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 13:32:22 -245.899437 13.3329 BFGS: 1 13:32:22 -247.915002 13.3730 BFGS: 2 13:32:22 -249.949158 13.4144 BFGS: 3 13:32:23 -252.008601 13.4593 BFGS: 4 13:32:23 -254.105372 13.5011 BFGS: 5 13:32:23 -256.270911 13.5445 BFGS: 6 13:32:23 -258.539791 13.5875 BFGS: 7 13:32:23 -260.825028 13.6189 BFGS: 8 13:32:23 -263.229382 13.6457 BFGS: 9 13:32:23 -265.645868 13.6619 BFGS: 10 13:32:23 -268.195597 13.6622 BFGS: 11 13:32:23 -270.774846 13.6502 BFGS: 12 13:32:24 -273.476046 13.6004 BFGS: 13 13:32:24 -276.249024 13.5102 BFGS: 14 13:32:24 -279.004274 13.3614 BFGS: 15 13:32:25 -281.598113 13.1859 BFGS: 16 13:32:25 -283.953654 13.0132 BFGS: 17 13:32:25 -286.093884 12.8712 BFGS: 18 13:32:25 -288.082058 12.7632 BFGS: 19 13:32:25 -289.969866 12.6879 BFGS: 20 13:32:25 -291.787614 12.6374 BFGS: 21 13:32:25 -293.549227 12.5928 BFGS: 22 13:32:25 -295.258200 12.5606 BFGS: 23 13:32:25 -296.910265 12.5383 BFGS: 24 13:32:26 -298.497229 12.5244 BFGS: 25 13:32:26 -300.011545 12.5256 BFGS: 26 13:32:26 -301.440619 12.5289 BFGS: 27 13:32:26 -302.778080 12.5295 BFGS: 28 13:32:27 -304.023958 12.5306 BFGS: 29 13:32:27 -305.180952 12.5332 BFGS: 30 13:32:27 -306.256632 12.5334 BFGS: 31 13:32:27 -307.258591 12.5306 BFGS: 32 13:32:28 -308.197279 12.5345 BFGS: 33 13:32:28 -309.082153 12.5245 BFGS: 34 13:32:29 -309.922915 12.5125 BFGS: 35 13:32:29 -310.727102 12.4944 BFGS: 36 13:32:29 -311.501154 12.4718 BFGS: 37 13:32:29 -312.250401 12.4469 BFGS: 38 13:32:29 -312.979194 12.4158 BFGS: 39 13:32:30 -313.691012 12.3791 BFGS: 40 13:32:30 -314.387639 12.3383 BFGS: 41 13:32:30 -315.071003 12.2929 BFGS: 42 13:32:30 -315.742839 12.2500 BFGS: 43 13:32:30 -316.404203 12.1969 BFGS: 44 13:32:30 -317.056401 12.1380 BFGS: 45 13:32:30 -317.699816 12.0751 BFGS: 46 13:32:30 -318.335002 12.0081 BFGS: 47 13:32:30 -318.962469 11.9372 BFGS: 48 13:32:30 -319.582612 11.8624 BFGS: 49 13:32:30 -320.195789 11.7840 BFGS: 50 13:32:30 -320.802299 11.7020 BFGS: 51 13:32:30 -321.402419 11.6166 BFGS: 52 13:32:30 -321.996767 11.5351 BFGS: 53 13:32:30 -322.585071 11.4432 BFGS: 54 13:32:30 -323.167631 11.3478 BFGS: 55 13:32:30 -323.744656 11.2493 BFGS: 56 13:32:30 -324.316775 11.1628 BFGS: 57 13:32:30 -324.883019 11.0671 BFGS: 58 13:32:31 -325.444331 10.9579 BFGS: 59 13:32:31 -326.000767 10.8480 BFGS: 60 13:32:31 -326.552394 10.7310 BFGS: 61 13:32:31 -327.099215 10.6102 BFGS: 62 13:32:31 -327.641715 10.5085 BFGS: 63 13:32:31 -328.179465 10.3822 BFGS: 64 13:32:31 -328.712236 10.2453 BFGS: 65 13:32:32 -329.240313 10.1042 BFGS: 66 13:32:32 -329.763264 9.9550 BFGS: 67 13:32:32 -330.281237 9.8011 BFGS: 68 13:32:33 -330.793967 9.6443 BFGS: 69 13:32:33 -331.301975 9.4763 BFGS: 70 13:32:33 -331.804188 9.2966 BFGS: 71 13:32:33 -332.300889 9.1128 BFGS: 72 13:32:33 -332.791656 8.9217 BFGS: 73 13:32:34 -333.276429 8.7242 BFGS: 74 13:32:34 -333.754234 8.5049 BFGS: 75 13:32:34 -334.225914 8.2869 BFGS: 76 13:32:34 -334.689797 8.0430 BFGS: 77 13:32:34 -335.147264 7.8068 BFGS: 78 13:32:34 -335.595829 7.5345 BFGS: 79 13:32:34 -336.037594 7.2778 BFGS: 80 13:32:34 -336.469400 6.9764 BFGS: 81 13:32:34 -336.893665 6.6919 BFGS: 82 13:32:34 -337.307376 6.3632 BFGS: 83 13:32:34 -337.712435 6.0434 BFGS: 84 13:32:34 -338.106544 5.6908 BFGS: 85 13:32:34 -338.490733 5.3313 BFGS: 86 13:32:34 -338.863376 4.9366 BFGS: 87 13:32:34 -339.225275 4.5378 BFGS: 88 13:32:34 -339.575239 4.0981 BFGS: 89 13:32:34 -339.913126 3.7823 BFGS: 90 13:32:34 -340.237709 3.6050 BFGS: 91 13:32:34 -340.549374 3.3995 BFGS: 92 13:32:34 -340.846735 3.1917 BFGS: 93 13:32:34 -341.131271 2.9389 BFGS: 94 13:32:34 -341.401420 2.6817 BFGS: 95 13:32:35 -341.659523 2.3497 BFGS: 96 13:32:35 -341.908981 2.0084 BFGS: 97 13:32:35 -342.164193 1.9042 BFGS: 98 13:32:35 -342.357574 2.8414 BFGS: 99 13:32:35 -342.546358 3.3423 BFGS: 100 13:32:35 -342.759109 3.6873 BFGS: 101 13:32:35 -342.996674 3.8039 BFGS: 102 13:32:35 -343.251707 3.7915 BFGS: 103 13:32:35 -343.479408 3.6864 BFGS: 104 13:32:35 -343.685383 3.5376 BFGS: 105 13:32:35 -343.874133 3.3543 BFGS: 106 13:32:35 -344.047540 3.1451 BFGS: 107 13:32:35 -344.206396 2.9209 BFGS: 108 13:32:35 -344.351362 2.6887 BFGS: 109 13:32:35 -344.483210 2.4639 BFGS: 110 13:32:35 -344.602185 2.2240 BFGS: 111 13:32:35 -344.708396 1.9838 BFGS: 112 13:32:35 -344.802145 1.7439 BFGS: 113 13:32:35 -344.883723 1.5051 BFGS: 114 13:32:35 -344.953463 1.2675 BFGS: 115 13:32:35 -345.011876 1.0330 BFGS: 116 13:32:35 -345.058951 0.8031 BFGS: 117 13:32:35 -345.095098 0.5807 BFGS: 118 13:32:35 -345.120894 0.3534 BFGS: 119 13:32:35 -345.136708 0.2791 BFGS: 120 13:32:35 -345.143387 0.2578 BFGS: 121 13:32:35 -345.144761 0.2527 BFGS: 122 13:32:35 -345.151538 0.1967 BFGS: 123 13:32:35 -345.154249 0.1489 BFGS: 124 13:32:35 -345.156048 0.0568 BFGS: 125 13:32:35 -345.156419 0.0148 BFGS: 126 13:32:35 -345.156475 0.0086 BFGS: 127 13:32:35 -345.156485 0.0078 BFGS: 128 13:32:36 -345.156489 0.0052 BFGS: 129 13:32:36 -345.156491 0.0031 BFGS: 130 13:32:36 -345.156492 0.0016 BFGS: 131 13:32:36 -345.156492 0.0007 BFGS: 132 13:32:36 -345.156492 0.0002 BFGS: 133 13:32:36 -345.156492 0.0000 BFGS: 134 13:32:36 -345.156492 0.0000 BFGS: 135 13:32:36 -345.156492 0.0000 BFGS: 136 13:32:36 -345.156492 0.0000 BFGS: 137 13:32:36 -345.156492 0.0000 Minimization converged after 137 steps. Maximum force component: 8.752956975310087e-09 eV/Angstrom Maximum stress component: 3.59051677080404e-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] [6.33891330e-53 5.96030915e-52 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([[7.119737942551011, 4.1910824878083863e-17, -7.52237829688394e-36], [-3.5598689712755056, 6.165873926537086, 2.5884650189386927e-36], [-3.937613189691294e-36, 5.3202106411014204e-36, 6.7466651531674255]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.17044719e-25 4.15905998e-09 -8.87030063e-31] [-3.60185160e-09 -2.07952999e-09 4.43515032e-31] [ 3.60185160e-09 -2.07952999e-09 -3.41002786e-45] [-1.17044719e-25 -4.15905998e-09 -8.87030063e-31] [ 3.60185160e-09 2.07952999e-09 1.77406013e-30] [-3.60185160e-09 2.07952999e-09 -8.87030063e-31] [-2.25722389e-25 8.75295698e-09 -3.38206329e-09] [-7.58028310e-09 -4.37647849e-09 -3.38206329e-09] [ 7.58028310e-09 -4.37647849e-09 -3.38206329e-09] [ 3.16739353e-25 -8.75295698e-09 -3.38206329e-09] [ 7.58028310e-09 4.37647849e-09 -3.38206329e-09] [-7.58028310e-09 4.37647849e-09 -3.38206329e-09] [ 7.58028310e-09 4.37647849e-09 3.38206329e-09] [ 9.61886038e-25 -8.75295698e-09 3.38206329e-09] [-7.58028310e-09 4.37647849e-09 3.38206329e-09] [-7.58028310e-09 -4.37647849e-09 3.38206329e-09] [-3.16739353e-25 8.75295698e-09 3.38206329e-09] [ 7.58028310e-09 -4.37647849e-09 3.38206329e-09] [ 3.93210172e-25 -1.88704866e-09 8.87030063e-31] [ 1.63423208e-09 9.43524331e-10 -1.90610679e-45] [-1.63423208e-09 9.43524331e-10 1.54719782e-45] [-3.93210172e-25 1.88704866e-09 -3.58908976e-46] [-1.63423208e-09 -9.43524331e-10 1.90610679e-45] [ 1.63423208e-09 -9.43524331e-10 -1.54719782e-45]] stress = [ 5.68465433e-11 5.68465433e-11 -3.59051677e-10 4.74085471e-33 8.21140123e-33 4.46917117e-27] energy per atom = -13.275249710097864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0