element(s): ['Al', 'H'] AFLOW prototype label: AB3_cF64_227_c_f Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9906', '0.92819386'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'H'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.19680614 0. 0. ]] spacegroup = 227 cell = [[8.9906, 0, 0], [0, 8.9906, 0], [0, 0, 8.9906]] ========================================= Step Time Energy fmax BFGS: 0 12:18:54 -306.010440 7.078869 BFGS: 1 12:18:54 -314.470979 7.102960 BFGS: 2 12:18:54 -322.171954 7.105591 BFGS: 3 12:18:54 -329.154533 7.090258 BFGS: 4 12:18:54 -335.473836 7.060275 BFGS: 5 12:18:54 -341.191550 7.018606 BFGS: 6 12:18:54 -346.370554 6.967791 BFGS: 7 12:18:54 -351.071408 6.909942 BFGS: 8 12:18:54 -355.367644 6.860508 BFGS: 9 12:18:54 -359.353957 6.793475 BFGS: 10 12:18:54 -363.013108 6.733722 BFGS: 11 12:18:54 -366.384929 6.661634 BFGS: 12 12:18:54 -369.503252 6.587971 BFGS: 13 12:18:55 -372.398476 6.513207 BFGS: 14 12:18:55 -375.096917 6.437690 BFGS: 15 12:18:55 -377.621324 6.361669 BFGS: 16 12:18:55 -379.991511 6.264700 BFGS: 17 12:18:55 -382.244343 6.187495 BFGS: 18 12:18:55 -384.371806 6.110168 BFGS: 19 12:18:55 -386.387092 6.032761 BFGS: 20 12:18:55 -388.301658 5.955290 BFGS: 21 12:18:55 -390.125479 5.877748 BFGS: 22 12:18:55 -391.867268 5.800117 BFGS: 23 12:18:55 -393.534651 5.722367 BFGS: 24 12:18:55 -395.134328 5.644459 BFGS: 25 12:18:56 -396.672202 5.566352 BFGS: 26 12:18:56 -398.153492 5.487999 BFGS: 27 12:18:56 -399.582829 5.409352 BFGS: 28 12:18:56 -400.964337 5.330364 BFGS: 29 12:18:56 -402.301704 5.250985 BFGS: 30 12:18:56 -403.598243 5.171170 BFGS: 31 12:18:56 -404.856942 5.090873 BFGS: 32 12:18:56 -406.080516 5.010052 BFGS: 33 12:18:56 -407.271441 4.928665 BFGS: 34 12:18:56 -408.431993 4.846678 BFGS: 35 12:18:56 -409.564282 4.764059 BFGS: 36 12:18:56 -410.670283 4.680780 BFGS: 37 12:18:56 -411.751857 4.596822 BFGS: 38 12:18:57 -412.810789 4.512170 BFGS: 39 12:18:57 -413.848802 4.426821 BFGS: 40 12:18:57 -414.867594 4.340778 BFGS: 41 12:18:57 -415.868855 4.254058 BFGS: 42 12:18:57 -416.854300 4.166695 BFGS: 43 12:18:57 -417.825697 4.078736 BFGS: 44 12:18:57 -418.784897 3.990253 BFGS: 45 12:18:57 -419.733864 3.901339 BFGS: 46 12:18:57 -420.674718 3.812122 BFGS: 47 12:18:57 -421.609764 3.722764 BFGS: 48 12:18:57 -422.541532 3.633470 BFGS: 49 12:18:57 -423.472807 3.544499 BFGS: 50 12:18:57 -424.406643 3.456167 BFGS: 51 12:18:58 -425.346348 3.368857 BFGS: 52 12:18:58 -426.295353 3.283021 BFGS: 53 12:18:58 -427.260133 3.206825 BFGS: 54 12:18:58 -428.253720 3.125920 BFGS: 55 12:18:58 -429.282210 3.048741 BFGS: 56 12:18:58 -430.363081 2.976764 BFGS: 57 12:18:58 -431.519572 2.912164 BFGS: 58 12:18:58 -432.783283 2.858139 BFGS: 59 12:18:58 -434.197575 2.819367 BFGS: 60 12:18:58 -435.821951 2.802609 BFGS: 61 12:18:58 -437.749411 2.839210 BFGS: 62 12:18:58 -440.089647 2.900050 BFGS: 63 12:18:58 -442.975935 3.022758 BFGS: 64 12:18:59 -446.592119 3.227707 BFGS: 65 12:18:59 -451.175541 3.537669 BFGS: 66 12:18:59 -457.051561 3.977104 BFGS: 67 12:18:59 -464.731589 4.574758 BFGS: 68 12:18:59 -475.174233 5.374637 BFGS: 69 12:18:59 -490.483862 7.191297 BFGS: 70 12:18:59 -512.219461 10.413740 BFGS: 71 12:18:59 -544.097710 15.802005 BFGS: 72 12:18:59 -592.959673 24.724031 BFGS: 73 12:18:59 -669.103425 38.425798 BFGS: 74 12:18:59 -781.770840 53.164128 BFGS: 75 12:18:59 -901.108476 30.402368 BFGS: 76 12:19:00 -911.278873 15.737165 BFGS: 77 12:19:00 -913.777631 9.384369 BFGS: 78 12:19:00 -915.481357 8.906015 BFGS: 79 12:19:00 -917.061406 9.040232 BFGS: 80 12:19:00 -918.593942 9.130131 BFGS: 81 12:19:00 -920.101655 9.194726 BFGS: 82 12:19:00 -921.593983 9.242631 BFGS: 83 12:19:00 -923.075618 9.278472 BFGS: 84 12:19:00 -924.549158 9.305025 BFGS: 85 12:19:01 -926.016146 9.324098 BFGS: 86 12:19:01 -927.477538 9.336938 BFGS: 87 12:19:01 -928.933939 9.344449 BFGS: 88 12:19:01 -930.385729 9.347315 BFGS: 89 12:19:01 -931.833137 9.346065 BFGS: 90 12:19:01 -933.276290 9.341120 BFGS: 91 12:19:01 -934.715241 9.332824 BFGS: 92 12:19:01 -936.149987 9.321457 BFGS: 93 12:19:01 -937.580484 9.307252 BFGS: 94 12:19:01 -939.006656 9.290406 BFGS: 95 12:19:01 -940.428403 9.271082 BFGS: 96 12:19:02 -941.845604 9.249418 BFGS: 97 12:19:02 -943.258123 9.225532 BFGS: 98 12:19:02 -944.665810 9.199520 BFGS: 99 12:19:02 -946.068503 9.171467 BFGS: 100 12:19:02 -947.466030 9.141439 BFGS: 101 12:19:02 -948.858214 9.109494 BFGS: 102 12:19:02 -950.244865 9.075679 BFGS: 103 12:19:02 -951.625791 9.040030 BFGS: 104 12:19:02 -953.000792 9.002576 BFGS: 105 12:19:03 -954.369660 8.963342 BFGS: 106 12:19:03 -955.732185 8.922342 BFGS: 107 12:19:03 -957.088150 8.879587 BFGS: 108 12:19:03 -958.437332 8.835085 BFGS: 109 12:19:03 -959.779505 8.788836 BFGS: 110 12:19:03 -961.114436 8.740839 BFGS: 111 12:19:03 -962.441889 8.691088 BFGS: 112 12:19:03 -963.761622 8.639575 BFGS: 113 12:19:03 -965.073389 8.586288 BFGS: 114 12:19:04 -966.376937 8.531214 BFGS: 115 12:19:04 -967.672011 8.474336 BFGS: 116 12:19:04 -968.958350 8.415637 BFGS: 117 12:19:04 -970.235687 8.355097 BFGS: 118 12:19:04 -971.503752 8.292693 BFGS: 119 12:19:04 -972.762269 8.228403 BFGS: 120 12:19:04 -974.010956 8.162203 BFGS: 121 12:19:04 -975.249527 8.094065 BFGS: 122 12:19:04 -976.477691 8.023963 BFGS: 123 12:19:04 -977.695151 7.951868 BFGS: 124 12:19:05 -978.901605 7.877750 BFGS: 125 12:19:05 -980.098374 7.814762 BFGS: 126 12:19:05 -981.283868 7.736561 BFGS: 127 12:19:05 -982.457428 7.656247 BFGS: 128 12:19:05 -983.618732 7.573783 BFGS: 129 12:19:05 -984.767448 7.489137 BFGS: 130 12:19:05 -985.903242 7.402272 BFGS: 131 12:19:05 -987.025771 7.313152 BFGS: 132 12:19:05 -988.134687 7.221739 BFGS: 133 12:19:05 -989.229638 7.127996 BFGS: 134 12:19:05 -990.310261 7.031884 BFGS: 135 12:19:05 -991.376192 6.933364 BFGS: 136 12:19:06 -992.427057 6.832394 BFGS: 137 12:19:06 -993.462478 6.728934 BFGS: 138 12:19:06 -994.482067 6.622942 BFGS: 139 12:19:06 -995.485432 6.514376 BFGS: 140 12:19:06 -996.472174 6.403191 BFGS: 141 12:19:06 -997.441887 6.289345 BFGS: 142 12:19:06 -998.394156 6.172791 BFGS: 143 12:19:06 -999.328562 6.053484 BFGS: 144 12:19:06 -1000.244675 5.931378 BFGS: 145 12:19:07 -1001.142061 5.806426 BFGS: 146 12:19:07 -1002.020277 5.678579 BFGS: 147 12:19:07 -1002.878873 5.547789 BFGS: 148 12:19:07 -1003.717389 5.414006 BFGS: 149 12:19:07 -1004.535360 5.277180 BFGS: 150 12:19:07 -1005.332312 5.137259 BFGS: 151 12:19:07 -1006.107762 4.994191 BFGS: 152 12:19:07 -1006.861219 4.847924 BFGS: 153 12:19:07 -1007.592185 4.698404 BFGS: 154 12:19:07 -1008.300152 4.545576 BFGS: 155 12:19:08 -1008.984603 4.389385 BFGS: 156 12:19:08 -1009.645013 4.229775 BFGS: 157 12:19:08 -1010.280848 4.066688 BFGS: 158 12:19:08 -1010.891565 3.900068 BFGS: 159 12:19:08 -1011.476612 3.729855 BFGS: 160 12:19:08 -1012.035426 3.555990 BFGS: 161 12:19:08 -1012.567435 3.378413 BFGS: 162 12:19:09 -1013.072059 3.197062 BFGS: 163 12:19:09 -1013.548706 3.011876 BFGS: 164 12:19:09 -1013.996775 2.822791 BFGS: 165 12:19:09 -1014.415654 2.629746 BFGS: 166 12:19:09 -1014.804721 2.432676 BFGS: 167 12:19:09 -1015.163345 2.231518 BFGS: 168 12:19:09 -1015.490881 2.026205 BFGS: 169 12:19:09 -1015.786675 1.816675 BFGS: 170 12:19:09 -1016.052832 1.626410 BFGS: 171 12:19:09 -1016.286891 1.408500 BFGS: 172 12:19:09 -1016.487203 1.186185 BFGS: 173 12:19:10 -1016.653067 0.959408 BFGS: 174 12:19:10 -1016.783771 0.728120 BFGS: 175 12:19:10 -1016.878590 0.492288 BFGS: 176 12:19:10 -1016.936788 0.251920 BFGS: 177 12:19:10 -1016.957613 0.041155 BFGS: 178 12:19:10 -1016.957662 0.034004 BFGS: 179 12:19:10 -1016.957664 0.029881 BFGS: 180 12:19:10 -1016.957671 0.000100 BFGS: 181 12:19:10 -1016.957671 0.000005 BFGS: 182 12:19:10 -1016.957671 0.000000 BFGS: 183 12:19:10 -1016.957671 0.000000 Minimization converged after 183 steps. Maximum force component: 2.0991559171330633e-10 eV/Angstrom Maximum stress component: 2.9224288064599714e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.59014543e-02 0.00000000e+00 0.00000000e+00] [9.44098546e-01 5.00000000e-01 5.00000000e-01] [4.44098546e-01 5.00000000e-01 1.35025701e-32] [5.55901454e-01 0.00000000e+00 5.00000000e-01] [7.73107694e-33 5.59014543e-02 2.92886632e-33] [5.00000000e-01 9.44098546e-01 5.00000000e-01] [0.00000000e+00 4.44098546e-01 5.00000000e-01] [5.00000000e-01 5.55901454e-01 2.97850812e-34] [0.00000000e+00 2.30213857e-32 5.59014543e-02] [5.00000000e-01 5.00000000e-01 9.44098546e-01] [5.00000000e-01 1.09211964e-33 4.44098546e-01] [1.07505062e-32 5.00000000e-01 5.55901454e-01] [7.50000000e-01 3.05901454e-01 7.50000000e-01] [2.50000000e-01 1.94098546e-01 2.50000000e-01] [2.50000000e-01 6.94098546e-01 7.50000000e-01] [7.50000000e-01 8.05901454e-01 2.50000000e-01] [8.05901454e-01 2.50000000e-01 7.50000000e-01] [6.94098546e-01 7.50000000e-01 2.50000000e-01] [1.94098546e-01 2.50000000e-01 2.50000000e-01] [3.05901454e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.94098546e-01] [2.50000000e-01 7.50000000e-01 8.05901454e-01] [7.50000000e-01 7.50000000e-01 3.05901454e-01] [2.50000000e-01 2.50000000e-01 1.94098546e-01] [8.05901454e-01 7.50000000e-01 2.50000000e-01] [6.94098546e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 8.05901454e-01 7.50000000e-01] [7.50000000e-01 6.94098546e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 8.05901454e-01] [2.50000000e-01 7.50000000e-01 6.94098546e-01] [0.00000000e+00 5.55901454e-01 5.00000000e-01] [5.00000000e-01 4.44098546e-01 0.00000000e+00] [4.44098546e-01 0.00000000e+00 5.00000000e-01] [5.55901454e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.43244830e-32 5.55901454e-01] [0.00000000e+00 5.00000000e-01 4.44098546e-01] [5.59014543e-02 5.00000000e-01 5.00000000e-01] [9.44098546e-01 0.00000000e+00 0.00000000e+00] [1.52750827e-33 9.44098546e-01 0.00000000e+00] [5.00000000e-01 5.59014543e-02 5.00000000e-01] [1.94098546e-01 7.50000000e-01 7.50000000e-01] [3.05901454e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 1.94098546e-01] [2.50000000e-01 2.50000000e-01 3.05901454e-01] [2.50000000e-01 3.05901454e-01 2.50000000e-01] [7.50000000e-01 1.94098546e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.59014543e-02] [0.00000000e+00 5.55988182e-33 9.44098546e-01]] cellpar = Cell([[7.759307142561841, -5.2099518140123785e-33, 1.1558845180395621e-32], [-5.401765903823736e-33, 7.759307142561841, -1.0927916866289224e-17], [-1.1323566451853293e-32, -1.0927916866289224e-17, 7.759307142561841]]) forces = [[ 3.06050703e-29 -9.18152108e-30 -2.65243942e-29] [-5.10084505e-30 -6.12101406e-30 -8.16135208e-30] [-3.13701970e-29 -1.53025351e-30 2.55042252e-31] [-4.08067604e-30 -1.83630422e-29 1.02016901e-30] [ 4.08067604e-29 1.02016901e-29 5.30487885e-29] [-4.08067604e-30 3.06050703e-29 -4.08067604e-30] [ 8.16135208e-30 -4.08067604e-29 -8.16135208e-30] [ 1.93832112e-29 1.43676773e-48 -1.02016901e-30] [ 3.57059153e-29 4.08067604e-30 2.44840562e-29] [-3.87664224e-29 -4.69277744e-29 2.65243942e-29] [ 9.34295388e-63 1.22420281e-29 -1.22420281e-29] [ 8.16135208e-30 1.22420281e-29 -2.44840562e-29] [ 1.83630422e-29 -3.06050703e-30 -4.08067604e-30] [ 3.06050703e-29 -4.18269294e-29 8.16135208e-30] [-2.85647323e-29 9.79362249e-29 -6.63109856e-29] [ 4.08067604e-30 8.16135208e-30 -2.44840562e-29] [-2.09915592e-10 1.40889407e-43 4.08067604e-29] [ 2.09915592e-10 7.01366194e-29 -1.46904337e-28] [ 2.09915592e-10 1.37722816e-29 4.20819716e-29] [-2.09915592e-10 3.26454083e-29 -1.14258929e-28] [ 1.06097577e-28 -2.09915592e-10 3.35933914e-28] [ 6.01899716e-29 2.09915592e-10 -2.79314534e-28] [ 1.63227042e-29 2.09915592e-10 -3.28282647e-28] [ 7.10292673e-29 -2.09915592e-10 6.68643380e-29] [-4.08067604e-29 3.03798590e-28 -2.09915592e-10] [ 1.27903690e-28 -3.20057534e-28 2.09915592e-10] [-6.58965420e-29 -1.73216957e-28 2.09915592e-10] [ 6.52908166e-29 3.61948224e-28 -2.09915592e-10] [ 1.46136100e-43 -2.09915592e-10 3.14000281e-28] [-4.48874364e-29 2.09915592e-10 -3.46645689e-28] [ 3.06050703e-30 2.09915592e-10 -3.38484337e-28] [ 5.91698025e-29 -2.09915592e-10 2.95637238e-28] [-2.09915592e-10 -1.93832112e-29 -1.65267380e-28] [ 2.09915592e-10 -1.63227042e-29 1.12218591e-28] [ 2.09915592e-10 6.96265349e-29 -5.40689575e-29] [-2.09915592e-10 -6.12101406e-29 -1.32621971e-28] [ 4.79479434e-29 -2.72938478e-28 2.09915592e-10] [-2.55042252e-29 3.16040619e-28 -2.09915592e-10] [ 3.06340902e-43 3.14000281e-28 -2.09915592e-10] [ 1.02016901e-30 -2.71153182e-28 2.09915592e-10] [-2.09915592e-10 1.42823661e-29 -1.32621971e-29] [ 2.09915592e-10 -5.55992110e-29 1.21400112e-28] [ 3.06050703e-29 -2.09915592e-10 1.93620337e-28] [ 1.22420281e-29 2.09915592e-10 -2.07902704e-28] [ 5.71294645e-29 1.80358140e-28 -2.09915592e-10] [-6.22303096e-29 -2.01781689e-28 2.09915592e-10] [ 3.26454083e-29 -2.09915592e-10 4.26218872e-28] [-5.20286195e-29 2.09915592e-10 -2.28306084e-28] [ 2.09915592e-10 4.08067604e-29 2.36679210e-28] [-2.09915592e-10 8.56941968e-29 -2.81566647e-28] [-7.85530137e-29 2.95637238e-28 -2.09915592e-10] [ 8.97748728e-29 -2.92768013e-28 2.09915592e-10] [-2.09915592e-10 1.09158084e-28 -2.44840562e-29] [ 2.09915592e-10 -8.16135208e-30 -1.17319436e-28] [ 1.06097577e-28 2.09915592e-10 -2.16064056e-28] [-6.30910772e-29 -2.09915592e-10 1.07926141e-28] [ 2.09915592e-10 2.55042252e-29 -2.77485971e-28] [-2.09915592e-10 -6.22303096e-29 -7.34521687e-29] [-7.44723377e-29 -2.86455717e-28 2.09915592e-10] [ 5.30487885e-29 2.00761520e-28 -2.09915592e-10] [-5.71294645e-29 -2.09915592e-10 3.07879266e-28] [-1.46136100e-43 2.09915592e-10 -5.73123209e-28] [ 6.52908166e-29 3.26242309e-28 -2.09915592e-10] [-7.34521687e-29 -1.89539661e-28 2.09915592e-10]] stress = [ 2.92242881e-12 2.92242881e-12 2.92242881e-12 -6.06507879e-30 4.36750381e-33 -4.58672318e-50] energy per atom = -15.88996360651769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0