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 17:04:38 -9.208320 0.6530 BFGS: 1 17:04:38 -9.217329 0.6408 BFGS: 2 17:04:38 -9.262012 0.5776 BFGS: 3 17:04:38 -9.301119 0.5199 BFGS: 4 17:04:38 -9.335970 0.4767 BFGS: 5 17:04:38 -9.368100 0.4330 BFGS: 6 17:04:38 -9.395448 0.3757 BFGS: 7 17:04:38 -9.420284 0.3444 BFGS: 8 17:04:38 -9.440061 0.2819 BFGS: 9 17:04:38 -9.456184 0.2482 BFGS: 10 17:04:38 -9.469880 0.2174 BFGS: 11 17:04:38 -9.481182 0.1738 BFGS: 12 17:04:38 -9.489796 0.1394 BFGS: 13 17:04:38 -9.496402 0.1328 BFGS: 14 17:04:38 -9.501263 0.1337 BFGS: 15 17:04:38 -9.504702 0.1316 BFGS: 16 17:04:38 -9.507269 0.1252 BFGS: 17 17:04:38 -9.509629 0.1145 BFGS: 18 17:04:38 -9.514333 0.0875 BFGS: 19 17:04:38 -9.520505 0.0705 BFGS: 20 17:04:38 -9.524284 0.0736 BFGS: 21 17:04:38 -9.525251 0.0637 BFGS: 22 17:04:38 -9.525544 0.0561 BFGS: 23 17:04:38 -9.525780 0.0527 BFGS: 24 17:04:38 -9.526724 0.0602 BFGS: 25 17:04:38 -9.528701 0.0679 BFGS: 26 17:04:38 -9.532503 0.0718 BFGS: 27 17:04:38 -9.536568 0.0673 BFGS: 28 17:04:38 -9.539902 0.0585 BFGS: 29 17:04:38 -9.542728 0.0474 BFGS: 30 17:04:38 -9.544994 0.0348 BFGS: 31 17:04:38 -9.546597 0.0210 BFGS: 32 17:04:38 -9.547425 0.0081 BFGS: 33 17:04:38 -9.547513 0.0042 BFGS: 34 17:04:38 -9.547515 0.0033 BFGS: 35 17:04:38 -9.547516 0.0031 BFGS: 36 17:04:38 -9.547516 0.0032 BFGS: 37 17:04:38 -9.547519 0.0033 BFGS: 38 17:04:38 -9.547524 0.0030 BFGS: 39 17:04:38 -9.547532 0.0017 BFGS: 40 17:04:38 -9.547539 0.0022 BFGS: 41 17:04:38 -9.547541 0.0020 BFGS: 42 17:04:38 -9.547542 0.0017 BFGS: 43 17:04:38 -9.547542 0.0017 BFGS: 44 17:04:38 -9.547543 0.0018 BFGS: 45 17:04:38 -9.547547 0.0019 BFGS: 46 17:04:38 -9.547558 0.0026 BFGS: 47 17:04:38 -9.547620 0.0084 BFGS: 48 17:04:38 -9.544963 0.0542 BFGS: 49 17:04:38 -9.547638 0.0108 BFGS: 50 17:04:38 -9.547649 0.0119 BFGS: 51 17:04:38 -9.544430 0.0504 BFGS: 52 17:04:38 -9.547672 0.0137 BFGS: 53 17:04:38 -9.547695 0.0154 BFGS: 54 17:04:38 -9.544092 0.0473 BFGS: 55 17:04:38 -9.547758 0.0192 BFGS: 56 17:04:38 -9.547604 0.0409 BFGS: 57 17:04:38 -9.547767 0.0197 BFGS: 58 17:04:38 -9.547775 0.0199 BFGS: 59 17:04:38 -9.544363 0.0454 BFGS: 60 17:04:38 -9.547149 0.0515 BFGS: 61 17:04:38 -9.545156 0.0414 BFGS: 62 17:04:38 -9.546947 0.0238 BFGS: 63 17:04:38 -9.547718 0.0181 BFGS: 64 17:04:38 -9.547744 0.0186 BFGS: 65 17:04:38 -9.547565 0.0440 BFGS: 66 17:04:38 -9.547785 0.0196 BFGS: 67 17:04:38 -9.547806 0.0196 BFGS: 68 17:04:38 -9.547769 0.0340 BFGS: 69 17:04:38 -9.547829 0.0199 BFGS: 70 17:04:38 -9.547847 0.0217 BFGS: 71 17:04:38 -9.547842 0.0303 BFGS: 72 17:04:38 -9.547861 0.0258 BFGS: 73 17:04:38 -9.547872 0.0236 BFGS: 74 17:04:38 -9.547917 0.0191 BFGS: 75 17:04:38 -9.548055 0.0161 BFGS: 76 17:04:38 -9.548408 0.0169 BFGS: 77 17:04:38 -9.548444 0.0158 BFGS: 78 17:04:38 -9.548574 0.0126 BFGS: 79 17:04:38 -9.548808 0.0110 BFGS: 80 17:04:38 -9.546018 0.0306 BFGS: 81 17:04:38 -9.548342 0.0391 BFGS: 82 17:04:38 -9.548535 0.0213 BFGS: 83 17:04:38 -9.548915 0.0186 BFGS: 84 17:04:38 -9.549023 0.0154 BFGS: 85 17:04:38 -9.549084 0.0075 BFGS: 86 17:04:38 -9.549100 0.0028 BFGS: 87 17:04:38 -9.549103 0.0030 BFGS: 88 17:04:38 -9.549105 0.0029 BFGS: 89 17:04:38 -9.549107 0.0027 BFGS: 90 17:04:38 -9.549108 0.0028 BFGS: 91 17:04:38 -9.549108 0.0030 BFGS: 92 17:04:38 -9.549111 0.0042 BFGS: 93 17:04:38 -9.549115 0.0045 BFGS: 94 17:04:38 -9.549122 0.0040 BFGS: 95 17:04:38 -9.549127 0.0021 BFGS: 96 17:04:39 -9.549129 0.0004 BFGS: 97 17:04:39 -9.549129 0.0000 BFGS: 98 17:04:39 -9.549129 0.0000 BFGS: 99 17:04:39 -9.549129 0.0000 BFGS: 100 17:04:39 -9.549129 0.0000 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