element(s): ['Al', 'Mn'] AFLOW prototype label: A10B3_hP26_194_ahk_h Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9147', '1.0014025', '0.54068104', '0.88089429', '0.21116552', '0.065203773'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.45931896 0.91863792 0.25 ] [0.21116552 0.42233104 0.93479623] [0.11910571 0.23821142 0.25 ]] spacegroup = 194 cell = [[7.9147, 0, 0], [-3.95735, 6.8543312633327, 0], [0, 0, 7.9258]] ========================================= Step Time Energy fmax BFGS: 0 12:12:21 -245.899437 13.332931 BFGS: 1 12:12:21 -247.915002 13.373019 BFGS: 2 12:12:22 -249.949158 13.414375 BFGS: 3 12:12:22 -252.008601 13.459343 BFGS: 4 12:12:23 -254.105372 13.501146 BFGS: 5 12:12:23 -256.270911 13.544450 BFGS: 6 12:12:24 -258.539791 13.587481 BFGS: 7 12:12:24 -260.825028 13.618885 BFGS: 8 12:12:25 -263.229382 13.645682 BFGS: 9 12:12:25 -265.645868 13.661943 BFGS: 10 12:12:26 -268.195597 13.662248 BFGS: 11 12:12:26 -270.774846 13.650155 BFGS: 12 12:12:27 -273.476046 13.600399 BFGS: 13 12:12:27 -276.249024 13.510207 BFGS: 14 12:12:28 -279.004274 13.361370 BFGS: 15 12:12:29 -281.598113 13.185853 BFGS: 16 12:12:29 -283.953654 13.013152 BFGS: 17 12:12:30 -286.093884 12.871191 BFGS: 18 12:12:30 -288.082058 12.763206 BFGS: 19 12:12:31 -289.969866 12.687880 BFGS: 20 12:12:31 -291.787614 12.637375 BFGS: 21 12:12:32 -293.549227 12.592750 BFGS: 22 12:12:32 -295.258200 12.560582 BFGS: 23 12:12:33 -296.910265 12.538262 BFGS: 24 12:12:33 -298.497229 12.524392 BFGS: 25 12:12:34 -300.011545 12.525626 BFGS: 26 12:12:34 -301.440619 12.528944 BFGS: 27 12:12:35 -302.778080 12.529524 BFGS: 28 12:12:36 -304.023958 12.530604 BFGS: 29 12:12:36 -305.180952 12.533247 BFGS: 30 12:12:37 -306.256632 12.533355 BFGS: 31 12:12:37 -307.258591 12.530609 BFGS: 32 12:12:38 -308.197279 12.534534 BFGS: 33 12:12:38 -309.082153 12.524499 BFGS: 34 12:12:39 -309.922915 12.512549 BFGS: 35 12:12:39 -310.727102 12.494390 BFGS: 36 12:12:40 -311.501154 12.471791 BFGS: 37 12:12:40 -312.250401 12.446855 BFGS: 38 12:12:41 -312.979194 12.415761 BFGS: 39 12:12:41 -313.691012 12.379066 BFGS: 40 12:12:42 -314.387639 12.338282 BFGS: 41 12:12:42 -315.071003 12.292877 BFGS: 42 12:12:43 -315.742839 12.249983 BFGS: 43 12:12:43 -316.404203 12.196923 BFGS: 44 12:12:44 -317.056401 12.137954 BFGS: 45 12:12:44 -317.699816 12.075139 BFGS: 46 12:12:45 -318.335002 12.008084 BFGS: 47 12:12:46 -318.962469 11.937188 BFGS: 48 12:12:46 -319.582612 11.862415 BFGS: 49 12:12:47 -320.195789 11.784001 BFGS: 50 12:12:47 -320.802299 11.702010 BFGS: 51 12:12:48 -321.402419 11.616596 BFGS: 52 12:12:48 -321.996767 11.535086 BFGS: 53 12:12:49 -322.585071 11.443165 BFGS: 54 12:12:50 -323.167631 11.347816 BFGS: 55 12:12:50 -323.744656 11.249279 BFGS: 56 12:12:51 -324.316775 11.162848 BFGS: 57 12:12:51 -324.883019 11.067094 BFGS: 58 12:12:52 -325.444331 10.957924 BFGS: 59 12:12:52 -326.000767 10.847989 BFGS: 60 12:12:53 -326.552394 10.730958 BFGS: 61 12:12:53 -327.099215 10.610174 BFGS: 62 12:12:54 -327.641715 10.508526 BFGS: 63 12:12:54 -328.179465 10.382240 BFGS: 64 12:12:55 -328.712236 10.245253 BFGS: 65 12:12:56 -329.240313 10.104234 BFGS: 66 12:12:56 -329.763264 9.954991 BFGS: 67 12:12:57 -330.281237 9.801150 BFGS: 68 12:12:57 -330.793967 9.644339 BFGS: 69 12:12:58 -331.301975 9.476320 BFGS: 70 12:12:58 -331.804188 9.296594 BFGS: 71 12:12:59 -332.300889 9.112826 BFGS: 72 12:13:00 -332.791656 8.921697 BFGS: 73 12:13:00 -333.276429 8.724160 BFGS: 74 12:13:01 -333.754234 8.504913 BFGS: 75 12:13:01 -334.225914 8.286949 BFGS: 76 12:13:02 -334.689797 8.042986 BFGS: 77 12:13:03 -335.147264 7.806829 BFGS: 78 12:13:03 -335.595829 7.534478 BFGS: 79 12:13:04 -336.037594 7.277776 BFGS: 80 12:13:04 -336.469400 6.976377 BFGS: 81 12:13:05 -336.893665 6.691894 BFGS: 82 12:13:05 -337.307376 6.363217 BFGS: 83 12:13:06 -337.712435 6.043417 BFGS: 84 12:13:07 -338.106544 5.690797 BFGS: 85 12:13:07 -338.490733 5.331325 BFGS: 86 12:13:08 -338.863376 4.936633 BFGS: 87 12:13:08 -339.225275 4.537844 BFGS: 88 12:13:09 -339.575239 4.098058 BFGS: 89 12:13:09 -339.913126 3.782334 BFGS: 90 12:13:10 -340.237709 3.605015 BFGS: 91 12:13:11 -340.549374 3.399520 BFGS: 92 12:13:11 -340.846735 3.191726 BFGS: 93 12:13:12 -341.131271 2.938856 BFGS: 94 12:13:12 -341.401420 2.681651 BFGS: 95 12:13:13 -341.659523 2.349733 BFGS: 96 12:13:13 -341.908981 2.008394 BFGS: 97 12:13:14 -342.164193 1.904206 BFGS: 98 12:13:15 -342.357574 2.841351 BFGS: 99 12:13:15 -342.546358 3.342255 BFGS: 100 12:13:16 -342.759109 3.687318 BFGS: 101 12:13:16 -342.996674 3.803861 BFGS: 102 12:13:17 -343.251707 3.791543 BFGS: 103 12:13:17 -343.479408 3.686363 BFGS: 104 12:13:18 -343.685383 3.537595 BFGS: 105 12:13:19 -343.874133 3.354252 BFGS: 106 12:13:19 -344.047540 3.145085 BFGS: 107 12:13:20 -344.206396 2.920902 BFGS: 108 12:13:20 -344.351362 2.688744 BFGS: 109 12:13:21 -344.483210 2.463885 BFGS: 110 12:13:22 -344.602185 2.224000 BFGS: 111 12:13:22 -344.708396 1.983811 BFGS: 112 12:13:23 -344.802145 1.743871 BFGS: 113 12:13:23 -344.883723 1.505140 BFGS: 114 12:13:24 -344.953463 1.267539 BFGS: 115 12:13:25 -345.011876 1.032958 BFGS: 116 12:13:25 -345.058951 0.803125 BFGS: 117 12:13:26 -345.095098 0.580720 BFGS: 118 12:13:27 -345.120894 0.353424 BFGS: 119 12:13:27 -345.136708 0.279121 BFGS: 120 12:13:28 -345.143387 0.257846 BFGS: 121 12:13:28 -345.144761 0.252659 BFGS: 122 12:13:29 -345.151538 0.196666 BFGS: 123 12:13:30 -345.154249 0.148942 BFGS: 124 12:13:30 -345.156048 0.056836 BFGS: 125 12:13:31 -345.156419 0.014776 BFGS: 126 12:13:31 -345.156475 0.008601 BFGS: 127 12:13:32 -345.156485 0.007788 BFGS: 128 12:13:33 -345.156489 0.005245 BFGS: 129 12:13:33 -345.156491 0.003132 BFGS: 130 12:13:34 -345.156492 0.001555 BFGS: 131 12:13:34 -345.156492 0.000682 BFGS: 132 12:13:35 -345.156492 0.000151 BFGS: 133 12:13:36 -345.156492 0.000030 BFGS: 134 12:13:36 -345.156492 0.000008 BFGS: 135 12:13:37 -345.156492 0.000001 BFGS: 136 12:13:38 -345.156492 0.000000 BFGS: 137 12:13:38 -345.156492 0.000000 Minimization converged after 137 steps. Maximum force component: 8.752959254178695e-09 eV/Angstrom Maximum stress component: 3.5904469623619895e-10 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', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.40775795e-52 0.00000000e+00 5.00000000e-01] [4.69273881e-01 9.38547762e-01 2.50000000e-01] [6.14522377e-02 5.30726119e-01 2.50000000e-01] [4.69273881e-01 5.30726119e-01 2.50000000e-01] [5.30726119e-01 6.14522377e-02 7.50000000e-01] [9.38547762e-01 4.69273881e-01 7.50000000e-01] [5.30726119e-01 4.69273881e-01 7.50000000e-01] [2.18755927e-01 4.37511855e-01 9.33134384e-01] [5.62488145e-01 7.81244073e-01 9.33134384e-01] [2.18755927e-01 7.81244073e-01 9.33134384e-01] [7.81244073e-01 5.62488145e-01 4.33134384e-01] [4.37511855e-01 2.18755927e-01 4.33134384e-01] [7.81244073e-01 2.18755927e-01 4.33134384e-01] [4.37511855e-01 2.18755927e-01 6.68656162e-02] [7.81244073e-01 5.62488145e-01 6.68656162e-02] [7.81244073e-01 2.18755927e-01 6.68656162e-02] [5.62488145e-01 7.81244073e-01 5.66865616e-01] [2.18755927e-01 4.37511855e-01 5.66865616e-01] [2.18755927e-01 7.81244073e-01 5.66865616e-01] [1.22302815e-01 2.44605630e-01 2.50000000e-01] [7.55394370e-01 8.77697185e-01 2.50000000e-01] [1.22302815e-01 8.77697185e-01 2.50000000e-01] [8.77697185e-01 7.55394370e-01 7.50000000e-01] [2.44605630e-01 1.22302815e-01 7.50000000e-01] [8.77697185e-01 1.22302815e-01 7.50000000e-01]] cellpar = Cell([[7.119737942551015, 6.153932084757169e-17, 1.528816455713923e-36], [-3.5598689712755074, 6.165873926537082, 8.670938979088782e-37], [-3.063606541659785e-36, -9.882628236353185e-36, 6.746665153167428]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.10511729e-25 4.15908562e-09 1.44142385e-30] [-3.60187381e-09 -2.07954281e-09 -1.10878758e-30] [ 3.60187381e-09 -2.07954281e-09 2.21757516e-31] [ 1.10511729e-25 -4.15908562e-09 -1.10050207e-45] [ 3.60187381e-09 2.07954281e-09 1.32367893e-45] [-3.60187381e-09 2.07954281e-09 -2.23176861e-46] [-4.51839194e-25 8.75295925e-09 -3.38208328e-09] [-7.58028507e-09 -4.37647963e-09 -3.38208328e-09] [ 7.58028507e-09 -4.37647963e-09 -3.38208328e-09] [-3.75341418e-25 -8.75295925e-09 -3.38208328e-09] [ 7.58028507e-09 4.37647963e-09 -3.38208328e-09] [-7.58028507e-09 4.37647963e-09 -3.38208328e-09] [ 7.58028507e-09 4.37647963e-09 3.38208328e-09] [ 4.51839194e-25 -8.75295925e-09 3.38208328e-09] [-7.58028507e-09 4.37647963e-09 3.38208328e-09] [-7.58028507e-09 -4.37647963e-09 3.38208328e-09] [-3.60822231e-25 8.75295925e-09 3.38208328e-09] [ 7.58028507e-09 -4.37647963e-09 3.38208328e-09] [ 4.53866033e-25 -1.88724494e-09 -1.77406013e-30] [ 1.63440206e-09 9.43622472e-10 6.00638362e-46] [-1.63440206e-09 9.43622472e-10 -1.77406013e-30] [-6.37906946e-25 1.88724494e-09 4.99368650e-46] [-1.63440206e-09 -9.43622472e-10 -6.00638362e-46] [ 1.63440206e-09 -9.43622472e-10 1.01269712e-46]] stress = [ 5.68485576e-11 5.68485576e-11 -3.59044696e-10 -1.18521368e-32 -1.36856687e-33 -2.81743372e-27] energy per atom = -13.275249710097851 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0