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 16:20:14 -214.248834 15.677058 BFGS: 1 16:20:14 -216.622105 15.779099 BFGS: 2 16:20:14 -218.868437 15.809766 BFGS: 3 16:20:14 -221.045340 15.777109 BFGS: 4 16:20:15 -223.181525 15.704393 BFGS: 5 16:20:15 -225.285903 15.591162 BFGS: 6 16:20:15 -227.373465 15.445031 BFGS: 7 16:20:15 -229.442968 15.256560 BFGS: 8 16:20:16 -231.501133 15.039190 BFGS: 9 16:20:16 -233.550666 14.776036 BFGS: 10 16:20:16 -235.574515 14.488091 BFGS: 11 16:20:16 -237.536409 14.153557 BFGS: 12 16:20:17 -239.442019 13.801603 BFGS: 13 16:20:17 -241.289158 13.405645 BFGS: 14 16:20:17 -243.088110 12.992946 BFGS: 15 16:20:17 -244.833834 12.527033 BFGS: 16 16:20:18 -246.540603 12.057190 BFGS: 17 16:20:18 -248.197947 11.561959 BFGS: 18 16:20:18 -249.818524 11.137293 BFGS: 19 16:20:19 -251.397416 10.626824 BFGS: 20 16:20:19 -252.945092 10.114257 BFGS: 21 16:20:19 -254.461707 9.545452 BFGS: 22 16:20:19 -255.954254 8.964758 BFGS: 23 16:20:20 -257.425067 8.351801 BFGS: 24 16:20:20 -258.879672 7.733248 BFGS: 25 16:20:20 -260.295619 7.111398 BFGS: 26 16:20:21 -261.631037 6.644820 BFGS: 27 16:20:21 -262.896438 6.400603 BFGS: 28 16:20:21 -264.116272 6.203143 BFGS: 29 16:20:22 -265.287975 5.984565 BFGS: 30 16:20:22 -266.438880 5.813450 BFGS: 31 16:20:22 -267.551239 5.587252 BFGS: 32 16:20:23 -268.653400 5.393825 BFGS: 33 16:20:23 -269.727860 5.141321 BFGS: 34 16:20:23 -270.797814 4.884975 BFGS: 35 16:20:24 -271.852033 4.581182 BFGS: 36 16:20:24 -272.908505 4.743654 BFGS: 37 16:20:24 -273.965317 5.688280 BFGS: 38 16:20:25 -275.039349 6.649429 BFGS: 39 16:20:25 -276.126501 7.659038 BFGS: 40 16:20:25 -277.178198 8.615042 BFGS: 41 16:20:26 -278.199629 9.579988 BFGS: 42 16:20:26 -279.205331 10.497887 BFGS: 43 16:20:26 -280.201148 11.416761 BFGS: 44 16:20:27 -281.194872 12.320437 BFGS: 45 16:20:27 -282.188044 13.224286 BFGS: 46 16:20:27 -283.184396 14.114077 BFGS: 47 16:20:28 -284.182235 15.004514 BFGS: 48 16:20:28 -285.180457 15.888787 BFGS: 49 16:20:28 -286.175078 16.780664 BFGS: 50 16:20:29 -287.163848 17.656569 BFGS: 51 16:20:29 -288.136242 18.553456 BFGS: 52 16:20:29 -289.080816 19.413995 BFGS: 53 16:20:30 -289.973175 20.295361 BFGS: 54 16:20:30 -290.800949 21.073846 BFGS: 55 16:20:31 -291.520796 21.915506 BFGS: 56 16:20:31 -292.137298 22.513076 BFGS: 57 16:20:31 -292.616813 23.220161 BFGS: 58 16:20:32 -293.025810 23.584155 BFGS: 59 16:20:32 -293.424958 23.821919 BFGS: 60 16:20:32 -293.926874 23.969635 BFGS: 61 16:20:33 -294.580439 23.749787 BFGS: 62 16:20:33 -295.401066 23.665266 BFGS: 63 16:20:33 -296.323579 23.377012 BFGS: 64 16:20:34 -297.354063 23.128638 BFGS: 65 16:20:34 -298.452327 22.836647 BFGS: 66 16:20:35 -299.614660 22.542421 BFGS: 67 16:20:35 -300.820943 22.732642 BFGS: 68 16:20:35 -302.069350 22.952725 BFGS: 69 16:20:36 -303.351740 23.089019 BFGS: 70 16:20:36 -304.671772 23.142087 BFGS: 71 16:20:36 -306.029287 23.113519 BFGS: 72 16:20:37 -307.431030 23.001887 BFGS: 73 16:20:37 -308.886574 22.788268 BFGS: 74 16:20:38 -310.409893 22.482296 BFGS: 75 16:20:38 -312.032608 22.046163 BFGS: 76 16:20:38 -313.684200 21.470582 BFGS: 77 16:20:39 -315.284773 20.748347 BFGS: 78 16:20:39 -316.838236 19.844109 BFGS: 79 16:20:39 -318.350177 18.733180 BFGS: 80 16:20:40 -319.823872 17.396810 BFGS: 81 16:20:40 -321.256175 15.802619 BFGS: 82 16:20:41 -322.622884 13.983790 BFGS: 83 16:20:41 -323.894738 11.980957 BFGS: 84 16:20:41 -324.797082 10.346787 BFGS: 85 16:20:42 -325.479655 8.994109 BFGS: 86 16:20:42 -326.032948 7.845500 BFGS: 87 16:20:43 -326.504885 6.846216 BFGS: 88 16:20:43 -326.922429 5.971526 BFGS: 89 16:20:43 -327.304129 5.198983 BFGS: 90 16:20:43 -327.661910 4.511024 BFGS: 91 16:20:44 -328.003850 4.679248 BFGS: 92 16:20:44 -328.335278 5.281819 BFGS: 93 16:20:44 -328.659658 5.822298 BFGS: 94 16:20:45 -328.979419 6.306105 BFGS: 95 16:20:45 -329.295915 6.763113 BFGS: 96 16:20:45 -329.610607 7.142363 BFGS: 97 16:20:46 -329.922928 7.459622 BFGS: 98 16:20:46 -330.231393 7.723495 BFGS: 99 16:20:46 -330.535961 7.927503 BFGS: 100 16:20:47 -330.835719 8.073000 BFGS: 101 16:20:47 -331.129391 8.163450 BFGS: 102 16:20:47 -331.415981 8.196311 BFGS: 103 16:20:47 -331.694712 8.166893 BFGS: 104 16:20:48 -331.964051 8.071619 BFGS: 105 16:20:48 -332.223051 7.907894 BFGS: 106 16:20:48 -332.470923 7.678630 BFGS: 107 16:20:49 -332.707283 7.370676 BFGS: 108 16:20:49 -332.932034 6.998490 BFGS: 109 16:20:49 -333.145826 7.174014 BFGS: 110 16:20:49 -333.350201 7.332934 BFGS: 111 16:20:50 -333.547603 7.449755 BFGS: 112 16:20:50 -333.740975 7.516757 BFGS: 113 16:20:50 -333.936140 7.520553 BFGS: 114 16:20:51 -334.139250 7.449959 BFGS: 115 16:20:51 -334.356179 7.280203 BFGS: 116 16:20:51 -334.596450 6.991257 BFGS: 117 16:20:51 -334.818578 6.627715 BFGS: 118 16:20:52 -335.032584 6.204842 BFGS: 119 16:20:52 -335.243211 5.734662 BFGS: 120 16:20:52 -335.451715 5.203362 BFGS: 121 16:20:53 -335.658750 4.641809 BFGS: 122 16:20:53 -335.861270 3.996672 BFGS: 123 16:20:53 -336.059346 3.295953 BFGS: 124 16:20:54 -336.251389 2.550526 BFGS: 125 16:20:54 -336.435434 2.031878 BFGS: 126 16:20:54 -336.609815 1.872310 BFGS: 127 16:20:55 -336.772991 1.600058 BFGS: 128 16:20:55 -336.916551 1.572587 BFGS: 129 16:20:55 -336.979694 1.624461 BFGS: 130 16:20:56 -337.047269 1.350356 BFGS: 131 16:20:56 -337.071389 0.975640 BFGS: 132 16:20:56 -337.085593 0.585710 BFGS: 133 16:20:56 -337.094108 0.497999 BFGS: 134 16:20:57 -337.099564 0.384625 BFGS: 135 16:20:57 -337.101513 0.238637 BFGS: 136 16:20:57 -337.102232 0.106984 BFGS: 137 16:20:58 -337.102448 0.032544 BFGS: 138 16:20:58 -337.102484 0.007465 BFGS: 139 16:20:58 -337.102487 0.002218 BFGS: 140 16:20:59 -337.102488 0.000853 BFGS: 141 16:20:59 -337.102488 0.000359 BFGS: 142 16:20:59 -337.102488 0.000144 BFGS: 143 16:21:00 -337.102488 0.000064 BFGS: 144 16:21:00 -337.102488 0.000016 BFGS: 145 16:21:00 -337.102488 0.000003 BFGS: 146 16:21:01 -337.102488 0.000000 BFGS: 147 16:21:01 -337.102488 0.000000 BFGS: 148 16:21:01 -337.102488 0.000000 BFGS: 149 16:21:01 -337.102488 0.000000 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.