element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 03:31:25 -214.248834 15.6771 BFGS: 1 03:31:25 -216.622105 15.7791 BFGS: 2 03:31:25 -218.868437 15.8098 BFGS: 3 03:31:25 -221.045340 15.7771 BFGS: 4 03:31:25 -223.181525 15.7044 BFGS: 5 03:31:25 -225.285903 15.5912 BFGS: 6 03:31:25 -227.373465 15.4450 BFGS: 7 03:31:25 -229.442968 15.2566 BFGS: 8 03:31:25 -231.501133 15.0392 BFGS: 9 03:31:25 -233.550666 14.7760 BFGS: 10 03:31:25 -235.574515 14.4881 BFGS: 11 03:31:25 -237.536409 14.1536 BFGS: 12 03:31:25 -239.442019 13.8016 BFGS: 13 03:31:25 -241.289158 13.4056 BFGS: 14 03:31:25 -243.088110 12.9929 BFGS: 15 03:31:25 -244.833834 12.5270 BFGS: 16 03:31:25 -246.540603 12.0572 BFGS: 17 03:31:25 -248.197947 11.5620 BFGS: 18 03:31:25 -249.818524 11.1373 BFGS: 19 03:31:25 -251.397416 10.6268 BFGS: 20 03:31:25 -252.945092 10.1143 BFGS: 21 03:31:25 -254.461707 9.5455 BFGS: 22 03:31:25 -255.954254 8.9648 BFGS: 23 03:31:25 -257.425067 8.3518 BFGS: 24 03:31:25 -258.879672 7.7332 BFGS: 25 03:31:25 -260.295619 7.1114 BFGS: 26 03:31:25 -261.631037 6.6448 BFGS: 27 03:31:25 -262.896438 6.4006 BFGS: 28 03:31:25 -264.116272 6.2031 BFGS: 29 03:31:25 -265.287975 5.9846 BFGS: 30 03:31:25 -266.438880 5.8135 BFGS: 31 03:31:25 -267.551239 5.5873 BFGS: 32 03:31:25 -268.653400 5.3938 BFGS: 33 03:31:25 -269.727860 5.1413 BFGS: 34 03:31:25 -270.797814 4.8850 BFGS: 35 03:31:25 -271.852033 4.5812 BFGS: 36 03:31:25 -272.908505 4.7437 BFGS: 37 03:31:26 -273.965317 5.6883 BFGS: 38 03:31:26 -275.039349 6.6494 BFGS: 39 03:31:26 -276.126501 7.6590 BFGS: 40 03:31:26 -277.178198 8.6150 BFGS: 41 03:31:26 -278.199629 9.5800 BFGS: 42 03:31:26 -279.205331 10.4979 BFGS: 43 03:31:26 -280.201148 11.4168 BFGS: 44 03:31:26 -281.194872 12.3204 BFGS: 45 03:31:26 -282.188044 13.2243 BFGS: 46 03:31:26 -283.184396 14.1141 BFGS: 47 03:31:26 -284.182235 15.0045 BFGS: 48 03:31:26 -285.180457 15.8888 BFGS: 49 03:31:26 -286.175078 16.7807 BFGS: 50 03:31:26 -287.163848 17.6566 BFGS: 51 03:31:26 -288.136242 18.5535 BFGS: 52 03:31:26 -289.080816 19.4140 BFGS: 53 03:31:26 -289.973175 20.2954 BFGS: 54 03:31:26 -290.800949 21.0738 BFGS: 55 03:31:26 -291.520796 21.9155 BFGS: 56 03:31:26 -292.137298 22.5131 BFGS: 57 03:31:26 -292.616813 23.2202 BFGS: 58 03:31:26 -293.025810 23.5842 BFGS: 59 03:31:26 -293.424958 23.8219 BFGS: 60 03:31:26 -293.926874 23.9696 BFGS: 61 03:31:26 -294.580439 23.7498 BFGS: 62 03:31:26 -295.401066 23.6653 BFGS: 63 03:31:26 -296.323579 23.3770 BFGS: 64 03:31:26 -297.354063 23.1286 BFGS: 65 03:31:26 -298.452327 22.8366 BFGS: 66 03:31:26 -299.614660 22.5424 BFGS: 67 03:31:26 -300.820943 22.7326 BFGS: 68 03:31:26 -302.069350 22.9527 BFGS: 69 03:31:26 -303.351740 23.0890 BFGS: 70 03:31:26 -304.671772 23.1421 BFGS: 71 03:31:26 -306.029287 23.1135 BFGS: 72 03:31:26 -307.431030 23.0019 BFGS: 73 03:31:26 -308.886574 22.7883 BFGS: 74 03:31:26 -310.409893 22.4823 BFGS: 75 03:31:26 -312.032608 22.0462 BFGS: 76 03:31:26 -313.684200 21.4706 BFGS: 77 03:31:26 -315.284773 20.7483 BFGS: 78 03:31:26 -316.838236 19.8441 BFGS: 79 03:31:27 -318.350177 18.7332 BFGS: 80 03:31:27 -319.823872 17.3968 BFGS: 81 03:31:27 -321.256175 15.8026 BFGS: 82 03:31:27 -322.622884 13.9838 BFGS: 83 03:31:27 -323.894738 11.9810 BFGS: 84 03:31:27 -324.797082 10.3468 BFGS: 85 03:31:27 -325.479655 8.9941 BFGS: 86 03:31:27 -326.032948 7.8455 BFGS: 87 03:31:27 -326.504885 6.8462 BFGS: 88 03:31:27 -326.922429 5.9715 BFGS: 89 03:31:27 -327.304129 5.1990 BFGS: 90 03:31:27 -327.661910 4.5110 BFGS: 91 03:31:27 -328.003850 4.6792 BFGS: 92 03:31:27 -328.335278 5.2818 BFGS: 93 03:31:27 -328.659658 5.8223 BFGS: 94 03:31:27 -328.979419 6.3061 BFGS: 95 03:31:27 -329.295915 6.7631 BFGS: 96 03:31:27 -329.610607 7.1424 BFGS: 97 03:31:27 -329.922928 7.4596 BFGS: 98 03:31:27 -330.231393 7.7235 BFGS: 99 03:31:27 -330.535961 7.9275 BFGS: 100 03:31:27 -330.835719 8.0730 BFGS: 101 03:31:27 -331.129391 8.1635 BFGS: 102 03:31:27 -331.415981 8.1963 BFGS: 103 03:31:27 -331.694712 8.1669 BFGS: 104 03:31:27 -331.964051 8.0716 BFGS: 105 03:31:27 -332.223051 7.9079 BFGS: 106 03:31:27 -332.470923 7.6786 BFGS: 107 03:31:27 -332.707283 7.3707 BFGS: 108 03:31:27 -332.932034 6.9985 BFGS: 109 03:31:27 -333.145826 7.1740 BFGS: 110 03:31:27 -333.350201 7.3329 BFGS: 111 03:31:27 -333.547603 7.4498 BFGS: 112 03:31:27 -333.740975 7.5168 BFGS: 113 03:31:27 -333.936140 7.5206 BFGS: 114 03:31:27 -334.139250 7.4500 BFGS: 115 03:31:27 -334.356179 7.2802 BFGS: 116 03:31:27 -334.596450 6.9913 BFGS: 117 03:31:27 -334.818578 6.6277 BFGS: 118 03:31:27 -335.032584 6.2048 BFGS: 119 03:31:27 -335.243211 5.7347 BFGS: 120 03:31:27 -335.451715 5.2034 BFGS: 121 03:31:27 -335.658750 4.6418 BFGS: 122 03:31:27 -335.861270 3.9967 BFGS: 123 03:31:28 -336.059346 3.2960 BFGS: 124 03:31:28 -336.251389 2.5505 BFGS: 125 03:31:28 -336.435434 2.0319 BFGS: 126 03:31:28 -336.609815 1.8723 BFGS: 127 03:31:28 -336.772991 1.6001 BFGS: 128 03:31:28 -336.916551 1.5726 BFGS: 129 03:31:28 -336.979694 1.6245 BFGS: 130 03:31:28 -337.047269 1.3504 BFGS: 131 03:31:28 -337.071389 0.9756 BFGS: 132 03:31:28 -337.085593 0.5857 BFGS: 133 03:31:28 -337.094108 0.4980 BFGS: 134 03:31:28 -337.099564 0.3846 BFGS: 135 03:31:28 -337.101513 0.2386 BFGS: 136 03:31:28 -337.102232 0.1070 BFGS: 137 03:31:28 -337.102448 0.0325 BFGS: 138 03:31:28 -337.102484 0.0075 BFGS: 139 03:31:28 -337.102487 0.0022 BFGS: 140 03:31:28 -337.102488 0.0009 BFGS: 141 03:31:28 -337.102488 0.0004 BFGS: 142 03:31:28 -337.102488 0.0001 BFGS: 143 03:31:28 -337.102488 0.0001 BFGS: 144 03:31:28 -337.102488 0.0000 BFGS: 145 03:31:28 -337.102488 0.0000 BFGS: 146 03:31:28 -337.102488 0.0000 BFGS: 147 03:31:28 -337.102488 0.0000 BFGS: 148 03:31:28 -337.102488 0.0000 BFGS: 149 03:31:28 -337.102488 0.0000 Minimization converged after 149 steps. Maximum force component: 7.383670347610016e-09 eV/Angstrom Maximum stress component: 6.841933541301587e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.00000000e+00 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 4.61342076e-12] [2.25308661e-12 7.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 1.00000000e+00 2.50000000e-01] [7.50000000e-01 8.36637653e-12 7.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 8.36637601e-12 7.50000000e-01] [2.50000000e-01 1.00000000e+00 2.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [2.66536510e-13 7.50000000e-01 1.00000000e+00] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 1.97615257e-11]] cellpar = Cell([[4.735429688763966, 2.1745840163432804e-35, 0.0], [-3.5546108914483724e-36, 6.696908889691247, 0.0], [0.0, 0.0, 4.735429688885839]]) forces = [[ 2.03377089e-09 -1.05658592e-29 -1.90719077e-09] [-2.03377089e-09 2.11317184e-29 -1.90719077e-09] [-2.03377089e-09 1.05658592e-29 1.90719077e-09] [ 2.03377089e-09 -5.28292961e-30 1.90719077e-09] [-9.10693623e-10 5.03445407e-09 -1.03785214e-09] [ 9.10693623e-10 -5.03445407e-09 -1.03785214e-09] [ 9.10693623e-10 5.03445407e-09 1.03785214e-09] [-9.10693623e-10 -5.03445407e-09 1.03785214e-09] [ 9.10693623e-10 -5.03445407e-09 1.03785214e-09] [-9.10693623e-10 5.03445407e-09 1.03785214e-09] [-9.10693623e-10 -5.03445407e-09 -1.03785214e-09] [ 9.10693623e-10 5.03445407e-09 -1.03785214e-09] [-8.96381897e-10 -2.64146480e-29 7.38367035e-09] [ 8.96381897e-10 -3.16975777e-29 7.38367035e-09] [ 8.96381897e-10 3.16975777e-29 -7.38367035e-09] [-8.96381897e-10 -3.16975777e-29 -7.38367035e-09]] stress = [-6.86800538e-11 4.57110221e-10 6.84193354e-10 0.00000000e+00 0.00000000e+00 -3.10940050e-33] energy per atom = -21.068905481171488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oP16_62_cd_c, while relaxed is A3B_cP4_221_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.