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 14:58:10 -195.075081 6.845695 BFGS: 1 14:58:10 -196.720129 6.672027 BFGS: 2 14:58:10 -198.022629 6.557418 BFGS: 3 14:58:10 -199.213941 6.477601 BFGS: 4 14:58:10 -200.351046 6.444880 BFGS: 5 14:58:10 -201.454617 6.457561 BFGS: 6 14:58:10 -202.534113 6.460295 BFGS: 7 14:58:10 -203.594502 6.455145 BFGS: 8 14:58:10 -204.638663 6.442499 BFGS: 9 14:58:10 -205.668158 6.426867 BFGS: 10 14:58:10 -206.683618 6.402212 BFGS: 11 14:58:10 -207.685750 6.372290 BFGS: 12 14:58:10 -208.674690 6.338424 BFGS: 13 14:58:10 -209.650333 6.298173 BFGS: 14 14:58:10 -210.612511 6.255302 BFGS: 15 14:58:10 -211.561035 6.205334 BFGS: 16 14:58:10 -212.495172 6.151903 BFGS: 17 14:58:10 -213.414706 6.091481 BFGS: 18 14:58:10 -214.318698 6.023421 BFGS: 19 14:58:10 -215.206055 5.949202 BFGS: 20 14:58:10 -216.076336 5.872506 BFGS: 21 14:58:10 -216.929453 5.787552 BFGS: 22 14:58:11 -217.763817 5.701589 BFGS: 23 14:58:11 -218.578161 5.639070 BFGS: 24 14:58:11 -219.371943 5.573849 BFGS: 25 14:58:11 -220.144387 5.504901 BFGS: 26 14:58:11 -220.894689 5.429385 BFGS: 27 14:58:11 -221.622658 5.346582 BFGS: 28 14:58:11 -222.328870 5.259705 BFGS: 29 14:58:11 -223.011797 5.166025 BFGS: 30 14:58:11 -223.670637 5.066137 BFGS: 31 14:58:11 -224.304924 4.961567 BFGS: 32 14:58:11 -224.914444 4.849349 BFGS: 33 14:58:11 -225.498802 4.731178 BFGS: 34 14:58:11 -226.057957 4.609082 BFGS: 35 14:58:11 -226.591412 4.478636 BFGS: 36 14:58:11 -227.098922 4.344042 BFGS: 37 14:58:11 -227.580333 4.206494 BFGS: 38 14:58:11 -228.035538 4.059279 BFGS: 39 14:58:11 -228.464388 3.907098 BFGS: 40 14:58:11 -228.866788 3.747119 BFGS: 41 14:58:11 -229.242890 3.585500 BFGS: 42 14:58:11 -229.592619 3.415949 BFGS: 43 14:58:11 -229.916215 3.240410 BFGS: 44 14:58:11 -230.213823 3.062740 BFGS: 45 14:58:11 -230.485661 2.876860 BFGS: 46 14:58:11 -230.732208 2.688008 BFGS: 47 14:58:11 -230.953798 2.493472 BFGS: 48 14:58:11 -231.150845 2.294400 BFGS: 49 14:58:11 -231.323983 2.091998 BFGS: 50 14:58:11 -231.474001 1.887662 BFGS: 51 14:58:11 -231.601903 1.681425 BFGS: 52 14:58:12 -231.708748 1.473889 BFGS: 53 14:58:12 -231.795774 1.262915 BFGS: 54 14:58:12 -231.864632 1.052193 BFGS: 55 14:58:12 -231.917355 0.844575 BFGS: 56 14:58:12 -231.956374 0.640679 BFGS: 57 14:58:12 -231.984913 0.597436 BFGS: 58 14:58:12 -232.007097 0.700930 BFGS: 59 14:58:12 -232.027642 0.773119 BFGS: 60 14:58:12 -232.050388 0.809616 BFGS: 61 14:58:12 -232.077216 0.801069 BFGS: 62 14:58:12 -232.108385 0.749582 BFGS: 63 14:58:12 -232.142786 0.623195 BFGS: 64 14:58:12 -232.168406 0.467490 BFGS: 65 14:58:12 -232.183475 0.263140 BFGS: 66 14:58:12 -232.187769 0.210826 BFGS: 67 14:58:12 -232.190026 0.239981 BFGS: 68 14:58:13 -232.193095 0.243225 BFGS: 69 14:58:13 -232.197833 0.229893 BFGS: 70 14:58:13 -232.206375 0.200736 BFGS: 71 14:58:13 -232.214695 0.169527 BFGS: 72 14:58:13 -232.222221 0.144248 BFGS: 73 14:58:13 -232.228729 0.127316 BFGS: 74 14:58:13 -232.234214 0.127815 BFGS: 75 14:58:13 -232.239046 0.114598 BFGS: 76 14:58:13 -232.243142 0.114647 BFGS: 77 14:58:13 -232.246440 0.064675 BFGS: 78 14:58:13 -232.247729 0.034677 BFGS: 79 14:58:14 -232.247905 0.020265 BFGS: 80 14:58:14 -232.247920 0.015638 BFGS: 81 14:58:14 -232.247934 0.008549 BFGS: 82 14:58:14 -232.247944 0.005799 BFGS: 83 14:58:14 -232.247949 0.003487 BFGS: 84 14:58:14 -232.247951 0.002846 BFGS: 85 14:58:14 -232.247951 0.002331 BFGS: 86 14:58:14 -232.247952 0.001757 BFGS: 87 14:58:14 -232.247953 0.001075 BFGS: 88 14:58:14 -232.247953 0.000769 BFGS: 89 14:58:14 -232.247953 0.000258 BFGS: 90 14:58:14 -232.247953 0.000094 BFGS: 91 14:58:14 -232.247953 0.000035 BFGS: 92 14:58:15 -232.247953 0.000011 BFGS: 93 14:58:15 -232.247953 0.000003 BFGS: 94 14:58:15 -232.247953 0.000001 BFGS: 95 14:58:15 -232.247953 0.000000 BFGS: 96 14:58:15 -232.247953 0.000000 BFGS: 97 14:58:15 -232.247953 0.000000 BFGS: 98 14:58:15 -232.247953 0.000000 BFGS: 99 14:58:15 -232.247953 0.000000 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