element(s): ['C', 'Mn'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.1364', '0.38645291', '0.43065832', '82.0997', '0.57007131', '0.60406666', '0.20169591', '0.91946535', '0.60110275', '0.43058485', '0.60171177', '0.70725584', '0.92922851', '0.67884298'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0.89593334 0.70169591 0.08053465] [0. 0.42992869 0.25 ] [0.89889725 0.93058485 0.39828823] [0.79274416 0.42922851 0.32115702]] spacegroup = 15 cell = [[13.1364, 0, 0], [0, 5.0766, 0], [0.77759437071438, 0, 5.6036051149803]] ========================================= Step Time Energy fmax BFGS: 0 16:41:30 -195.075081 6.8457 BFGS: 1 16:41:30 -196.720129 6.6720 BFGS: 2 16:41:30 -198.022629 6.5574 BFGS: 3 16:41:30 -199.213941 6.4776 BFGS: 4 16:41:30 -200.351046 6.4449 BFGS: 5 16:41:30 -201.454617 6.4576 BFGS: 6 16:41:30 -202.534113 6.4603 BFGS: 7 16:41:30 -203.594502 6.4551 BFGS: 8 16:41:31 -204.638663 6.4425 BFGS: 9 16:41:31 -205.668158 6.4269 BFGS: 10 16:41:31 -206.683618 6.4022 BFGS: 11 16:41:31 -207.685750 6.3723 BFGS: 12 16:41:31 -208.674690 6.3384 BFGS: 13 16:41:31 -209.650333 6.2982 BFGS: 14 16:41:31 -210.612511 6.2553 BFGS: 15 16:41:31 -211.561035 6.2053 BFGS: 16 16:41:31 -212.495172 6.1519 BFGS: 17 16:41:31 -213.414706 6.0915 BFGS: 18 16:41:31 -214.318698 6.0234 BFGS: 19 16:41:31 -215.206055 5.9492 BFGS: 20 16:41:31 -216.076336 5.8725 BFGS: 21 16:41:31 -216.929453 5.7876 BFGS: 22 16:41:31 -217.763817 5.7016 BFGS: 23 16:41:31 -218.578161 5.6391 BFGS: 24 16:41:31 -219.371943 5.5738 BFGS: 25 16:41:31 -220.144387 5.5049 BFGS: 26 16:41:31 -220.894689 5.4294 BFGS: 27 16:41:31 -221.622658 5.3466 BFGS: 28 16:41:31 -222.328870 5.2597 BFGS: 29 16:41:31 -223.011797 5.1660 BFGS: 30 16:41:31 -223.670637 5.0661 BFGS: 31 16:41:31 -224.304924 4.9616 BFGS: 32 16:41:31 -224.914444 4.8493 BFGS: 33 16:41:31 -225.498802 4.7312 BFGS: 34 16:41:31 -226.057957 4.6091 BFGS: 35 16:41:31 -226.591412 4.4786 BFGS: 36 16:41:31 -227.098922 4.3440 BFGS: 37 16:41:31 -227.580333 4.2065 BFGS: 38 16:41:31 -228.035538 4.0593 BFGS: 39 16:41:31 -228.464388 3.9071 BFGS: 40 16:41:31 -228.866788 3.7471 BFGS: 41 16:41:31 -229.242890 3.5855 BFGS: 42 16:41:31 -229.592619 3.4159 BFGS: 43 16:41:31 -229.916215 3.2404 BFGS: 44 16:41:31 -230.213823 3.0627 BFGS: 45 16:41:31 -230.485661 2.8769 BFGS: 46 16:41:31 -230.732208 2.6880 BFGS: 47 16:41:31 -230.953798 2.4935 BFGS: 48 16:41:31 -231.150845 2.2944 BFGS: 49 16:41:31 -231.323983 2.0920 BFGS: 50 16:41:32 -231.474001 1.8877 BFGS: 51 16:41:32 -231.601903 1.6814 BFGS: 52 16:41:32 -231.708748 1.4739 BFGS: 53 16:41:32 -231.795774 1.2629 BFGS: 54 16:41:32 -231.864632 1.0522 BFGS: 55 16:41:32 -231.917355 0.8446 BFGS: 56 16:41:32 -231.956374 0.6407 BFGS: 57 16:41:32 -231.984913 0.5974 BFGS: 58 16:41:32 -232.007097 0.7009 BFGS: 59 16:41:32 -232.027642 0.7731 BFGS: 60 16:41:32 -232.050388 0.8096 BFGS: 61 16:41:32 -232.077216 0.8011 BFGS: 62 16:41:32 -232.108385 0.7496 BFGS: 63 16:41:32 -232.142786 0.6232 BFGS: 64 16:41:32 -232.168406 0.4675 BFGS: 65 16:41:32 -232.183475 0.2631 BFGS: 66 16:41:32 -232.187769 0.2108 BFGS: 67 16:41:32 -232.190026 0.2400 BFGS: 68 16:41:32 -232.193095 0.2432 BFGS: 69 16:41:32 -232.197833 0.2299 BFGS: 70 16:41:32 -232.206375 0.2007 BFGS: 71 16:41:32 -232.214695 0.1695 BFGS: 72 16:41:32 -232.222221 0.1442 BFGS: 73 16:41:32 -232.228729 0.1273 BFGS: 74 16:41:32 -232.234214 0.1278 BFGS: 75 16:41:32 -232.239046 0.1146 BFGS: 76 16:41:32 -232.243142 0.1146 BFGS: 77 16:41:32 -232.246440 0.0647 BFGS: 78 16:41:32 -232.247729 0.0347 BFGS: 79 16:41:32 -232.247905 0.0203 BFGS: 80 16:41:32 -232.247920 0.0156 BFGS: 81 16:41:32 -232.247934 0.0085 BFGS: 82 16:41:32 -232.247944 0.0058 BFGS: 83 16:41:32 -232.247949 0.0035 BFGS: 84 16:41:32 -232.247951 0.0028 BFGS: 85 16:41:32 -232.247951 0.0023 BFGS: 86 16:41:32 -232.247952 0.0018 BFGS: 87 16:41:32 -232.247953 0.0011 BFGS: 88 16:41:33 -232.247953 0.0008 BFGS: 89 16:41:33 -232.247953 0.0003 BFGS: 90 16:41:33 -232.247953 0.0001 BFGS: 91 16:41:33 -232.247953 0.0000 BFGS: 92 16:41:33 -232.247953 0.0000 BFGS: 93 16:41:33 -232.247953 0.0000 BFGS: 94 16:41:33 -232.247953 0.0000 BFGS: 95 16:41:33 -232.247953 0.0000 BFGS: 96 16:41:33 -232.247953 0.0000 BFGS: 97 16:41:33 -232.247953 0.0000 BFGS: 98 16:41:33 -232.247953 0.0000 BFGS: 99 16:41:33 -232.247953 0.0000 Minimization converged after 99 steps. Maximum force component: 5.902630889431986e-09 eV/Angstrom Maximum stress component: 5.849753851216863e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[8.90295454e-01 6.93988174e-01 8.02364404e-02] [1.09704546e-01 6.93988174e-01 4.19763560e-01] [3.90295454e-01 1.93988174e-01 8.02364404e-02] [6.09704546e-01 1.93988174e-01 4.19763560e-01] [1.09704546e-01 3.06011826e-01 9.19763560e-01] [8.90295454e-01 3.06011826e-01 5.80236440e-01] [6.09704546e-01 8.06011826e-01 9.19763560e-01] [3.90295454e-01 8.06011826e-01 5.80236440e-01] [1.31478647e-16 4.07633107e-01 2.50000000e-01] [5.00000000e-01 9.07633107e-01 2.50000000e-01] [1.24312448e-16 5.92366893e-01 7.50000000e-01] [5.00000000e-01 9.23668932e-02 7.50000000e-01] [9.07909574e-01 8.88403403e-01 4.25331075e-01] [9.20904256e-02 8.88403403e-01 7.46689249e-02] [4.07909574e-01 3.88403403e-01 4.25331075e-01] [5.92090426e-01 3.88403403e-01 7.46689249e-02] [9.20904256e-02 1.11596597e-01 5.74668925e-01] [9.07909574e-01 1.11596597e-01 9.25331075e-01] [5.92090426e-01 6.11596597e-01 5.74668925e-01] [4.07909574e-01 6.11596597e-01 9.25331075e-01] [7.78730706e-01 4.10777240e-01 3.08942502e-01] [2.21269294e-01 4.10777240e-01 1.91057498e-01] [2.78730706e-01 9.10777240e-01 3.08942502e-01] [7.21269294e-01 9.10777240e-01 1.91057498e-01] [2.21269294e-01 5.89222760e-01 6.91057498e-01] [7.78730706e-01 5.89222760e-01 8.08942502e-01] [7.21269294e-01 8.92227596e-02 6.91057498e-01] [2.78730706e-01 8.92227596e-02 8.08942502e-01]] cellpar = Cell([[11.611614095195602, -8.216088494790808e-19, 0.02027595882320773], [-3.0088798336608166e-19, 4.672835626960471, 1.2011663431051742e-18], [0.6956468730854984, 1.0439357864730463e-18, 5.345787026990714]]) forces = [[-4.44734109e-09 -5.46374017e-10 -3.76500276e-09] [ 4.44734109e-09 -5.46374017e-10 3.76500276e-09] [-4.44734109e-09 -5.46374017e-10 -3.76500276e-09] [ 4.44734109e-09 -5.46374017e-10 3.76500276e-09] [ 4.44734109e-09 5.46374017e-10 3.76500276e-09] [-4.44734109e-09 5.46374017e-10 -3.76500276e-09] [ 4.44734109e-09 5.46374017e-10 3.76500276e-09] [-4.44734109e-09 5.46374017e-10 -3.76500276e-09] [-3.77546084e-28 5.89743730e-09 1.53282219e-27] [-3.76782252e-28 5.89743730e-09 1.54968802e-27] [ 3.81936233e-28 -5.89743730e-09 -1.49908553e-27] [ 3.76448547e-28 -5.89743730e-09 -1.54125635e-27] [-4.23128537e-09 5.26336187e-09 -5.90263089e-09] [ 4.23128537e-09 5.26336187e-09 5.90263089e-09] [-4.23128537e-09 5.26336187e-09 -5.90263089e-09] [ 4.23128537e-09 5.26336187e-09 5.90263089e-09] [ 4.23128537e-09 -5.26336187e-09 5.90263089e-09] [-4.23128537e-09 -5.26336187e-09 -5.90263089e-09] [ 4.23128537e-09 -5.26336187e-09 5.90263089e-09] [-4.23128537e-09 -5.26336187e-09 -5.90263089e-09] [ 7.46673161e-10 2.82220257e-09 -1.32796491e-09] [-7.46673161e-10 2.82220257e-09 1.32796491e-09] [ 7.46673161e-10 2.82220257e-09 -1.32796491e-09] [-7.46673161e-10 2.82220257e-09 1.32796491e-09] [-7.46673161e-10 -2.82220257e-09 1.32796491e-09] [ 7.46673161e-10 -2.82220257e-09 -1.32796491e-09] [-7.46673161e-10 -2.82220257e-09 1.32796491e-09] [ 7.46673161e-10 -2.82220257e-09 -1.32796491e-09]] stress = [5.84975385e-10 1.88234907e-10 2.19896416e-11 1.25930258e-29 1.93248685e-10 3.59002911e-29] energy per atom = -8.294569755227826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0