element(s): ['Li', 'Si'] AFLOW prototype label: A13B4_oP34_55_a3g3h_gh Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9299', '1.901285', '0.55890995', '0.84740392', '0.47422775', '0.90486605', '0.30592319', '0.73038432', '0.15396428', '0.5835276', '0.33987795', '0.74199077', '0.40448724', '0.59003589', '0.24440705', '0.90498068', '0.10563032', '0.57332856', '0.068871894'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.84740392 0.47422775 0. ] [0.90486605 0.30592319 0. ] [0.73038432 0.15396428 0. ] [0.74199077 0.40448724 0.5 ] [0.59003589 0.24440705 0.5 ] [0.90498068 0.10563032 0.5 ] [0.5835276 0.33987795 0. ] [0.57332856 0.06887189 0.5 ]] spacegroup = 55 cell = [[7.9299, 0, 0], [0, 15.077, 0], [0, 0, 4.4321]] ========================================= Step Time Energy fmax BFGS: 0 13:26:42 -251.202796 10.475639 BFGS: 1 13:26:42 -252.825715 10.513437 BFGS: 2 13:26:43 -254.409243 10.546108 BFGS: 3 13:26:43 -255.966438 10.576490 BFGS: 4 13:26:43 -257.505450 10.605077 BFGS: 5 13:26:44 -259.032816 10.636713 BFGS: 6 13:26:44 -260.551695 10.662216 BFGS: 7 13:26:45 -262.065412 10.687602 BFGS: 8 13:26:45 -263.574761 10.710606 BFGS: 9 13:26:46 -265.080093 10.732315 BFGS: 10 13:26:46 -266.582384 10.754190 BFGS: 11 13:26:46 -268.081059 10.778523 BFGS: 12 13:26:47 -269.575288 10.796607 BFGS: 13 13:26:47 -271.066454 10.813612 BFGS: 14 13:26:48 -272.555206 10.826346 BFGS: 15 13:26:48 -274.040959 10.837060 BFGS: 16 13:26:48 -275.523305 10.846585 BFGS: 17 13:26:49 -277.002270 10.855946 BFGS: 18 13:26:49 -278.477582 10.861058 BFGS: 19 13:26:50 -279.948811 10.864991 BFGS: 20 13:26:50 -281.415927 10.866133 BFGS: 21 13:26:51 -282.878602 10.866696 BFGS: 22 13:26:51 -284.336791 10.865017 BFGS: 23 13:26:51 -285.790203 10.861536 BFGS: 24 13:26:52 -287.238452 10.854448 BFGS: 25 13:26:52 -288.681153 10.846301 BFGS: 26 13:26:53 -290.117498 10.834681 BFGS: 27 13:26:53 -291.547864 10.821906 BFGS: 28 13:26:54 -292.971618 10.805337 BFGS: 29 13:26:54 -294.388216 10.788612 BFGS: 30 13:26:54 -295.797009 10.767087 BFGS: 31 13:26:55 -297.198552 10.745043 BFGS: 32 13:26:55 -298.592003 10.718551 BFGS: 33 13:26:56 -299.976557 10.688656 BFGS: 34 13:26:56 -301.351855 10.657217 BFGS: 35 13:26:57 -302.717738 10.622366 BFGS: 36 13:26:57 -304.074240 10.584944 BFGS: 37 13:26:58 -305.420399 10.543530 BFGS: 38 13:26:58 -306.756301 10.501716 BFGS: 39 13:26:59 -308.080731 10.452864 BFGS: 40 13:26:59 -309.393337 10.400593 BFGS: 41 13:27:00 -310.693827 10.344790 BFGS: 42 13:27:00 -311.981592 10.287006 BFGS: 43 13:27:01 -313.256302 10.225540 BFGS: 44 13:27:01 -314.517721 10.158784 BFGS: 45 13:27:02 -315.765245 10.088227 BFGS: 46 13:27:02 -316.998758 10.014435 BFGS: 47 13:27:03 -318.218336 9.936837 BFGS: 48 13:27:03 -319.423249 9.854615 BFGS: 49 13:27:04 -320.613241 9.768593 BFGS: 50 13:27:04 -321.787821 9.678780 BFGS: 51 13:27:05 -322.946552 9.584453 BFGS: 52 13:27:05 -324.089035 9.488454 BFGS: 53 13:27:06 -325.214497 9.391531 BFGS: 54 13:27:06 -326.322518 9.294641 BFGS: 55 13:27:07 -327.412257 9.184677 BFGS: 56 13:27:07 -328.484614 9.073361 BFGS: 57 13:27:08 -329.538807 8.961528 BFGS: 58 13:27:08 -330.574699 8.840303 BFGS: 59 13:27:09 -331.592476 8.716124 BFGS: 60 13:27:09 -332.591624 8.585696 BFGS: 61 13:27:10 -333.571955 8.453923 BFGS: 62 13:27:10 -334.532702 8.315750 BFGS: 63 13:27:11 -335.474126 8.180939 BFGS: 64 13:27:11 -336.395435 8.038647 BFGS: 65 13:27:12 -337.296824 7.893614 BFGS: 66 13:27:12 -338.178365 7.741872 BFGS: 67 13:27:13 -339.039913 7.587343 BFGS: 68 13:27:13 -339.881504 7.429238 BFGS: 69 13:27:14 -340.703184 7.269079 BFGS: 70 13:27:15 -341.504865 7.106880 BFGS: 71 13:27:15 -342.286787 6.943042 BFGS: 72 13:27:16 -343.049168 6.775863 BFGS: 73 13:27:16 -343.792303 6.605727 BFGS: 74 13:27:17 -344.516664 6.439074 BFGS: 75 13:27:17 -345.221614 6.265183 BFGS: 76 13:27:17 -345.908324 6.089432 BFGS: 77 13:27:18 -346.577089 5.911307 BFGS: 78 13:27:18 -347.228090 5.730778 BFGS: 79 13:27:19 -347.861911 5.549156 BFGS: 80 13:27:19 -348.478428 5.368121 BFGS: 81 13:27:20 -349.077405 5.182873 BFGS: 82 13:27:20 -349.658979 4.998663 BFGS: 83 13:27:21 -350.223003 4.811608 BFGS: 84 13:27:21 -350.769573 4.622498 BFGS: 85 13:27:22 -351.298952 4.436660 BFGS: 86 13:27:22 -351.810332 4.242697 BFGS: 87 13:27:23 -352.303926 4.048033 BFGS: 88 13:27:23 -352.779603 3.849024 BFGS: 89 13:27:24 -353.237534 3.646863 BFGS: 90 13:27:24 -353.677555 3.445902 BFGS: 91 13:27:25 -354.099443 3.235910 BFGS: 92 13:27:25 -354.503577 3.024752 BFGS: 93 13:27:26 -354.890324 2.806574 BFGS: 94 13:27:26 -355.259657 2.585693 BFGS: 95 13:27:27 -355.611762 2.355931 BFGS: 96 13:27:27 -355.946935 2.122107 BFGS: 97 13:27:28 -356.265014 1.885459 BFGS: 98 13:27:28 -356.565427 1.640966 BFGS: 99 13:27:29 -356.848119 1.390294 BFGS: 100 13:27:29 -357.112005 1.134050 BFGS: 101 13:27:30 -357.356502 1.145514 BFGS: 102 13:27:30 -357.580506 1.361028 BFGS: 103 13:27:31 -357.783158 1.572722 BFGS: 104 13:27:31 -357.963848 1.774955 BFGS: 105 13:27:32 -358.123375 1.969089 BFGS: 106 13:27:32 -358.262953 2.134762 BFGS: 107 13:27:33 -358.386704 2.280306 BFGS: 108 13:27:33 -358.500042 2.377906 BFGS: 109 13:27:34 -358.612189 2.442806 BFGS: 110 13:27:34 -358.730144 2.435768 BFGS: 111 13:27:35 -358.854031 2.388981 BFGS: 112 13:27:35 -358.975727 2.292719 BFGS: 113 13:27:36 -359.099209 2.176293 BFGS: 114 13:27:36 -359.224413 2.042411 BFGS: 115 13:27:37 -359.350934 1.897697 BFGS: 116 13:27:37 -359.478075 1.745558 BFGS: 117 13:27:38 -359.604819 1.590248 BFGS: 118 13:27:39 -359.730580 1.431687 BFGS: 119 13:27:39 -359.854474 1.306692 BFGS: 120 13:27:40 -359.976407 1.318854 BFGS: 121 13:27:40 -360.095518 1.304767 BFGS: 122 13:27:41 -360.211394 1.312716 BFGS: 123 13:27:41 -360.323721 1.300621 BFGS: 124 13:27:41 -360.431521 1.302879 BFGS: 125 13:27:42 -360.534601 1.288216 BFGS: 126 13:27:42 -360.632119 1.283075 BFGS: 127 13:27:43 -360.723698 1.260490 BFGS: 128 13:27:43 -360.808273 1.243265 BFGS: 129 13:27:44 -360.885792 1.206152 BFGS: 130 13:27:45 -360.955250 1.169766 BFGS: 131 13:27:45 -361.016050 1.103862 BFGS: 132 13:27:46 -361.067115 1.024165 BFGS: 133 13:27:46 -361.107190 0.977308 BFGS: 134 13:27:47 -361.130530 0.991166 BFGS: 135 13:27:47 -361.180790 0.847511 BFGS: 136 13:27:48 -361.206782 0.670281 BFGS: 137 13:27:48 -361.226605 0.458009 BFGS: 138 13:27:49 -361.241865 0.290976 BFGS: 139 13:27:49 -361.250092 0.261651 BFGS: 140 13:27:50 -361.255142 0.263295 BFGS: 141 13:27:51 -361.257668 0.261640 BFGS: 142 13:27:51 -361.259564 0.236248 BFGS: 143 13:27:52 -361.261794 0.193317 BFGS: 144 13:27:53 -361.264236 0.136444 BFGS: 145 13:27:53 -361.265783 0.097540 BFGS: 146 13:27:54 -361.266386 0.102251 BFGS: 147 13:27:54 -361.266637 0.110615 BFGS: 148 13:27:55 -361.266826 0.123086 BFGS: 149 13:27:55 -361.267056 0.119925 BFGS: 150 13:27:56 -361.267305 0.097163 BFGS: 151 13:27:57 -361.267490 0.057837 BFGS: 152 13:27:57 -361.267592 0.023196 BFGS: 153 13:27:58 -361.267636 0.010210 BFGS: 154 13:27:58 -361.267651 0.004702 BFGS: 155 13:27:59 -361.267654 0.001880 BFGS: 156 13:28:00 -361.267654 0.001612 BFGS: 157 13:28:00 -361.267654 0.001428 BFGS: 158 13:28:01 -361.267654 0.001070 BFGS: 159 13:28:01 -361.267655 0.000445 BFGS: 160 13:28:02 -361.267655 0.000162 BFGS: 161 13:28:03 -361.267655 0.000074 BFGS: 162 13:28:03 -361.267655 0.000011 BFGS: 163 13:28:04 -361.267655 0.000002 BFGS: 164 13:28:05 -361.267655 0.000001 BFGS: 165 13:28:05 -361.267655 0.000000 BFGS: 166 13:28:06 -361.267655 0.000000 BFGS: 167 13:28:07 -361.267655 0.000000 BFGS: 168 13:28:07 -361.267655 0.000000 BFGS: 169 13:28:08 -361.267655 0.000000 Minimization converged after 169 steps. Maximum force component: 3.43251881247935e-09 eV/Angstrom Maximum stress component: 6.791536615001862e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [8.35626898e-01 5.12517981e-01 3.98541505e-35] [1.64373102e-01 4.87482019e-01 2.02750750e-35] [6.64373102e-01 1.25179805e-02 0.00000000e+00] [3.35626898e-01 9.87482019e-01 0.00000000e+00] [8.53215089e-01 3.41956592e-01 0.00000000e+00] [1.46784911e-01 6.58043408e-01 0.00000000e+00] [6.46784911e-01 8.41956592e-01 1.72104337e-35] [3.53215089e-01 1.58043408e-01 3.58320229e-35] [6.93451619e-01 1.88214416e-01 0.00000000e+00] [3.06548381e-01 8.11785584e-01 0.00000000e+00] [8.06548381e-01 6.88214416e-01 8.81373587e-36] [1.93451619e-01 3.11785584e-01 9.36497943e-36] [6.76235735e-01 4.15590366e-01 5.00000000e-01] [3.23764265e-01 5.84409634e-01 5.00000000e-01] [8.23764265e-01 9.15590366e-01 5.00000000e-01] [1.76235735e-01 8.44096340e-02 5.00000000e-01] [4.87278350e-01 2.45227519e-01 5.00000000e-01] [5.12721650e-01 7.54772481e-01 5.00000000e-01] [1.27216497e-02 7.45227519e-01 5.00000000e-01] [9.87278350e-01 2.54772481e-01 5.00000000e-01] [8.35849775e-01 9.48247149e-02 5.00000000e-01] [1.64150225e-01 9.05175285e-01 5.00000000e-01] [6.64150225e-01 5.94824715e-01 5.00000000e-01] [3.35849775e-01 4.05175285e-01 5.00000000e-01] [5.21954444e-01 3.39206277e-01 7.90776438e-36] [4.78045556e-01 6.60793723e-01 4.99842207e-36] [9.78045556e-01 8.39206277e-01 5.76212633e-36] [2.19544443e-02 1.60793723e-01 0.00000000e+00] [5.04725227e-01 7.85914186e-02 5.00000000e-01] [4.95274773e-01 9.21408581e-01 5.00000000e-01] [9.95274773e-01 5.78591419e-01 5.00000000e-01] [4.72522695e-03 4.21408581e-01 5.00000000e-01]] cellpar = Cell([[7.055271332597182, 6.873246319487645e-37, 0.0], [1.3100779657578118e-35, 13.983070040275498, 0.0], [0.0, 0.0, 3.6232636104968328]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.60563076e-09 5.16972289e-10 0.00000000e+00] [ 2.60563076e-09 -5.16972289e-10 0.00000000e+00] [ 2.60563076e-09 5.16972289e-10 0.00000000e+00] [-2.60563076e-09 -5.16972289e-10 0.00000000e+00] [-3.10754109e-10 -1.07850789e-10 0.00000000e+00] [ 3.10754109e-10 1.07850789e-10 0.00000000e+00] [ 3.10754109e-10 -1.07850789e-10 0.00000000e+00] [-3.10754109e-10 1.07850789e-10 0.00000000e+00] [ 3.92619141e-10 7.13987639e-10 0.00000000e+00] [-3.92619141e-10 -7.13987639e-10 0.00000000e+00] [-3.92619141e-10 7.13987639e-10 0.00000000e+00] [ 3.92619141e-10 -7.13987639e-10 0.00000000e+00] [ 3.03755152e-09 -1.44298405e-09 0.00000000e+00] [-3.03755152e-09 1.44298405e-09 0.00000000e+00] [-3.03755152e-09 -1.44298405e-09 0.00000000e+00] [ 3.03755152e-09 1.44298405e-09 0.00000000e+00] [-6.43830319e-11 -2.63669355e-09 0.00000000e+00] [ 6.43830319e-11 2.63669355e-09 0.00000000e+00] [ 6.43830319e-11 -2.63669355e-09 0.00000000e+00] [-6.43830319e-11 2.63669355e-09 0.00000000e+00] [ 2.55727118e-09 1.12423776e-09 0.00000000e+00] [-2.55727118e-09 -1.12423776e-09 0.00000000e+00] [-2.55727118e-09 1.12423776e-09 0.00000000e+00] [ 2.55727118e-09 -1.12423776e-09 0.00000000e+00] [-1.76433845e-09 -7.14829125e-10 0.00000000e+00] [ 1.76433845e-09 7.14829125e-10 0.00000000e+00] [ 1.76433845e-09 -7.14829125e-10 0.00000000e+00] [-1.76433845e-09 7.14829125e-10 0.00000000e+00] [-3.43251881e-09 3.05195617e-09 0.00000000e+00] [ 3.43251881e-09 -3.05195617e-09 0.00000000e+00] [ 3.43251881e-09 3.05195617e-09 0.00000000e+00] [-3.43251881e-09 -3.05195617e-09 0.00000000e+00]] stress = [ 6.37162108e-12 -6.79153662e-11 -1.61121606e-11 0.00000000e+00 0.00000000e+00 -6.39696783e-32] energy per atom = -10.625519252852271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0