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 13:58:01 -306.010440 7.0789 BFGS: 1 13:58:01 -314.470979 7.1030 BFGS: 2 13:58:01 -322.171954 7.1056 BFGS: 3 13:58:01 -329.154533 7.0903 BFGS: 4 13:58:01 -335.473836 7.0603 BFGS: 5 13:58:01 -341.191550 7.0186 BFGS: 6 13:58:01 -346.370554 6.9678 BFGS: 7 13:58:01 -351.071408 6.9099 BFGS: 8 13:58:02 -355.367644 6.8605 BFGS: 9 13:58:02 -359.353957 6.7935 BFGS: 10 13:58:02 -363.013108 6.7337 BFGS: 11 13:58:02 -366.384929 6.6616 BFGS: 12 13:58:02 -369.503252 6.5880 BFGS: 13 13:58:02 -372.398476 6.5132 BFGS: 14 13:58:02 -375.096917 6.4377 BFGS: 15 13:58:02 -377.621324 6.3617 BFGS: 16 13:58:02 -379.991511 6.2647 BFGS: 17 13:58:02 -382.244343 6.1875 BFGS: 18 13:58:02 -384.371806 6.1102 BFGS: 19 13:58:02 -386.387092 6.0328 BFGS: 20 13:58:02 -388.301658 5.9553 BFGS: 21 13:58:03 -390.125479 5.8777 BFGS: 22 13:58:03 -391.867268 5.8001 BFGS: 23 13:58:03 -393.534651 5.7224 BFGS: 24 13:58:03 -395.134328 5.6445 BFGS: 25 13:58:03 -396.672202 5.5664 BFGS: 26 13:58:03 -398.153492 5.4880 BFGS: 27 13:58:03 -399.582829 5.4094 BFGS: 28 13:58:03 -400.964337 5.3304 BFGS: 29 13:58:03 -402.301704 5.2510 BFGS: 30 13:58:03 -403.598243 5.1712 BFGS: 31 13:58:03 -404.856942 5.0909 BFGS: 32 13:58:03 -406.080516 5.0101 BFGS: 33 13:58:03 -407.271441 4.9287 BFGS: 34 13:58:03 -408.431993 4.8467 BFGS: 35 13:58:04 -409.564282 4.7641 BFGS: 36 13:58:04 -410.670283 4.6808 BFGS: 37 13:58:04 -411.751857 4.5968 BFGS: 38 13:58:04 -412.810789 4.5122 BFGS: 39 13:58:04 -413.848802 4.4268 BFGS: 40 13:58:04 -414.867594 4.3408 BFGS: 41 13:58:04 -415.868855 4.2541 BFGS: 42 13:58:04 -416.854300 4.1667 BFGS: 43 13:58:04 -417.825697 4.0787 BFGS: 44 13:58:04 -418.784897 3.9903 BFGS: 45 13:58:04 -419.733864 3.9013 BFGS: 46 13:58:04 -420.674718 3.8121 BFGS: 47 13:58:04 -421.609764 3.7228 BFGS: 48 13:58:05 -422.541532 3.6335 BFGS: 49 13:58:05 -423.472807 3.5445 BFGS: 50 13:58:05 -424.406643 3.4562 BFGS: 51 13:58:05 -425.346348 3.3689 BFGS: 52 13:58:05 -426.295353 3.2830 BFGS: 53 13:58:05 -427.260133 3.2068 BFGS: 54 13:58:05 -428.253720 3.1259 BFGS: 55 13:58:05 -429.282210 3.0487 BFGS: 56 13:58:05 -430.363081 2.9768 BFGS: 57 13:58:05 -431.519572 2.9122 BFGS: 58 13:58:05 -432.783283 2.8581 BFGS: 59 13:58:05 -434.197575 2.8194 BFGS: 60 13:58:05 -435.821951 2.8026 BFGS: 61 13:58:06 -437.749411 2.8392 BFGS: 62 13:58:06 -440.089647 2.9001 BFGS: 63 13:58:06 -442.975935 3.0228 BFGS: 64 13:58:06 -446.592119 3.2277 BFGS: 65 13:58:06 -451.175541 3.5377 BFGS: 66 13:58:06 -457.051561 3.9771 BFGS: 67 13:58:06 -464.731589 4.5748 BFGS: 68 13:58:06 -475.174233 5.3746 BFGS: 69 13:58:06 -490.483862 7.1913 BFGS: 70 13:58:06 -512.219461 10.4137 BFGS: 71 13:58:06 -544.097710 15.8020 BFGS: 72 13:58:06 -592.959673 24.7240 BFGS: 73 13:58:07 -669.103425 38.4258 BFGS: 74 13:58:07 -781.770840 53.1641 BFGS: 75 13:58:07 -901.108476 30.4024 BFGS: 76 13:58:07 -911.278873 15.7372 BFGS: 77 13:58:07 -913.777631 9.3844 BFGS: 78 13:58:07 -915.481357 8.9060 BFGS: 79 13:58:07 -917.061406 9.0402 BFGS: 80 13:58:07 -918.593942 9.1301 BFGS: 81 13:58:07 -920.101655 9.1947 BFGS: 82 13:58:07 -921.593983 9.2426 BFGS: 83 13:58:07 -923.075618 9.2785 BFGS: 84 13:58:07 -924.549158 9.3050 BFGS: 85 13:58:07 -926.016146 9.3241 BFGS: 86 13:58:08 -927.477538 9.3369 BFGS: 87 13:58:08 -928.933939 9.3444 BFGS: 88 13:58:08 -930.385729 9.3473 BFGS: 89 13:58:08 -931.833137 9.3461 BFGS: 90 13:58:08 -933.276290 9.3411 BFGS: 91 13:58:08 -934.715241 9.3328 BFGS: 92 13:58:08 -936.149987 9.3215 BFGS: 93 13:58:08 -937.580484 9.3073 BFGS: 94 13:58:08 -939.006656 9.2904 BFGS: 95 13:58:08 -940.428403 9.2711 BFGS: 96 13:58:08 -941.845604 9.2494 BFGS: 97 13:58:08 -943.258123 9.2255 BFGS: 98 13:58:09 -944.665810 9.1995 BFGS: 99 13:58:09 -946.068503 9.1715 BFGS: 100 13:58:09 -947.466030 9.1414 BFGS: 101 13:58:09 -948.858214 9.1095 BFGS: 102 13:58:09 -950.244865 9.0757 BFGS: 103 13:58:09 -951.625791 9.0400 BFGS: 104 13:58:09 -953.000792 9.0026 BFGS: 105 13:58:09 -954.369660 8.9633 BFGS: 106 13:58:09 -955.732185 8.9223 BFGS: 107 13:58:09 -957.088150 8.8796 BFGS: 108 13:58:09 -958.437332 8.8351 BFGS: 109 13:58:10 -959.779505 8.7888 BFGS: 110 13:58:10 -961.114436 8.7408 BFGS: 111 13:58:10 -962.441889 8.6911 BFGS: 112 13:58:10 -963.761622 8.6396 BFGS: 113 13:58:10 -965.073389 8.5863 BFGS: 114 13:58:10 -966.376937 8.5312 BFGS: 115 13:58:10 -967.672011 8.4743 BFGS: 116 13:58:10 -968.958350 8.4156 BFGS: 117 13:58:10 -970.235687 8.3551 BFGS: 118 13:58:10 -971.503752 8.2927 BFGS: 119 13:58:10 -972.762269 8.2284 BFGS: 120 13:58:10 -974.010956 8.1622 BFGS: 121 13:58:10 -975.249527 8.0941 BFGS: 122 13:58:11 -976.477691 8.0240 BFGS: 123 13:58:11 -977.695151 7.9519 BFGS: 124 13:58:11 -978.901605 7.8777 BFGS: 125 13:58:11 -980.098374 7.8148 BFGS: 126 13:58:11 -981.283868 7.7366 BFGS: 127 13:58:11 -982.457428 7.6562 BFGS: 128 13:58:11 -983.618732 7.5738 BFGS: 129 13:58:11 -984.767448 7.4891 BFGS: 130 13:58:11 -985.903242 7.4023 BFGS: 131 13:58:11 -987.025771 7.3132 BFGS: 132 13:58:11 -988.134687 7.2217 BFGS: 133 13:58:11 -989.229638 7.1280 BFGS: 134 13:58:12 -990.310261 7.0319 BFGS: 135 13:58:12 -991.376192 6.9334 BFGS: 136 13:58:12 -992.427057 6.8324 BFGS: 137 13:58:12 -993.462478 6.7289 BFGS: 138 13:58:12 -994.482067 6.6229 BFGS: 139 13:58:12 -995.485432 6.5144 BFGS: 140 13:58:12 -996.472174 6.4032 BFGS: 141 13:58:12 -997.441887 6.2893 BFGS: 142 13:58:12 -998.394156 6.1728 BFGS: 143 13:58:12 -999.328562 6.0535 BFGS: 144 13:58:12 -1000.244675 5.9314 BFGS: 145 13:58:12 -1001.142061 5.8064 BFGS: 146 13:58:13 -1002.020277 5.6786 BFGS: 147 13:58:13 -1002.878873 5.5478 BFGS: 148 13:58:13 -1003.717389 5.4140 BFGS: 149 13:58:13 -1004.535360 5.2772 BFGS: 150 13:58:13 -1005.332312 5.1373 BFGS: 151 13:58:13 -1006.107762 4.9942 BFGS: 152 13:58:13 -1006.861219 4.8479 BFGS: 153 13:58:13 -1007.592185 4.6984 BFGS: 154 13:58:13 -1008.300152 4.5456 BFGS: 155 13:58:13 -1008.984603 4.3894 BFGS: 156 13:58:13 -1009.645013 4.2298 BFGS: 157 13:58:13 -1010.280848 4.0667 BFGS: 158 13:58:14 -1010.891565 3.9001 BFGS: 159 13:58:14 -1011.476612 3.7299 BFGS: 160 13:58:14 -1012.035426 3.5560 BFGS: 161 13:58:14 -1012.567435 3.3784 BFGS: 162 13:58:14 -1013.072059 3.1971 BFGS: 163 13:58:14 -1013.548706 3.0119 BFGS: 164 13:58:14 -1013.996775 2.8228 BFGS: 165 13:58:14 -1014.415654 2.6297 BFGS: 166 13:58:14 -1014.804721 2.4327 BFGS: 167 13:58:14 -1015.163345 2.2315 BFGS: 168 13:58:14 -1015.490881 2.0262 BFGS: 169 13:58:14 -1015.786675 1.8167 BFGS: 170 13:58:15 -1016.052832 1.6264 BFGS: 171 13:58:15 -1016.286891 1.4085 BFGS: 172 13:58:15 -1016.487203 1.1862 BFGS: 173 13:58:15 -1016.653067 0.9594 BFGS: 174 13:58:15 -1016.783771 0.7281 BFGS: 175 13:58:15 -1016.878590 0.4923 BFGS: 176 13:58:15 -1016.936788 0.2519 BFGS: 177 13:58:15 -1016.957613 0.0412 BFGS: 178 13:58:15 -1016.957662 0.0340 BFGS: 179 13:58:15 -1016.957664 0.0299 BFGS: 180 13:58:15 -1016.957671 0.0001 BFGS: 181 13:58:15 -1016.957671 0.0000 BFGS: 182 13:58:16 -1016.957671 0.0000 BFGS: 183 13:58:16 -1016.957671 0.0000 Minimization converged after 183 steps. Maximum force component: 2.0996778129824445e-10 eV/Angstrom Maximum stress component: 2.9221740435590077e-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 2.22395273e-32] [5.55901454e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.59014543e-02 0.00000000e+00] [5.00000000e-01 9.44098546e-01 5.00000000e-01] [0.00000000e+00 4.44098546e-01 5.00000000e-01] [5.00000000e-01 5.55901454e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.59014543e-02] [5.00000000e-01 5.00000000e-01 9.44098546e-01] [5.00000000e-01 5.55988182e-33 4.44098546e-01] [2.44805016e-33 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] [5.25465378e-33 5.55901454e-01 5.00000000e-01] [5.00000000e-01 4.44098546e-01 0.00000000e+00] [4.44098546e-01 6.90021048e-33 5.00000000e-01] [5.55901454e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.55901454e-01] [8.20981647e-33 5.00000000e-01 4.44098546e-01] [5.59014543e-02 5.00000000e-01 5.00000000e-01] [9.44098546e-01 3.27251947e-33 6.72984718e-33] [0.00000000e+00 9.44098546e-01 9.92836040e-34] [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 4.76561299e-33 9.44098546e-01]] cellpar = Cell([[7.759307142561841, 3.0287406987632145e-33, -1.105285430574335e-32], [8.245381868543194e-33, 7.759307142561841, -3.73599354210825e-18], [1.1032233231310543e-32, -3.735993542108245e-18, 7.759307142561841]]) forces = [[-6.63109856e-30 5.61092955e-30 -9.18152108e-30] [ 3.57059153e-30 -1.53025351e-29 7.65126757e-30] [ 3.37612182e-29 -6.66297884e-30 3.76187322e-30] [-9.78697406e-63 -1.02016901e-30 -6.12101406e-30] [-1.22420281e-29 1.02016901e-29 -2.04033802e-30] [-3.44307041e-30 -2.53767041e-29 -7.77878870e-30] [-1.12218591e-29 -9.94664784e-30 -2.16785914e-30] [-2.04033802e-30 -2.04033802e-30 -7.14118307e-30] [-3.06050703e-30 1.02016901e-29 -9.18152108e-30] [ 6.88614081e-30 -1.68327887e-29 9.30904221e-30] [ 5.61092955e-30 -1.04567323e-29 9.43656334e-30] [ 4.08067604e-30 2.44840562e-29 -1.53025351e-30] [-1.32621971e-29 5.61092955e-30 -1.32621971e-29] [-2.14235492e-29 -1.53025351e-29 -7.14118307e-30] [ 3.46857463e-29 2.04033802e-29 -4.08067604e-30] [-6.63109856e-30 -3.53871125e-30 -8.67143658e-30] [-2.09967781e-10 2.04033802e-30 -2.65243942e-29] [ 2.09967781e-10 8.19738046e-44 -3.26454083e-29] [ 2.09967781e-10 1.63227042e-29 8.16135208e-30] [-2.09967781e-10 1.22420281e-29 3.06050703e-29] [-1.83630422e-29 -2.09967781e-10 7.66123768e-29] [ 2.04033802e-29 2.09967781e-10 -1.41903193e-28] [ 8.16135208e-30 2.09967781e-10 2.96080592e-30] [ 1.63227042e-29 -2.09967781e-10 1.21499813e-28] [ 1.42823661e-29 1.27620827e-28 -2.09967781e-10] [ 1.63227042e-29 -1.17419137e-28 2.09967781e-10] [ 5.30487885e-29 -8.68140669e-29 2.09967781e-10] [-2.04033802e-30 1.15378799e-28 -2.09967781e-10] [ 1.68327887e-29 -2.09967781e-10 1.05177109e-28] [ 1.42823661e-29 2.09967781e-10 -1.05177109e-28] [ 2.44840562e-29 2.09967781e-10 -8.06930529e-29] [-2.65243942e-29 -2.09967781e-10 9.29350810e-29] [-2.09967781e-10 2.95849013e-29 -3.67260843e-29] [ 2.09967781e-10 -4.08067604e-30 1.02016901e-29] [ 2.09967781e-10 1.53025351e-29 -2.04033802e-30] [-2.09967781e-10 8.16135208e-30 4.48874364e-29] [-2.65243942e-29 -1.16398968e-28 2.09967781e-10] [ 2.44840562e-29 1.41903193e-28 -2.09967781e-10] [ 2.04033802e-29 1.45983869e-28 -2.09967781e-10] [-2.85647323e-29 -1.19459475e-28 2.09967781e-10] [-2.09967781e-10 -2.44840562e-29 2.04033802e-30] [ 2.09967781e-10 4.59076054e-30 6.12101406e-29] [-4.08067604e-29 -2.09967781e-10 3.58056164e-29] [-1.27521126e-29 2.09967781e-10 -1.36802348e-28] [-1.58126196e-29 1.30171250e-28 -2.09967781e-10] [-2.04033802e-30 -1.01096433e-28 2.09967781e-10] [ 2.24437182e-29 -2.09967781e-10 3.78459545e-29] [-2.44840562e-29 2.09967781e-10 -1.21499813e-28] [ 2.09967781e-10 -2.04033802e-30 2.04033802e-29] [-2.09967781e-10 2.24437182e-29 4.48874364e-29] [-1.42823661e-29 8.47737289e-29 -2.09967781e-10] [ 2.04033802e-29 -1.05177109e-28 2.09967781e-10] [-2.09967781e-10 1.42823661e-29 3.67260843e-29] [ 2.09967781e-10 3.06050703e-29 3.26454083e-29] [-1.02016901e-29 2.09967781e-10 -9.08947429e-29] [ 2.04033802e-29 -2.09967781e-10 1.21499813e-28] [ 2.09967781e-10 -1.22420281e-29 -2.44840562e-29] [-2.09967781e-10 1.93832112e-29 2.55042252e-29] [ 1.37722816e-29 -8.88544049e-29 2.09967781e-10] [-2.85647323e-29 1.32721672e-28 -2.09967781e-10] [ 2.04033802e-29 -2.09967781e-10 1.55165391e-28] [-4.08067604e-30 2.09967781e-10 -1.05177109e-28] [-6.12101406e-30 1.23540151e-28 -2.09967781e-10] [ 4.08067604e-29 -1.05177109e-28 2.09967781e-10]] stress = [ 2.92217404e-12 2.92217404e-12 2.92217404e-12 -6.68534574e-32 -1.74700152e-32 1.10883807e-50] energy per atom = -15.889963606517655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0