element(s): ['Al', 'Li'] AFLOW prototype label: AB_oC48_64_fg_def Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9099', '0.99870642', '0.43466642', '0.8076059', '0.24955', '0.50074752', '0.27177758', '0.19240357', '0.99338159', '0.11659199', '0.38316363', '0.0011152447'] model name: MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Li', 'Li', 'Li'] representative atom coordinates = [[0. 0.50074752 0.27177758] [0.61659199 0.88316363 0.00111524] [0.8076059 0. 0. ] [0.25 0.24955 0.25 ] [0. 0.19240357 0.99338159]] spacegroup = 64 cell = [[12.9099, 0, 0], [0, 12.8932, 0], [0, 0, 5.6115]] ========================================= Step Time Energy fmax BFGS: 0 16:15:35 -112.116518 0.6506 BFGS: 1 16:15:35 -112.235111 0.5961 BFGS: 2 16:15:35 -112.740252 0.5648 BFGS: 3 16:15:35 -113.080519 0.6437 BFGS: 4 16:15:35 -113.309346 0.7840 BFGS: 5 16:15:35 -113.479915 0.8242 BFGS: 6 16:15:35 -113.623414 0.7881 BFGS: 7 16:15:35 -113.756025 0.6955 BFGS: 8 16:15:35 -113.886109 0.5650 BFGS: 9 16:15:35 -114.015837 0.5500 BFGS: 10 16:15:35 -114.143467 0.5353 BFGS: 11 16:15:35 -114.261371 0.5219 BFGS: 12 16:15:35 -114.364758 0.5101 BFGS: 13 16:15:35 -114.458502 0.5295 BFGS: 14 16:15:35 -114.549722 0.6531 BFGS: 15 16:15:35 -114.642675 0.7641 BFGS: 16 16:15:35 -114.739229 0.8647 BFGS: 17 16:15:35 -114.840205 0.9567 BFGS: 18 16:15:35 -114.946065 1.0410 BFGS: 19 16:15:35 -115.057153 1.1175 BFGS: 20 16:15:35 -115.173723 1.1856 BFGS: 21 16:15:35 -115.295905 1.2440 BFGS: 22 16:15:35 -115.423718 1.2916 BFGS: 23 16:15:35 -115.556677 1.3274 BFGS: 24 16:15:35 -115.694025 1.3509 BFGS: 25 16:15:35 -115.835446 1.3620 BFGS: 26 16:15:35 -115.981408 1.3597 BFGS: 27 16:15:35 -116.131821 1.3435 BFGS: 28 16:15:35 -116.286071 1.3136 BFGS: 29 16:15:35 -116.443808 1.2704 BFGS: 30 16:15:35 -116.604785 1.2146 BFGS: 31 16:15:35 -116.768711 1.1435 BFGS: 32 16:15:35 -116.932674 1.0467 BFGS: 33 16:15:35 -117.103133 0.9327 BFGS: 34 16:15:35 -117.278432 0.8041 BFGS: 35 16:15:35 -117.458481 0.6644 BFGS: 36 16:15:36 -117.643111 0.5903 BFGS: 37 16:15:36 -117.832191 0.6154 BFGS: 38 16:15:36 -118.024577 0.6217 BFGS: 39 16:15:36 -118.205332 0.6200 BFGS: 40 16:15:36 -118.387494 0.6015 BFGS: 41 16:15:36 -118.554173 0.5564 BFGS: 42 16:15:36 -118.693482 0.5250 BFGS: 43 16:15:36 -118.818619 0.5732 BFGS: 44 16:15:36 -118.944196 0.6013 BFGS: 45 16:15:36 -119.095920 0.6074 BFGS: 46 16:15:36 -119.261301 0.5741 BFGS: 47 16:15:36 -119.386107 0.5176 BFGS: 48 16:15:36 -119.482753 0.4517 BFGS: 49 16:15:36 -119.561000 0.3820 BFGS: 50 16:15:36 -119.628083 0.3702 BFGS: 51 16:15:36 -119.687456 0.3610 BFGS: 52 16:15:36 -119.739512 0.3517 BFGS: 53 16:15:36 -119.783087 0.3421 BFGS: 54 16:15:36 -119.816754 0.3324 BFGS: 55 16:15:36 -119.840159 0.3227 BFGS: 56 16:15:36 -119.855710 0.3134 BFGS: 57 16:15:36 -119.869760 0.3055 BFGS: 58 16:15:36 -119.886982 0.2985 BFGS: 59 16:15:36 -119.906997 0.2920 BFGS: 60 16:15:36 -119.928562 0.2855 BFGS: 61 16:15:36 -119.950786 0.2788 BFGS: 62 16:15:36 -119.973133 0.2718 BFGS: 63 16:15:36 -119.995280 0.2646 BFGS: 64 16:15:36 -120.017027 0.2571 BFGS: 65 16:15:36 -120.038249 0.2495 BFGS: 66 16:15:36 -120.058865 0.2416 BFGS: 67 16:15:36 -120.078827 0.2335 BFGS: 68 16:15:36 -120.098108 0.2253 BFGS: 69 16:15:36 -120.116700 0.2168 BFGS: 70 16:15:36 -120.134603 0.2081 BFGS: 71 16:15:36 -120.151826 0.1993 BFGS: 72 16:15:36 -120.168387 0.1902 BFGS: 73 16:15:36 -120.184304 0.1810 BFGS: 74 16:15:36 -120.199600 0.1716 BFGS: 75 16:15:36 -120.214301 0.1619 BFGS: 76 16:15:36 -120.228433 0.1521 BFGS: 77 16:15:36 -120.242026 0.1534 BFGS: 78 16:15:36 -120.255113 0.1596 BFGS: 79 16:15:36 -120.267729 0.1653 BFGS: 80 16:15:36 -120.279915 0.1703 BFGS: 81 16:15:36 -120.291715 0.1746 BFGS: 82 16:15:36 -120.303179 0.1781 BFGS: 83 16:15:36 -120.314362 0.1808 BFGS: 84 16:15:36 -120.325326 0.1826 BFGS: 85 16:15:36 -120.336135 0.1834 BFGS: 86 16:15:37 -120.346859 0.1831 BFGS: 87 16:15:37 -120.357570 0.1816 BFGS: 88 16:15:37 -120.368342 0.1788 BFGS: 89 16:15:37 -120.379244 0.1744 BFGS: 90 16:15:37 -120.390346 0.1684 BFGS: 91 16:15:37 -120.401708 0.1605 BFGS: 92 16:15:37 -120.413383 0.1504 BFGS: 93 16:15:37 -120.425412 0.1376 BFGS: 94 16:15:37 -120.437855 0.1224 BFGS: 95 16:15:37 -120.450595 0.1205 BFGS: 96 16:15:37 -120.463647 0.1237 BFGS: 97 16:15:37 -120.476968 0.1248 BFGS: 98 16:15:37 -120.488006 0.1203 BFGS: 99 16:15:37 -120.492450 0.1130 BFGS: 100 16:15:37 -120.498582 0.1007 BFGS: 101 16:15:37 -120.502320 0.0943 BFGS: 102 16:15:37 -120.506871 0.0889 BFGS: 103 16:15:37 -120.512538 0.0836 BFGS: 104 16:15:37 -120.520357 0.0766 BFGS: 105 16:15:37 -120.530057 0.0677 BFGS: 106 16:15:37 -120.540881 0.0569 BFGS: 107 16:15:37 -120.551880 0.0500 BFGS: 108 16:15:37 -120.561638 0.0547 BFGS: 109 16:15:37 -120.567981 0.0686 BFGS: 110 16:15:37 -120.570908 0.0707 BFGS: 111 16:15:37 -120.575598 0.0665 BFGS: 112 16:15:37 -120.578928 0.0581 BFGS: 113 16:15:37 -120.584824 0.0518 BFGS: 114 16:15:37 -120.593706 0.0559 BFGS: 115 16:15:38 -120.605489 0.0493 BFGS: 116 16:15:38 -120.614118 0.0538 BFGS: 117 16:15:38 -120.618855 0.0537 BFGS: 118 16:15:38 -120.619773 0.0527 BFGS: 119 16:15:38 -120.620629 0.0499 BFGS: 120 16:15:38 -120.621663 0.0484 BFGS: 121 16:15:38 -120.622983 0.0438 BFGS: 122 16:15:38 -120.624683 0.0457 BFGS: 123 16:15:38 -120.626565 0.0465 BFGS: 124 16:15:38 -120.628230 0.0499 BFGS: 125 16:15:38 -120.629113 0.0512 BFGS: 126 16:15:38 -120.629395 0.0530 BFGS: 127 16:15:38 -120.629635 0.0536 BFGS: 128 16:15:38 -120.630068 0.0547 BFGS: 129 16:15:38 -120.631036 0.0566 BFGS: 130 16:15:38 -120.633644 0.0616 BFGS: 131 16:15:38 -120.636347 0.0601 BFGS: 132 16:15:38 -120.639067 0.0540 BFGS: 133 16:15:38 -120.641939 0.0464 BFGS: 134 16:15:38 -120.644475 0.0389 BFGS: 135 16:15:38 -120.645625 0.0417 BFGS: 136 16:15:38 -120.646054 0.0391 BFGS: 137 16:15:38 -120.647534 0.0356 BFGS: 138 16:15:38 -120.649957 0.0293 BFGS: 139 16:15:38 -120.653069 0.0299 BFGS: 140 16:15:38 -120.655777 0.0268 BFGS: 141 16:15:38 -120.657970 0.0220 BFGS: 142 16:15:38 -120.659692 0.0164 BFGS: 143 16:15:38 -120.660903 0.0109 BFGS: 144 16:15:38 -120.661565 0.0050 BFGS: 145 16:15:38 -120.661683 0.0042 BFGS: 146 16:15:38 -120.661685 0.0043 BFGS: 147 16:15:38 -120.661686 0.0043 BFGS: 148 16:15:38 -120.661686 0.0043 BFGS: 149 16:15:38 -120.661689 0.0042 BFGS: 150 16:15:38 -120.661695 0.0040 BFGS: 151 16:15:38 -120.661709 0.0034 BFGS: 152 16:15:38 -120.661731 0.0021 BFGS: 153 16:15:38 -120.661751 0.0012 BFGS: 154 16:15:38 -120.661759 0.0004 BFGS: 155 16:15:38 -120.661760 0.0001 BFGS: 156 16:15:38 -120.661761 0.0000 BFGS: 157 16:15:38 -120.661761 0.0000 BFGS: 158 16:15:38 -120.661761 0.0000 BFGS: 159 16:15:39 -120.661761 0.0000 BFGS: 160 16:15:39 -120.661761 0.0000 BFGS: 161 16:15:39 -120.661761 0.0000 Minimization converged after 161 steps. Maximum force component: 1.0065549921907013e-09 eV/Angstrom Maximum stress component: 4.255352007893267e-11 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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 5.71093836e-01 2.15883016e-01] [0.00000000e+00 9.28906164e-01 7.15883016e-01] [2.52437412e-35 7.10938363e-02 2.84116984e-01] [4.87007295e-35 4.28906164e-01 7.84116984e-01] [5.00000000e-01 7.10938363e-02 2.15883016e-01] [5.00000000e-01 4.28906164e-01 7.15883016e-01] [5.00000000e-01 5.71093836e-01 2.84116984e-01] [5.00000000e-01 9.28906164e-01 7.84116984e-01] [6.56093202e-01 8.81199704e-01 1.02209306e-01] [3.43906798e-01 6.18800296e-01 6.02209306e-01] [3.43906798e-01 3.81199704e-01 3.97790694e-01] [6.56093202e-01 1.18800296e-01 8.97790694e-01] [1.56093202e-01 3.81199704e-01 1.02209306e-01] [8.43906798e-01 1.18800296e-01 6.02209306e-01] [8.43906798e-01 8.81199704e-01 3.97790694e-01] [1.56093202e-01 6.18800296e-01 8.97790694e-01] [3.43906798e-01 1.18800296e-01 8.97790694e-01] [6.56093202e-01 3.81199704e-01 3.97790694e-01] [6.56093202e-01 6.18800296e-01 6.02209306e-01] [3.43906798e-01 8.81199704e-01 1.02209306e-01] [8.43906798e-01 6.18800296e-01 8.97790694e-01] [1.56093202e-01 8.81199704e-01 3.97790694e-01] [1.56093202e-01 1.18800296e-01 6.02209306e-01] [8.43906798e-01 3.81199704e-01 1.02209306e-01] [8.52542629e-01 1.37774706e-16 7.91391268e-17] [1.47457371e-01 5.00000000e-01 5.00000000e-01] [3.52542629e-01 5.00000000e-01 7.91391268e-17] [6.47457371e-01 1.37774706e-16 5.00000000e-01] [1.47457371e-01 1.37774706e-16 7.91391268e-17] [8.52542629e-01 5.00000000e-01 5.00000000e-01] [6.47457371e-01 5.00000000e-01 7.91391268e-17] [3.52542629e-01 1.37774706e-16 5.00000000e-01] [2.50000000e-01 1.99964241e-01 2.50000000e-01] [7.50000000e-01 3.00035759e-01 7.50000000e-01] [7.50000000e-01 6.99964241e-01 2.50000000e-01] [2.50000000e-01 8.00035759e-01 7.50000000e-01] [7.50000000e-01 8.00035759e-01 7.50000000e-01] [2.50000000e-01 6.99964241e-01 2.50000000e-01] [2.50000000e-01 3.00035759e-01 7.50000000e-01] [7.50000000e-01 1.99964241e-01 2.50000000e-01] [0.00000000e+00 2.25659158e-01 9.37570453e-01] [5.20523592e-37 2.74340842e-01 4.37570453e-01] [5.94680744e-37 7.25659158e-01 5.62429547e-01] [0.00000000e+00 7.74340842e-01 6.24295474e-02] [5.00000000e-01 7.25659158e-01 9.37570453e-01] [5.00000000e-01 7.74340842e-01 4.37570453e-01] [5.00000000e-01 2.25659158e-01 5.62429547e-01] [5.00000000e-01 2.74340842e-01 6.24295474e-02]] cellpar = Cell([[11.861716160376726, -1.485006611797293e-36, 0.0], [3.276101869490919e-36, 11.831357240604499, 0.0], [0.0, 0.0, 5.722347180388633]]) forces = [[-5.32468807e-47 -1.92296483e-10 4.87268196e-10] [-1.46206940e-31 1.92296483e-10 4.87268196e-10] [-5.32468807e-47 -1.92296483e-10 -4.87268196e-10] [ 5.32468807e-47 1.92296483e-10 -4.87268196e-10] [ 7.31034699e-32 -1.92296483e-10 4.87268196e-10] [-7.31034699e-32 1.92296483e-10 4.87268196e-10] [-5.32468807e-47 -1.92296483e-10 -4.87268196e-10] [ 5.32468807e-47 1.92296483e-10 -4.87268196e-10] [ 1.00655499e-09 -3.84701971e-10 -5.53684978e-10] [-1.00655499e-09 3.84701971e-10 -5.53684978e-10] [-1.00655499e-09 -3.84701971e-10 5.53684978e-10] [ 1.00655499e-09 3.84701971e-10 5.53684978e-10] [ 1.00655499e-09 -3.84701971e-10 -5.53684978e-10] [-1.00655499e-09 3.84701971e-10 -5.53684978e-10] [-1.00655499e-09 -3.84701971e-10 5.53684978e-10] [ 1.00655499e-09 3.84701971e-10 5.53684978e-10] [-1.00655499e-09 3.84701971e-10 5.53684978e-10] [ 1.00655499e-09 -3.84701971e-10 5.53684978e-10] [ 1.00655499e-09 3.84701971e-10 -5.53684978e-10] [-1.00655499e-09 -3.84701971e-10 -5.53684978e-10] [-1.00655499e-09 3.84701971e-10 5.53684978e-10] [ 1.00655499e-09 -3.84701971e-10 5.53684978e-10] [ 1.00655499e-09 3.84701971e-10 -5.53684978e-10] [-1.00655499e-09 -3.84701971e-10 -5.53684978e-10] [-8.75847445e-10 1.09650175e-46 -1.76333437e-32] [ 8.75847445e-10 9.11454608e-33 0.00000000e+00] [-8.75847445e-10 1.09650175e-46 0.00000000e+00] [ 8.75847445e-10 -1.09650175e-46 0.00000000e+00] [ 8.75847445e-10 -1.09650175e-46 8.81667183e-33] [-8.75847445e-10 -1.36718191e-32 0.00000000e+00] [ 8.75847445e-10 -1.09650175e-46 0.00000000e+00] [-8.75847445e-10 1.09650175e-46 0.00000000e+00] [-1.16965552e-30 -7.33138279e-10 -2.82133499e-31] [ 4.56896687e-31 7.33138279e-10 2.82133499e-31] [ 1.16965552e-30 -7.33138279e-10 -4.23200248e-31] [ 2.03005931e-46 7.33138279e-10 0.00000000e+00] [ 1.59228495e-30 7.33138279e-10 -7.05333746e-32] [ 1.16965552e-30 -7.33138279e-10 2.82133499e-31] [ 2.33931104e-30 7.33138279e-10 3.87933560e-31] [ 9.13793374e-32 -7.33138279e-10 2.82133499e-31] [ 2.44492693e-46 8.82964118e-10 -6.48194021e-11] [-2.44492693e-46 -8.82964118e-10 -6.48194021e-11] [ 2.44492693e-46 8.82964118e-10 6.48194021e-11] [-2.44492693e-46 -8.82964118e-10 6.48194021e-11] [ 2.44492693e-46 8.82964118e-10 -6.48194021e-11] [-2.44492693e-46 -8.82964118e-10 -6.48194021e-11] [ 2.44492693e-46 8.82964118e-10 6.48194021e-11] [-2.44492693e-46 -8.82964118e-10 6.48194021e-11]] stress = [-3.32681354e-11 -3.00109286e-11 -4.25535201e-11 0.00000000e+00 0.00000000e+00 9.44403276e-49] energy per atom = -2.513786677549347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0