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 16:18:53 -251.202796 10.4756 BFGS: 1 16:18:53 -252.825715 10.5134 BFGS: 2 16:18:53 -254.409243 10.5461 BFGS: 3 16:18:53 -255.966438 10.5765 BFGS: 4 16:18:53 -257.505450 10.6051 BFGS: 5 16:18:53 -259.032816 10.6367 BFGS: 6 16:18:53 -260.551695 10.6622 BFGS: 7 16:18:53 -262.065412 10.6876 BFGS: 8 16:18:53 -263.574761 10.7106 BFGS: 9 16:18:53 -265.080093 10.7323 BFGS: 10 16:18:53 -266.582384 10.7542 BFGS: 11 16:18:53 -268.081059 10.7785 BFGS: 12 16:18:53 -269.575288 10.7966 BFGS: 13 16:18:53 -271.066454 10.8136 BFGS: 14 16:18:53 -272.555206 10.8263 BFGS: 15 16:18:53 -274.040959 10.8371 BFGS: 16 16:18:53 -275.523305 10.8466 BFGS: 17 16:18:53 -277.002270 10.8559 BFGS: 18 16:18:53 -278.477582 10.8611 BFGS: 19 16:18:53 -279.948811 10.8650 BFGS: 20 16:18:54 -281.415927 10.8661 BFGS: 21 16:18:54 -282.878602 10.8667 BFGS: 22 16:18:54 -284.336791 10.8650 BFGS: 23 16:18:54 -285.790203 10.8615 BFGS: 24 16:18:54 -287.238452 10.8544 BFGS: 25 16:18:54 -288.681153 10.8463 BFGS: 26 16:18:54 -290.117498 10.8347 BFGS: 27 16:18:54 -291.547864 10.8219 BFGS: 28 16:18:54 -292.971618 10.8053 BFGS: 29 16:18:54 -294.388216 10.7886 BFGS: 30 16:18:54 -295.797009 10.7671 BFGS: 31 16:18:54 -297.198552 10.7450 BFGS: 32 16:18:54 -298.592003 10.7186 BFGS: 33 16:18:54 -299.976557 10.6887 BFGS: 34 16:18:54 -301.351855 10.6572 BFGS: 35 16:18:54 -302.717738 10.6224 BFGS: 36 16:18:54 -304.074240 10.5849 BFGS: 37 16:18:54 -305.420399 10.5435 BFGS: 38 16:18:54 -306.756301 10.5017 BFGS: 39 16:18:54 -308.080731 10.4529 BFGS: 40 16:18:54 -309.393337 10.4006 BFGS: 41 16:18:54 -310.693827 10.3448 BFGS: 42 16:18:54 -311.981592 10.2870 BFGS: 43 16:18:54 -313.256302 10.2255 BFGS: 44 16:18:54 -314.517721 10.1588 BFGS: 45 16:18:54 -315.765245 10.0882 BFGS: 46 16:18:54 -316.998758 10.0144 BFGS: 47 16:18:54 -318.218336 9.9368 BFGS: 48 16:18:55 -319.423249 9.8546 BFGS: 49 16:18:55 -320.613241 9.7686 BFGS: 50 16:18:55 -321.787821 9.6788 BFGS: 51 16:18:55 -322.946552 9.5845 BFGS: 52 16:18:55 -324.089035 9.4885 BFGS: 53 16:18:55 -325.214497 9.3915 BFGS: 54 16:18:55 -326.322518 9.2946 BFGS: 55 16:18:55 -327.412257 9.1847 BFGS: 56 16:18:55 -328.484614 9.0734 BFGS: 57 16:18:55 -329.538807 8.9615 BFGS: 58 16:18:55 -330.574699 8.8403 BFGS: 59 16:18:55 -331.592476 8.7161 BFGS: 60 16:18:55 -332.591624 8.5857 BFGS: 61 16:18:55 -333.571955 8.4539 BFGS: 62 16:18:55 -334.532702 8.3158 BFGS: 63 16:18:55 -335.474126 8.1809 BFGS: 64 16:18:55 -336.395435 8.0386 BFGS: 65 16:18:56 -337.296824 7.8936 BFGS: 66 16:18:56 -338.178365 7.7419 BFGS: 67 16:18:56 -339.039913 7.5873 BFGS: 68 16:18:56 -339.881504 7.4292 BFGS: 69 16:18:56 -340.703184 7.2691 BFGS: 70 16:18:56 -341.504865 7.1069 BFGS: 71 16:18:56 -342.286787 6.9430 BFGS: 72 16:18:56 -343.049168 6.7759 BFGS: 73 16:18:57 -343.792303 6.6057 BFGS: 74 16:18:57 -344.516664 6.4391 BFGS: 75 16:18:57 -345.221614 6.2652 BFGS: 76 16:18:57 -345.908324 6.0894 BFGS: 77 16:18:57 -346.577089 5.9113 BFGS: 78 16:18:57 -347.228090 5.7308 BFGS: 79 16:18:58 -347.861911 5.5492 BFGS: 80 16:18:58 -348.478428 5.3681 BFGS: 81 16:18:58 -349.077405 5.1829 BFGS: 82 16:18:58 -349.658979 4.9987 BFGS: 83 16:18:58 -350.223003 4.8116 BFGS: 84 16:18:59 -350.769573 4.6225 BFGS: 85 16:18:59 -351.298952 4.4367 BFGS: 86 16:18:59 -351.810332 4.2427 BFGS: 87 16:18:59 -352.303926 4.0480 BFGS: 88 16:18:59 -352.779603 3.8490 BFGS: 89 16:18:59 -353.237534 3.6469 BFGS: 90 16:19:00 -353.677555 3.4459 BFGS: 91 16:19:00 -354.099443 3.2359 BFGS: 92 16:19:00 -354.503577 3.0248 BFGS: 93 16:19:00 -354.890324 2.8066 BFGS: 94 16:19:00 -355.259657 2.5857 BFGS: 95 16:19:00 -355.611762 2.3559 BFGS: 96 16:19:00 -355.946935 2.1221 BFGS: 97 16:19:00 -356.265014 1.8855 BFGS: 98 16:19:00 -356.565427 1.6410 BFGS: 99 16:19:01 -356.848119 1.3903 BFGS: 100 16:19:01 -357.112005 1.1341 BFGS: 101 16:19:01 -357.356502 1.1455 BFGS: 102 16:19:01 -357.580506 1.3610 BFGS: 103 16:19:01 -357.783158 1.5727 BFGS: 104 16:19:01 -357.963848 1.7750 BFGS: 105 16:19:01 -358.123375 1.9691 BFGS: 106 16:19:01 -358.262953 2.1348 BFGS: 107 16:19:01 -358.386704 2.2803 BFGS: 108 16:19:02 -358.500042 2.3779 BFGS: 109 16:19:02 -358.612189 2.4428 BFGS: 110 16:19:02 -358.730144 2.4358 BFGS: 111 16:19:02 -358.854031 2.3890 BFGS: 112 16:19:02 -358.975727 2.2927 BFGS: 113 16:19:02 -359.099209 2.1763 BFGS: 114 16:19:03 -359.224413 2.0424 BFGS: 115 16:19:03 -359.350934 1.8977 BFGS: 116 16:19:03 -359.478075 1.7456 BFGS: 117 16:19:03 -359.604819 1.5902 BFGS: 118 16:19:03 -359.730580 1.4317 BFGS: 119 16:19:04 -359.854474 1.3067 BFGS: 120 16:19:04 -359.976407 1.3189 BFGS: 121 16:19:04 -360.095518 1.3048 BFGS: 122 16:19:04 -360.211394 1.3127 BFGS: 123 16:19:04 -360.323721 1.3006 BFGS: 124 16:19:04 -360.431521 1.3029 BFGS: 125 16:19:05 -360.534601 1.2882 BFGS: 126 16:19:05 -360.632119 1.2831 BFGS: 127 16:19:05 -360.723698 1.2605 BFGS: 128 16:19:05 -360.808273 1.2433 BFGS: 129 16:19:06 -360.885792 1.2062 BFGS: 130 16:19:06 -360.955250 1.1698 BFGS: 131 16:19:06 -361.016050 1.1039 BFGS: 132 16:19:06 -361.067115 1.0242 BFGS: 133 16:19:06 -361.107190 0.9773 BFGS: 134 16:19:06 -361.130530 0.9912 BFGS: 135 16:19:06 -361.180790 0.8475 BFGS: 136 16:19:06 -361.206782 0.6703 BFGS: 137 16:19:07 -361.226605 0.4580 BFGS: 138 16:19:07 -361.241865 0.2910 BFGS: 139 16:19:07 -361.250092 0.2617 BFGS: 140 16:19:07 -361.255142 0.2633 BFGS: 141 16:19:07 -361.257668 0.2616 BFGS: 142 16:19:07 -361.259564 0.2362 BFGS: 143 16:19:08 -361.261794 0.1933 BFGS: 144 16:19:08 -361.264236 0.1364 BFGS: 145 16:19:08 -361.265783 0.0975 BFGS: 146 16:19:08 -361.266386 0.1023 BFGS: 147 16:19:09 -361.266637 0.1106 BFGS: 148 16:19:09 -361.266826 0.1231 BFGS: 149 16:19:09 -361.267056 0.1199 BFGS: 150 16:19:09 -361.267305 0.0972 BFGS: 151 16:19:10 -361.267490 0.0578 BFGS: 152 16:19:10 -361.267592 0.0232 BFGS: 153 16:19:10 -361.267636 0.0102 BFGS: 154 16:19:10 -361.267651 0.0047 BFGS: 155 16:19:11 -361.267654 0.0019 BFGS: 156 16:19:11 -361.267654 0.0016 BFGS: 157 16:19:11 -361.267654 0.0014 BFGS: 158 16:19:12 -361.267654 0.0011 BFGS: 159 16:19:12 -361.267655 0.0004 BFGS: 160 16:19:12 -361.267655 0.0002 BFGS: 161 16:19:13 -361.267655 0.0001 BFGS: 162 16:19:13 -361.267655 0.0000 BFGS: 163 16:19:13 -361.267655 0.0000 BFGS: 164 16:19:13 -361.267655 0.0000 BFGS: 165 16:19:14 -361.267655 0.0000 BFGS: 166 16:19:14 -361.267655 0.0000 BFGS: 167 16:19:14 -361.267655 0.0000 BFGS: 168 16:19:14 -361.267655 0.0000 BFGS: 169 16:19:14 -361.267655 0.0000 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