BFGS: 99 14:55:04 -410.894311 13.304463 BFGS: 100 14:55:04 -411.875741 12.921892 BFGS: 101 14:55:04 -412.848060 12.556155 BFGS: 102 14:55:04 -413.805816 12.200667 BFGS: 103 14:55:04 -414.754507 11.958531 BFGS: 104 14:55:04 -415.688469 12.231284 BFGS: 105 14:55:04 -416.610764 12.503243 BFGS: 106 14:55:04 -417.488556 12.799617 BFGS: 107 14:55:04 -418.343857 13.033874 BFGS: 108 14:55:05 -419.184474 13.268398 BFGS: 109 14:55:05 -419.977279 13.538883 BFGS: 110 14:55:05 -420.705920 13.748413 BFGS: 111 14:55:05 -421.385590 13.918826 BFGS: 112 14:55:05 -422.045706 14.009929 BFGS: 113 14:55:05 -422.785786 14.000167 BFGS: 114 14:55:05 -423.704945 14.055402 BFGS: 115 14:55:05 -424.829745 14.326597 BFGS: 116 14:55:05 -425.911287 14.810765 BFGS: 117 14:55:05 -426.843726 15.298501 BFGS: 118 14:55:05 -427.809309 15.288345 BFGS: 119 14:55:05 -428.853073 15.253675 BFGS: 120 14:55:05 -430.065376 15.098396 BFGS: 121 14:55:05 -431.469421 14.790221 BFGS: 122 14:55:06 -433.186100 14.298482 BFGS: 123 14:55:06 -435.287681 13.663759 BFGS: 124 14:55:06 -437.535630 14.451137 BFGS: 125 14:55:06 -439.931607 15.297956 BFGS: 126 14:55:06 -442.475853 16.120989 BFGS: 127 14:55:07 -445.207153 16.928867 BFGS: 128 14:55:07 -448.075219 17.621401 BFGS: 129 14:55:07 -451.117552 18.162781 BFGS: 130 14:55:07 -454.224710 18.447302 BFGS: 131 14:55:07 -457.423847 18.410752 BFGS: 132 14:55:07 -460.585953 17.990223 BFGS: 133 14:55:07 -463.585393 17.188712 BFGS: 134 14:55:07 -466.335159 16.126949 BFGS: 135 14:55:08 -468.947088 14.868010 BFGS: 136 14:55:08 -471.441738 13.429970 BFGS: 137 14:55:08 -473.900541 13.532307 BFGS: 138 14:55:08 -476.205455 13.667484 BFGS: 139 14:55:08 -478.451790 14.525930 BFGS: 140 14:55:08 -479.861066 12.862394 BFGS: 141 14:55:08 -481.303886 13.428091 BFGS: 142 14:55:08 -482.037667 10.925122 BFGS: 143 14:55:09 -482.711536 9.305932 BFGS: 144 14:55:09 -483.379328 7.092902 BFGS: 145 14:55:09 -484.018846 5.204286 BFGS: 146 14:55:09 -484.685938 6.002402 BFGS: 147 14:55:09 -485.335677 7.288092 BFGS: 148 14:55:09 -485.939443 7.615889 BFGS: 149 14:55:10 -486.574863 7.976933 BFGS: 150 14:55:10 -487.225052 7.898310 BFGS: 151 14:55:10 -487.877930 7.295495 BFGS: 152 14:55:10 -488.514589 6.903781 BFGS: 153 14:55:10 -489.080898 7.514750 BFGS: 154 14:55:10 -489.561156 7.524882 BFGS: 155 14:55:10 -490.039150 6.704647 BFGS: 156 14:55:11 -490.520542 4.583108 BFGS: 157 14:55:11 -490.805171 3.551480 BFGS: 158 14:55:11 -490.918832 3.143343 BFGS: 159 14:55:11 -490.989091 3.601465 BFGS: 160 14:55:11 -491.057607 2.620173 BFGS: 161 14:55:11 -491.113638 1.942203 BFGS: 162 14:55:11 -491.204160 1.920215 BFGS: 163 14:55:11 -491.373081 2.807881 BFGS: 164 14:55:12 -491.524879 3.648087 BFGS: 165 14:55:12 -491.674788 4.128183 BFGS: 166 14:55:12 -491.824007 4.427423 BFGS: 167 14:55:12 -491.972612 4.621487 BFGS: 168 14:55:12 -492.120561 4.766144 BFGS: 169 14:55:12 -492.267841 4.863644 BFGS: 170 14:55:13 -492.414336 4.930002 BFGS: 171 14:55:13 -492.559768 4.966152 BFGS: 172 14:55:13 -492.703835 4.973796 BFGS: 173 14:55:13 -492.846513 4.957899 BFGS: 174 14:55:13 -492.986757 4.917559 BFGS: 175 14:55:13 -493.124380 4.852759 BFGS: 176 14:55:13 -493.258618 4.764237 BFGS: 177 14:55:14 -493.389251 4.648945 BFGS: 178 14:55:14 -493.515381 4.507991 BFGS: 179 14:55:14 -493.636741 4.337834 BFGS: 180 14:55:14 -493.752424 4.147122 BFGS: 181 14:55:14 -493.862433 3.920816 BFGS: 182 14:55:14 -493.966415 3.656657 BFGS: 183 14:55:14 -494.064232 3.360887 BFGS: 184 14:55:15 -494.156074 3.016706 BFGS: 185 14:55:15 -494.242712 2.627053 BFGS: 186 14:55:15 -494.325825 2.172495 BFGS: 187 14:55:15 -494.406477 1.632255 BFGS: 188 14:55:15 -494.490440 0.938882 BFGS: 189 14:55:15 -494.572354 0.857677 BFGS: 190 14:55:15 -494.613044 1.074651 BFGS: 191 14:55:15 -494.641326 1.213820 BFGS: 192 14:55:16 -494.646783 1.159813 BFGS: 193 14:55:16 -494.648631 1.120365 BFGS: 194 14:55:16 -494.649556 1.081881 BFGS: 195 14:55:16 -494.649894 1.083581 BFGS: 196 14:55:16 -494.651013 1.124563 BFGS: 197 14:55:16 -494.652061 1.169253 BFGS: 198 14:55:17 -494.655966 1.281785 BFGS: 199 14:55:17 -494.663683 1.408333 BFGS: 200 14:55:17 -494.682936 1.843242 BFGS: 201 14:55:17 -494.719141 2.200097 BFGS: 202 14:55:17 -494.764648 2.217493 BFGS: 203 14:55:17 -494.816032 1.827795 BFGS: 204 14:55:17 -494.860098 0.965927 BFGS: 205 14:55:17 -494.873691 0.211568 BFGS: 206 14:55:18 -494.875022 0.019616 BFGS: 207 14:55:18 -494.875110 0.005802 BFGS: 208 14:55:18 -494.875112 0.001730 BFGS: 209 14:55:18 -494.875112 0.000340 BFGS: 210 14:55:18 -494.875112 0.000066 BFGS: 211 14:55:18 -494.875112 0.000014 BFGS: 212 14:55:19 -494.875112 0.000002 BFGS: 213 14:55:19 -494.875112 0.000000 BFGS: 214 14:55:19 -494.875112 0.000000 BFGS: 215 14:55:19 -494.875112 0.000000 BFGS: 216 14:55:19 -494.875112 0.000000 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