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 14:44:09 -245.899437 13.3329 BFGS: 1 14:44:09 -247.915002 13.3730 BFGS: 2 14:44:09 -249.949158 13.4144 BFGS: 3 14:44:09 -252.008601 13.4593 BFGS: 4 14:44:09 -254.105372 13.5011 BFGS: 5 14:44:09 -256.270911 13.5445 BFGS: 6 14:44:09 -258.539791 13.5875 BFGS: 7 14:44:09 -260.825028 13.6189 BFGS: 8 14:44:09 -263.229382 13.6457 BFGS: 9 14:44:09 -265.645868 13.6619 BFGS: 10 14:44:09 -268.195597 13.6622 BFGS: 11 14:44:09 -270.774846 13.6502 BFGS: 12 14:44:09 -273.476046 13.6004 BFGS: 13 14:44:09 -276.249024 13.5102 BFGS: 14 14:44:09 -279.004274 13.3614 BFGS: 15 14:44:09 -281.598113 13.1859 BFGS: 16 14:44:09 -283.953654 13.0132 BFGS: 17 14:44:09 -286.093884 12.8712 BFGS: 18 14:44:09 -288.082058 12.7632 BFGS: 19 14:44:09 -289.969866 12.6879 BFGS: 20 14:44:10 -291.787614 12.6374 BFGS: 21 14:44:10 -293.549227 12.5928 BFGS: 22 14:44:10 -295.258200 12.5606 BFGS: 23 14:44:10 -296.910265 12.5383 BFGS: 24 14:44:10 -298.497229 12.5244 BFGS: 25 14:44:10 -300.011545 12.5256 BFGS: 26 14:44:10 -301.440619 12.5289 BFGS: 27 14:44:10 -302.778080 12.5295 BFGS: 28 14:44:10 -304.023958 12.5306 BFGS: 29 14:44:10 -305.180952 12.5332 BFGS: 30 14:44:10 -306.256632 12.5334 BFGS: 31 14:44:10 -307.258591 12.5306 BFGS: 32 14:44:10 -308.197279 12.5345 BFGS: 33 14:44:10 -309.082153 12.5245 BFGS: 34 14:44:10 -309.922915 12.5125 BFGS: 35 14:44:10 -310.727102 12.4944 BFGS: 36 14:44:10 -311.501154 12.4718 BFGS: 37 14:44:10 -312.250401 12.4469 BFGS: 38 14:44:10 -312.979194 12.4158 BFGS: 39 14:44:10 -313.691012 12.3791 BFGS: 40 14:44:10 -314.387639 12.3383 BFGS: 41 14:44:10 -315.071003 12.2929 BFGS: 42 14:44:10 -315.742839 12.2500 BFGS: 43 14:44:10 -316.404203 12.1969 BFGS: 44 14:44:10 -317.056401 12.1380 BFGS: 45 14:44:10 -317.699816 12.0751 BFGS: 46 14:44:10 -318.335002 12.0081 BFGS: 47 14:44:10 -318.962469 11.9372 BFGS: 48 14:44:10 -319.582612 11.8624 BFGS: 49 14:44:10 -320.195789 11.7840 BFGS: 50 14:44:10 -320.802299 11.7020 BFGS: 51 14:44:10 -321.402419 11.6166 BFGS: 52 14:44:10 -321.996767 11.5351 BFGS: 53 14:44:10 -322.585071 11.4432 BFGS: 54 14:44:10 -323.167631 11.3478 BFGS: 55 14:44:10 -323.744656 11.2493 BFGS: 56 14:44:10 -324.316775 11.1628 BFGS: 57 14:44:10 -324.883019 11.0671 BFGS: 58 14:44:10 -325.444331 10.9579 BFGS: 59 14:44:10 -326.000767 10.8480 BFGS: 60 14:44:11 -326.552394 10.7310 BFGS: 61 14:44:11 -327.099215 10.6102 BFGS: 62 14:44:11 -327.641715 10.5085 BFGS: 63 14:44:11 -328.179465 10.3822 BFGS: 64 14:44:11 -328.712236 10.2453 BFGS: 65 14:44:11 -329.240313 10.1042 BFGS: 66 14:44:11 -329.763264 9.9550 BFGS: 67 14:44:11 -330.281237 9.8011 BFGS: 68 14:44:11 -330.793967 9.6443 BFGS: 69 14:44:11 -331.301975 9.4763 BFGS: 70 14:44:11 -331.804188 9.2966 BFGS: 71 14:44:11 -332.300889 9.1128 BFGS: 72 14:44:11 -332.791656 8.9217 BFGS: 73 14:44:11 -333.276429 8.7242 BFGS: 74 14:44:11 -333.754234 8.5049 BFGS: 75 14:44:11 -334.225914 8.2869 BFGS: 76 14:44:11 -334.689797 8.0430 BFGS: 77 14:44:11 -335.147264 7.8068 BFGS: 78 14:44:11 -335.595829 7.5345 BFGS: 79 14:44:11 -336.037594 7.2778 BFGS: 80 14:44:11 -336.469400 6.9764 BFGS: 81 14:44:11 -336.893665 6.6919 BFGS: 82 14:44:11 -337.307376 6.3632 BFGS: 83 14:44:11 -337.712435 6.0434 BFGS: 84 14:44:11 -338.106544 5.6908 BFGS: 85 14:44:11 -338.490733 5.3313 BFGS: 86 14:44:11 -338.863376 4.9366 BFGS: 87 14:44:11 -339.225275 4.5378 BFGS: 88 14:44:11 -339.575239 4.0981 BFGS: 89 14:44:11 -339.913126 3.7823 BFGS: 90 14:44:11 -340.237709 3.6050 BFGS: 91 14:44:11 -340.549374 3.3995 BFGS: 92 14:44:11 -340.846735 3.1917 BFGS: 93 14:44:11 -341.131271 2.9389 BFGS: 94 14:44:11 -341.401420 2.6817 BFGS: 95 14:44:11 -341.659523 2.3497 BFGS: 96 14:44:11 -341.908981 2.0084 BFGS: 97 14:44:11 -342.164193 1.9042 BFGS: 98 14:44:12 -342.357574 2.8414 BFGS: 99 14:44:12 -342.546358 3.3423 BFGS: 100 14:44:12 -342.759109 3.6873 BFGS: 101 14:44:12 -342.996674 3.8039 BFGS: 102 14:44:12 -343.251707 3.7915 BFGS: 103 14:44:12 -343.479408 3.6864 BFGS: 104 14:44:12 -343.685383 3.5376 BFGS: 105 14:44:12 -343.874133 3.3543 BFGS: 106 14:44:12 -344.047540 3.1451 BFGS: 107 14:44:12 -344.206396 2.9209 BFGS: 108 14:44:12 -344.351362 2.6887 BFGS: 109 14:44:12 -344.483210 2.4639 BFGS: 110 14:44:12 -344.602185 2.2240 BFGS: 111 14:44:12 -344.708396 1.9838 BFGS: 112 14:44:12 -344.802145 1.7439 BFGS: 113 14:44:12 -344.883723 1.5051 BFGS: 114 14:44:12 -344.953463 1.2675 BFGS: 115 14:44:12 -345.011876 1.0330 BFGS: 116 14:44:12 -345.058951 0.8031 BFGS: 117 14:44:12 -345.095098 0.5807 BFGS: 118 14:44:12 -345.120894 0.3534 BFGS: 119 14:44:12 -345.136708 0.2791 BFGS: 120 14:44:12 -345.143387 0.2578 BFGS: 121 14:44:12 -345.144761 0.2527 BFGS: 122 14:44:12 -345.151538 0.1967 BFGS: 123 14:44:12 -345.154249 0.1489 BFGS: 124 14:44:12 -345.156048 0.0568 BFGS: 125 14:44:12 -345.156419 0.0148 BFGS: 126 14:44:12 -345.156475 0.0086 BFGS: 127 14:44:12 -345.156485 0.0078 BFGS: 128 14:44:12 -345.156489 0.0052 BFGS: 129 14:44:13 -345.156491 0.0031 BFGS: 130 14:44:13 -345.156492 0.0016 BFGS: 131 14:44:13 -345.156492 0.0007 BFGS: 132 14:44:13 -345.156492 0.0002 BFGS: 133 14:44:13 -345.156492 0.0000 BFGS: 134 14:44:13 -345.156492 0.0000 BFGS: 135 14:44:13 -345.156492 0.0000 BFGS: 136 14:44:13 -345.156492 0.0000 BFGS: 137 14:44:13 -345.156492 0.0000 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