element(s): ['Li'] AFLOW prototype label: A_oP6_51_ak Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836'] model name: MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.30413694 0.51007836]] spacegroup = 51 cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]] ========================================= Step Time Energy fmax BFGS: 0 21:00:20 -9.208320 0.653042 BFGS: 1 21:00:20 -9.217329 0.640789 BFGS: 2 21:00:20 -9.262012 0.577636 BFGS: 3 21:00:20 -9.301119 0.519903 BFGS: 4 21:00:20 -9.335970 0.476658 BFGS: 5 21:00:20 -9.368100 0.433036 BFGS: 6 21:00:20 -9.395448 0.375672 BFGS: 7 21:00:20 -9.420284 0.344423 BFGS: 8 21:00:20 -9.440061 0.281949 BFGS: 9 21:00:20 -9.456184 0.248158 BFGS: 10 21:00:21 -9.469880 0.217450 BFGS: 11 21:00:21 -9.481182 0.173821 BFGS: 12 21:00:21 -9.489796 0.139439 BFGS: 13 21:00:21 -9.496402 0.132810 BFGS: 14 21:00:21 -9.501263 0.133707 BFGS: 15 21:00:21 -9.504702 0.131610 BFGS: 16 21:00:21 -9.507269 0.125248 BFGS: 17 21:00:21 -9.509629 0.114519 BFGS: 18 21:00:21 -9.514333 0.087538 BFGS: 19 21:00:21 -9.520505 0.070532 BFGS: 20 21:00:21 -9.524284 0.073601 BFGS: 21 21:00:22 -9.525251 0.063731 BFGS: 22 21:00:22 -9.525544 0.056100 BFGS: 23 21:00:22 -9.525780 0.052708 BFGS: 24 21:00:22 -9.526724 0.060239 BFGS: 25 21:00:22 -9.528701 0.067949 BFGS: 26 21:00:22 -9.532503 0.071758 BFGS: 27 21:00:22 -9.536568 0.067256 BFGS: 28 21:00:22 -9.539902 0.058529 BFGS: 29 21:00:22 -9.542728 0.047423 BFGS: 30 21:00:22 -9.544994 0.034774 BFGS: 31 21:00:22 -9.546597 0.021017 BFGS: 32 21:00:23 -9.547425 0.008109 BFGS: 33 21:00:23 -9.547513 0.004181 BFGS: 34 21:00:23 -9.547515 0.003337 BFGS: 35 21:00:23 -9.547516 0.003125 BFGS: 36 21:00:23 -9.547516 0.003229 BFGS: 37 21:00:23 -9.547519 0.003326 BFGS: 38 21:00:23 -9.547524 0.002985 BFGS: 39 21:00:23 -9.547532 0.001703 BFGS: 40 21:00:23 -9.547539 0.002244 BFGS: 41 21:00:23 -9.547541 0.001993 BFGS: 42 21:00:23 -9.547542 0.001722 BFGS: 43 21:00:24 -9.547542 0.001729 BFGS: 44 21:00:24 -9.547543 0.001774 BFGS: 45 21:00:24 -9.547547 0.001937 BFGS: 46 21:00:24 -9.547558 0.002554 BFGS: 47 21:00:24 -9.547620 0.008442 BFGS: 48 21:00:24 -9.544963 0.054150 BFGS: 49 21:00:24 -9.547638 0.010764 BFGS: 50 21:00:24 -9.547649 0.011920 BFGS: 51 21:00:24 -9.544430 0.050420 BFGS: 52 21:00:24 -9.547672 0.013699 BFGS: 53 21:00:24 -9.547695 0.015430 BFGS: 54 21:00:25 -9.544092 0.047257 BFGS: 55 21:00:25 -9.547758 0.019152 BFGS: 56 21:00:25 -9.547604 0.040944 BFGS: 57 21:00:25 -9.547767 0.019684 BFGS: 58 21:00:25 -9.547775 0.019930 BFGS: 59 21:00:25 -9.544363 0.045413 BFGS: 60 21:00:25 -9.547149 0.051532 BFGS: 61 21:00:25 -9.545156 0.041355 BFGS: 62 21:00:25 -9.546947 0.023761 BFGS: 63 21:00:25 -9.547718 0.018121 BFGS: 64 21:00:25 -9.547744 0.018599 BFGS: 65 21:00:26 -9.547565 0.043986 BFGS: 66 21:00:26 -9.547785 0.019636 BFGS: 67 21:00:26 -9.547806 0.019584 BFGS: 68 21:00:26 -9.547769 0.034013 BFGS: 69 21:00:26 -9.547829 0.019901 BFGS: 70 21:00:26 -9.547847 0.021662 BFGS: 71 21:00:26 -9.547842 0.030302 BFGS: 72 21:00:26 -9.547861 0.025760 BFGS: 73 21:00:26 -9.547872 0.023601 BFGS: 74 21:00:26 -9.547917 0.019108 BFGS: 75 21:00:26 -9.548055 0.016145 BFGS: 76 21:00:27 -9.548408 0.016937 BFGS: 77 21:00:27 -9.548444 0.015800 BFGS: 78 21:00:27 -9.548574 0.012629 BFGS: 79 21:00:27 -9.548808 0.010978 BFGS: 80 21:00:27 -9.546018 0.030583 BFGS: 81 21:00:27 -9.548342 0.039098 BFGS: 82 21:00:27 -9.548535 0.021281 BFGS: 83 21:00:27 -9.548915 0.018581 BFGS: 84 21:00:27 -9.549023 0.015382 BFGS: 85 21:00:28 -9.549084 0.007535 BFGS: 86 21:00:28 -9.549100 0.002762 BFGS: 87 21:00:28 -9.549103 0.003017 BFGS: 88 21:00:28 -9.549105 0.002946 BFGS: 89 21:00:28 -9.549107 0.002726 BFGS: 90 21:00:28 -9.549108 0.002831 BFGS: 91 21:00:28 -9.549108 0.002972 BFGS: 92 21:00:28 -9.549111 0.004164 BFGS: 93 21:00:28 -9.549115 0.004533 BFGS: 94 21:00:28 -9.549122 0.003989 BFGS: 95 21:00:29 -9.549127 0.002146 BFGS: 96 21:00:29 -9.549129 0.000443 BFGS: 97 21:00:29 -9.549129 0.000038 BFGS: 98 21:00:29 -9.549129 0.000007 BFGS: 99 21:00:29 -9.549129 0.000000 BFGS: 100 21:00:29 -9.549129 0.000000 Minimization converged after 100 steps. Maximum force component: 6.8685134187217514e-09 eV/Angstrom Maximum stress component: 1.6273577457895196e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 3.58164683e-52 0.00000000e+00] [2.50000000e-01 3.07203825e-01 5.29316350e-01] [2.50000000e-01 6.92796175e-01 5.29316350e-01] [7.50000000e-01 3.07203825e-01 4.70683650e-01] [7.50000000e-01 6.92796175e-01 4.70683650e-01]] cellpar = Cell([[5.944954903742965, -1.3240765337810022e-35, 0.0], [1.1583228872294134e-36, 7.462390453828898, 0.0], [0.0, 0.0, 2.9760249169280364]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.06614045e-45 -6.86851342e-09 -5.08482028e-09] [ 1.83193067e-32 6.86851342e-09 -5.08482028e-09] [-1.06614045e-45 -6.86851342e-09 5.08482028e-09] [ 1.06614045e-45 6.86851342e-09 5.08482028e-09]] stress = [-1.62735775e-10 3.41341629e-11 7.90002305e-11 0.00000000e+00 0.00000000e+00 -2.77839460e-34] energy per atom = -1.591521447818896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0