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 21:27:32 -112.116518 0.650582 BFGS: 1 21:27:32 -112.235111 0.596107 BFGS: 2 21:27:32 -112.740252 0.564831 BFGS: 3 21:27:32 -113.080519 0.643704 BFGS: 4 21:27:32 -113.309346 0.784035 BFGS: 5 21:27:32 -113.479915 0.824210 BFGS: 6 21:27:32 -113.623414 0.788126 BFGS: 7 21:27:32 -113.756025 0.695513 BFGS: 8 21:27:32 -113.886109 0.564975 BFGS: 9 21:27:32 -114.015837 0.549955 BFGS: 10 21:27:32 -114.143467 0.535295 BFGS: 11 21:27:32 -114.261371 0.521944 BFGS: 12 21:27:32 -114.364758 0.510110 BFGS: 13 21:27:32 -114.458502 0.529541 BFGS: 14 21:27:32 -114.549722 0.653117 BFGS: 15 21:27:32 -114.642675 0.764140 BFGS: 16 21:27:32 -114.739229 0.864703 BFGS: 17 21:27:33 -114.840205 0.956685 BFGS: 18 21:27:33 -114.946065 1.040962 BFGS: 19 21:27:33 -115.057153 1.117495 BFGS: 20 21:27:33 -115.173723 1.185566 BFGS: 21 21:27:33 -115.295905 1.244038 BFGS: 22 21:27:33 -115.423718 1.291630 BFGS: 23 21:27:33 -115.556677 1.327397 BFGS: 24 21:27:33 -115.694025 1.350878 BFGS: 25 21:27:33 -115.835446 1.362041 BFGS: 26 21:27:33 -115.981408 1.359729 BFGS: 27 21:27:33 -116.131821 1.343471 BFGS: 28 21:27:33 -116.286071 1.313566 BFGS: 29 21:27:33 -116.443808 1.270384 BFGS: 30 21:27:33 -116.604785 1.214574 BFGS: 31 21:27:33 -116.768711 1.143488 BFGS: 32 21:27:33 -116.932674 1.046676 BFGS: 33 21:27:33 -117.103133 0.932655 BFGS: 34 21:27:33 -117.278432 0.804130 BFGS: 35 21:27:33 -117.458481 0.664406 BFGS: 36 21:27:33 -117.643111 0.590300 BFGS: 37 21:27:33 -117.832191 0.615404 BFGS: 38 21:27:33 -118.024577 0.621739 BFGS: 39 21:27:33 -118.205332 0.620030 BFGS: 40 21:27:33 -118.387494 0.601542 BFGS: 41 21:27:33 -118.554173 0.556387 BFGS: 42 21:27:33 -118.693482 0.524953 BFGS: 43 21:27:33 -118.818619 0.573232 BFGS: 44 21:27:33 -118.944196 0.601288 BFGS: 45 21:27:33 -119.095920 0.607388 BFGS: 46 21:27:33 -119.261301 0.574074 BFGS: 47 21:27:33 -119.386107 0.517586 BFGS: 48 21:27:33 -119.482753 0.451724 BFGS: 49 21:27:33 -119.561000 0.381952 BFGS: 50 21:27:33 -119.628083 0.370193 BFGS: 51 21:27:33 -119.687456 0.361035 BFGS: 52 21:27:33 -119.739512 0.351699 BFGS: 53 21:27:33 -119.783087 0.342147 BFGS: 54 21:27:33 -119.816754 0.332407 BFGS: 55 21:27:33 -119.840159 0.322670 BFGS: 56 21:27:33 -119.855710 0.313430 BFGS: 57 21:27:33 -119.869760 0.305456 BFGS: 58 21:27:33 -119.886982 0.298542 BFGS: 59 21:27:33 -119.906997 0.292024 BFGS: 60 21:27:33 -119.928562 0.285485 BFGS: 61 21:27:34 -119.950786 0.278759 BFGS: 62 21:27:34 -119.973133 0.271795 BFGS: 63 21:27:34 -119.995280 0.264589 BFGS: 64 21:27:34 -120.017027 0.257148 BFGS: 65 21:27:34 -120.038249 0.249485 BFGS: 66 21:27:34 -120.058865 0.241611 BFGS: 67 21:27:34 -120.078827 0.233534 BFGS: 68 21:27:34 -120.098108 0.225259 BFGS: 69 21:27:34 -120.116700 0.216789 BFGS: 70 21:27:34 -120.134603 0.208126 BFGS: 71 21:27:34 -120.151826 0.199272 BFGS: 72 21:27:34 -120.168387 0.190225 BFGS: 73 21:27:34 -120.184304 0.180985 BFGS: 74 21:27:34 -120.199600 0.171551 BFGS: 75 21:27:34 -120.214301 0.161921 BFGS: 76 21:27:34 -120.228433 0.152096 BFGS: 77 21:27:34 -120.242026 0.153416 BFGS: 78 21:27:34 -120.255113 0.159629 BFGS: 79 21:27:34 -120.267729 0.165269 BFGS: 80 21:27:34 -120.279915 0.170275 BFGS: 81 21:27:34 -120.291715 0.174585 BFGS: 82 21:27:34 -120.303179 0.178131 BFGS: 83 21:27:34 -120.314362 0.180841 BFGS: 84 21:27:34 -120.325326 0.182636 BFGS: 85 21:27:34 -120.336135 0.183427 BFGS: 86 21:27:34 -120.346859 0.183119 BFGS: 87 21:27:34 -120.357570 0.181603 BFGS: 88 21:27:34 -120.368342 0.178752 BFGS: 89 21:27:34 -120.379244 0.174417 BFGS: 90 21:27:34 -120.390346 0.168415 BFGS: 91 21:27:34 -120.401708 0.160511 BFGS: 92 21:27:34 -120.413383 0.150397 BFGS: 93 21:27:34 -120.425412 0.137641 BFGS: 94 21:27:34 -120.437855 0.122363 BFGS: 95 21:27:34 -120.450595 0.120522 BFGS: 96 21:27:34 -120.463647 0.123681 BFGS: 97 21:27:34 -120.476968 0.124832 BFGS: 98 21:27:34 -120.488006 0.120288 BFGS: 99 21:27:34 -120.492450 0.112994 BFGS: 100 21:27:34 -120.498582 0.100689 BFGS: 101 21:27:34 -120.502320 0.094317 BFGS: 102 21:27:34 -120.506871 0.088913 BFGS: 103 21:27:34 -120.512538 0.083584 BFGS: 104 21:27:34 -120.520357 0.076581 BFGS: 105 21:27:34 -120.530057 0.067669 BFGS: 106 21:27:35 -120.540881 0.056942 BFGS: 107 21:27:35 -120.551880 0.049962 BFGS: 108 21:27:35 -120.561638 0.054749 BFGS: 109 21:27:35 -120.567981 0.068611 BFGS: 110 21:27:35 -120.570908 0.070655 BFGS: 111 21:27:35 -120.575598 0.066545 BFGS: 112 21:27:35 -120.578928 0.058082 BFGS: 113 21:27:35 -120.584824 0.051821 BFGS: 114 21:27:35 -120.593706 0.055858 BFGS: 115 21:27:35 -120.605489 0.049312 BFGS: 116 21:27:35 -120.614118 0.053809 BFGS: 117 21:27:35 -120.618855 0.053695 BFGS: 118 21:27:35 -120.619773 0.052681 BFGS: 119 21:27:35 -120.620629 0.049900 BFGS: 120 21:27:35 -120.621663 0.048385 BFGS: 121 21:27:35 -120.622983 0.043812 BFGS: 122 21:27:35 -120.624683 0.045656 BFGS: 123 21:27:35 -120.626565 0.046460 BFGS: 124 21:27:35 -120.628230 0.049917 BFGS: 125 21:27:35 -120.629113 0.051212 BFGS: 126 21:27:35 -120.629395 0.052983 BFGS: 127 21:27:35 -120.629635 0.053599 BFGS: 128 21:27:35 -120.630068 0.054671 BFGS: 129 21:27:35 -120.631036 0.056566 BFGS: 130 21:27:35 -120.633644 0.061625 BFGS: 131 21:27:35 -120.636347 0.060144 BFGS: 132 21:27:35 -120.639067 0.053972 BFGS: 133 21:27:35 -120.641939 0.046434 BFGS: 134 21:27:35 -120.644475 0.038910 BFGS: 135 21:27:35 -120.645625 0.041678 BFGS: 136 21:27:35 -120.646054 0.039075 BFGS: 137 21:27:35 -120.647534 0.035573 BFGS: 138 21:27:35 -120.649957 0.029324 BFGS: 139 21:27:35 -120.653069 0.029873 BFGS: 140 21:27:35 -120.655777 0.026786 BFGS: 141 21:27:35 -120.657970 0.021998 BFGS: 142 21:27:35 -120.659692 0.016402 BFGS: 143 21:27:35 -120.660903 0.010873 BFGS: 144 21:27:35 -120.661565 0.005015 BFGS: 145 21:27:35 -120.661683 0.004216 BFGS: 146 21:27:35 -120.661685 0.004261 BFGS: 147 21:27:35 -120.661686 0.004294 BFGS: 148 21:27:35 -120.661686 0.004290 BFGS: 149 21:27:35 -120.661689 0.004225 BFGS: 150 21:27:36 -120.661695 0.004012 BFGS: 151 21:27:36 -120.661709 0.003362 BFGS: 152 21:27:36 -120.661731 0.002091 BFGS: 153 21:27:36 -120.661751 0.001216 BFGS: 154 21:27:36 -120.661759 0.000413 BFGS: 155 21:27:36 -120.661760 0.000073 BFGS: 156 21:27:36 -120.661761 0.000010 BFGS: 157 21:27:36 -120.661761 0.000004 BFGS: 158 21:27:36 -120.661761 0.000001 BFGS: 159 21:27:36 -120.661761 0.000000 BFGS: 160 21:27:36 -120.661761 0.000000 BFGS: 161 21:27:36 -120.661761 0.000000 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