element(s): ['Co', 'Ti'] AFLOW prototype label: A2B_oC48_63_acdfg_2f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8175', '1.8741048', '3.3527556', '0.30366194', '0.13991699', '0.12622229', '0.47746864', '0.095231286', '0.20013361', '0.84390773', '0.24716962', '0.55032374'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0.30366194 0.25 ] [0.25 0.25 0. ] [0. 0.13991699 0.12622229] [0.74716962 0.05032374 0.25 ] [0. 0.47746864 0.09523129] [0. 0.20013361 0.84390773]] spacegroup = 63 cell = [[4.8175, 0, 0], [0, 9.0285, 0], [0, 0, 16.1519]] ========================================= Step Time Energy fmax BFGS: 0 16:05:47 -491.871341 6.503356 BFGS: 1 16:05:49 -492.828271 6.481232 BFGS: 2 16:05:49 -493.600347 6.431320 BFGS: 3 16:05:50 -494.295603 6.366968 BFGS: 4 16:05:51 -494.948500 6.299115 BFGS: 5 16:05:52 -495.569852 6.227878 BFGS: 6 16:05:53 -496.166638 6.161426 BFGS: 7 16:05:53 -496.742126 6.086330 BFGS: 8 16:05:54 -497.298766 6.009362 BFGS: 9 16:05:55 -497.838052 5.932055 BFGS: 10 16:05:56 -498.360824 5.851791 BFGS: 11 16:05:57 -498.867894 5.769947 BFGS: 12 16:05:58 -499.359827 5.686601 BFGS: 13 16:05:58 -499.837152 5.603907 BFGS: 14 16:05:59 -500.300348 5.517665 BFGS: 15 16:05:59 -500.749748 5.431695 BFGS: 16 16:06:00 -501.185874 5.342656 BFGS: 17 16:06:01 -501.608956 5.253331 BFGS: 18 16:06:01 -502.019343 5.162346 BFGS: 19 16:06:02 -502.417363 5.072163 BFGS: 20 16:06:03 -502.803129 4.977805 BFGS: 21 16:06:04 -503.176922 4.881926 BFGS: 22 16:06:05 -503.539134 4.785057 BFGS: 23 16:06:06 -503.890058 4.689203 BFGS: 24 16:06:07 -504.229902 4.589269 BFGS: 25 16:06:07 -504.558767 4.487976 BFGS: 26 16:06:08 -504.876937 4.387412 BFGS: 27 16:06:09 -505.184614 4.283705 BFGS: 28 16:06:09 -505.482020 4.180273 BFGS: 29 16:06:10 -505.769455 4.073661 BFGS: 30 16:06:11 -506.046933 3.967442 BFGS: 31 16:06:12 -506.314658 3.858180 BFGS: 32 16:06:13 -506.572709 3.747526 BFGS: 33 16:06:14 -506.821272 3.635815 BFGS: 34 16:06:15 -507.060536 3.525067 BFGS: 35 16:06:16 -507.290572 3.410373 BFGS: 36 16:06:16 -507.511474 3.294481 BFGS: 37 16:06:17 -507.723363 3.177256 BFGS: 38 16:06:17 -507.926359 3.058755 BFGS: 39 16:06:18 -508.120561 2.938957 BFGS: 40 16:06:19 -508.306102 2.821909 BFGS: 41 16:06:20 -508.483210 2.700795 BFGS: 42 16:06:20 -508.651974 2.578820 BFGS: 43 16:06:21 -508.812568 2.457889 BFGS: 44 16:06:23 -508.964917 2.331768 BFGS: 45 16:06:23 -509.109164 2.206602 BFGS: 46 16:06:25 -509.245287 2.079468 BFGS: 47 16:06:26 -509.373372 1.951857 BFGS: 48 16:06:27 -509.493537 1.821250 BFGS: 49 16:06:27 -509.605767 1.689456 BFGS: 50 16:06:28 -509.710131 1.556955 BFGS: 51 16:06:29 -509.806729 1.423145 BFGS: 52 16:06:30 -509.895630 1.288420 BFGS: 53 16:06:31 -509.976944 1.154116 BFGS: 54 16:06:32 -510.050779 1.019273 BFGS: 55 16:06:33 -510.117352 0.884088 BFGS: 56 16:06:34 -510.176703 0.782183 BFGS: 57 16:06:35 -510.229079 0.772222 BFGS: 58 16:06:36 -510.274489 0.757775 BFGS: 59 16:06:36 -510.313297 0.737914 BFGS: 60 16:06:37 -510.345704 0.711021 BFGS: 61 16:06:37 -510.372013 0.676433 BFGS: 62 16:06:38 -510.392782 0.628921 BFGS: 63 16:06:39 -510.409073 0.565538 BFGS: 64 16:06:40 -510.422882 0.466678 BFGS: 65 16:06:40 -510.435788 0.345858 BFGS: 66 16:06:41 -510.452030 0.305255 BFGS: 67 16:06:42 -510.466112 0.145415 BFGS: 68 16:06:43 -510.470202 0.034170 BFGS: 69 16:06:43 -510.470671 0.020795 BFGS: 70 16:06:44 -510.470686 0.016269 BFGS: 71 16:06:44 -510.470693 0.013442 BFGS: 72 16:06:45 -510.470715 0.009967 BFGS: 73 16:06:45 -510.470733 0.008166 BFGS: 74 16:06:46 -510.470740 0.004667 BFGS: 75 16:06:46 -510.470741 0.003300 BFGS: 76 16:06:47 -510.470743 0.002454 BFGS: 77 16:06:47 -510.470745 0.002599 BFGS: 78 16:06:48 -510.470747 0.001757 BFGS: 79 16:06:48 -510.470748 0.000612 BFGS: 80 16:06:49 -510.470748 0.000107 BFGS: 81 16:06:49 -510.470748 0.000013 BFGS: 82 16:06:49 -510.470748 0.000006 BFGS: 83 16:06:50 -510.470748 0.000003 BFGS: 84 16:06:50 -510.470748 0.000002 BFGS: 85 16:06:51 -510.470748 0.000001 BFGS: 86 16:06:52 -510.470748 0.000001 BFGS: 87 16:06:52 -510.470748 0.000000 BFGS: 88 16:06:53 -510.470748 0.000000 BFGS: 89 16:06:53 -510.470748 0.000000 BFGS: 90 16:06:54 -510.470748 0.000000 BFGS: 91 16:06:55 -510.470748 0.000000 BFGS: 92 16:06:56 -510.470748 0.000000 BFGS: 93 16:06:56 -510.470748 0.000000 BFGS: 94 16:06:57 -510.470748 0.000000 BFGS: 95 16:06:58 -510.470748 0.000000 BFGS: 96 16:06:59 -510.470748 0.000000 Minimization converged after 96 steps. Maximum force component: 6.578798775421003e-09 eV/Angstrom Maximum stress component: 7.58732130495957e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.34563603e-01 2.50000000e-01] [0.00000000e+00 6.65436397e-01 7.50000000e-01] [5.00000000e-01 8.34563603e-01 2.50000000e-01] [5.00000000e-01 1.65436397e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 4.19711983e-38] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 1.01606551e-36] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.28954381e-38] [0.00000000e+00 1.66666667e-01 1.25266823e-01] [0.00000000e+00 8.33333333e-01 6.25266823e-01] [0.00000000e+00 1.66666667e-01 3.74733177e-01] [6.85933446e-37 8.33333333e-01 8.74733177e-01] [5.00000000e-01 6.66666667e-01 1.25266823e-01] [5.00000000e-01 3.33333333e-01 6.25266823e-01] [5.00000000e-01 6.66666667e-01 3.74733177e-01] [5.00000000e-01 3.33333333e-01 8.74733177e-01] [7.48154595e-01 8.27181983e-02 2.50000000e-01] [2.51845405e-01 9.17281802e-01 7.50000000e-01] [2.51845405e-01 8.27181983e-02 2.50000000e-01] [7.48154595e-01 9.17281802e-01 7.50000000e-01] [2.48154595e-01 5.82718198e-01 2.50000000e-01] [7.51845405e-01 4.17281802e-01 7.50000000e-01] [7.51845405e-01 5.82718198e-01 2.50000000e-01] [2.48154595e-01 4.17281802e-01 7.50000000e-01] [1.52591278e-36 5.00000000e-01 9.36607005e-02] [5.97944929e-37 5.00000000e-01 5.93660700e-01] [0.00000000e+00 5.00000000e-01 4.06339300e-01] [1.47858927e-37 5.00000000e-01 9.06339300e-01] [5.00000000e-01 3.35664829e-12 9.36607005e-02] [5.00000000e-01 1.00000000e+00 5.93660700e-01] [5.00000000e-01 3.35664829e-12 4.06339300e-01] [5.00000000e-01 1.00000000e+00 9.06339300e-01] [5.56894899e-37 1.66666667e-01 8.43763210e-01] [1.04416733e-36 8.33333333e-01 3.43763210e-01] [0.00000000e+00 1.66666667e-01 6.56236790e-01] [0.00000000e+00 8.33333333e-01 1.56236790e-01] [5.00000000e-01 6.66666667e-01 8.43763210e-01] [5.00000000e-01 3.33333333e-01 3.43763210e-01] [5.00000000e-01 6.66666667e-01 6.56236790e-01] [5.00000000e-01 3.33333333e-01 1.56236790e-01]] cellpar = Cell([[4.868237634350548, 4.0653619555795074e-38, 0.0], [1.0651934430590658e-36, 8.432034925929633, 0.0], [0.0, 0.0, 15.8930805301122]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.25701892e-46 4.16143823e-09 0.00000000e+00] [-5.25701892e-46 -4.16143823e-09 0.00000000e+00] [ 5.25701892e-46 4.16143823e-09 0.00000000e+00] [-5.25701892e-46 -4.16143823e-09 0.00000000e+00] [-1.08010191e-30 -7.48316554e-30 1.56717874e-30] [-9.60090587e-31 -6.65170270e-30 -3.13435747e-30] [-7.20067940e-31 4.15731419e-30 -1.56717874e-30] [-4.80045293e-31 -4.00875639e-69 -1.17538405e-30] [ 9.60090587e-31 -1.33034054e-29 7.83589368e-31] [-5.40050955e-31 4.15731419e-30 1.56717874e-30] [-4.80045293e-31 1.33034054e-29 -3.52615216e-30] [-2.40022647e-31 8.31462838e-31 0.00000000e+00] [-8.31079731e-46 -6.57879878e-09 2.69297630e-11] [ 8.31079731e-46 6.57879878e-09 2.69297630e-11] [-8.31079731e-46 -6.57879878e-09 -2.69297630e-11] [ 8.31079731e-46 6.57879878e-09 -2.69297630e-11] [-8.31079731e-46 -6.57879878e-09 2.69297630e-11] [ 8.31079731e-46 6.57879878e-09 2.69297630e-11] [-8.31079731e-46 -6.57879878e-09 -2.69297630e-11] [ 8.31079731e-46 6.57879878e-09 -2.69297630e-11] [-6.04457509e-09 5.45947455e-09 -1.56717874e-30] [ 6.04457509e-09 -5.45947455e-09 -3.13435747e-30] [ 6.04457509e-09 5.45947455e-09 -4.70153621e-30] [-6.04457509e-09 -5.45947455e-09 0.00000000e+00] [-6.04457509e-09 5.45947455e-09 0.00000000e+00] [ 6.04457509e-09 -5.45947455e-09 -3.13435747e-30] [ 6.04457509e-09 5.45947455e-09 -3.13435747e-30] [-6.04457509e-09 -5.45947455e-09 0.00000000e+00] [ 9.60090587e-31 -1.06879637e-09 7.60924254e-10] [-9.60090587e-31 1.06879637e-09 7.60924254e-10] [ 4.80045293e-31 -1.06879637e-09 -7.60924254e-10] [-4.80045293e-31 1.06879637e-09 -7.60924254e-10] [ 4.80045293e-31 -1.06879637e-09 7.60924254e-10] [-4.80045293e-31 1.06879637e-09 7.60924254e-10] [-1.35017809e-46 -1.06879637e-09 -7.60924254e-10] [ 1.35017809e-46 1.06879637e-09 -7.60924254e-10] [ 2.07787615e-46 1.64483966e-09 4.50052448e-09] [-2.07787615e-46 -1.64483966e-09 4.50052448e-09] [ 2.07787615e-46 1.64483966e-09 -4.50052448e-09] [-2.07787615e-46 -1.64483966e-09 -4.50052448e-09] [ 2.07787615e-46 1.64483966e-09 4.50052448e-09] [-2.07787615e-46 -1.64483966e-09 4.50052448e-09] [ 2.07787615e-46 1.64483966e-09 -4.50052448e-09] [-2.07787615e-46 -1.64483966e-09 -4.50052448e-09]] stress = [ 7.58732130e-11 -5.35734387e-11 1.14980753e-11 0.00000000e+00 0.00000000e+00 2.40218406e-33] energy per atom = -10.634807252262979 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC48_63_acdfg_2f, while relaxed is A2B_hP24_194_fgh_ef. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.