element(s): ['Co', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3445', '0.22140278', '0.43901513'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti', 'Ti'] representative atom coordinates = [[0.34640278 0.34640278 0.34640278] [0.125 0.125 0.125 ] [0.68598487 0. 0. ]] spacegroup = 227 cell = [[11.3445, 0, 0], [0, 11.3445, 0], [0, 0, 11.3445]] ========================================= Step Time Energy fmax BFGS: 0 17:19:54 -666.634075 27.4439 BFGS: 1 17:19:54 -704.219296 25.3656 BFGS: 2 17:19:54 -713.305262 24.7398 BFGS: 3 17:19:54 -719.659634 24.2645 BFGS: 4 17:19:55 -724.926979 23.8396 BFGS: 5 17:19:55 -729.626942 23.4489 BFGS: 6 17:19:56 -733.966874 23.0760 BFGS: 7 17:19:56 -738.059577 22.7222 BFGS: 8 17:19:56 -741.966039 22.3737 BFGS: 9 17:19:56 -745.727418 22.0335 BFGS: 10 17:19:57 -749.370198 21.7093 BFGS: 11 17:19:57 -752.910608 21.3817 BFGS: 12 17:19:57 -756.363798 21.0591 BFGS: 13 17:19:57 -759.739269 20.7410 BFGS: 14 17:19:58 -763.044164 20.4271 BFGS: 15 17:19:58 -766.283969 20.1170 BFGS: 16 17:19:58 -769.462959 19.8105 BFGS: 17 17:19:58 -772.584510 19.5074 BFGS: 18 17:19:59 -775.651328 19.2077 BFGS: 19 17:19:59 -778.665607 18.9110 BFGS: 20 17:19:59 -781.629152 18.6174 BFGS: 21 17:20:00 -784.543468 18.3268 BFGS: 22 17:20:00 -787.409826 18.0391 BFGS: 23 17:20:01 -790.229314 17.7543 BFGS: 24 17:20:01 -793.002878 17.4722 BFGS: 25 17:20:01 -795.731349 17.1929 BFGS: 26 17:20:02 -798.415469 16.9163 BFGS: 27 17:20:02 -801.055909 16.6423 BFGS: 28 17:20:02 -803.653282 16.3710 BFGS: 29 17:20:02 -806.208154 16.1023 BFGS: 30 17:20:03 -808.721054 15.8362 BFGS: 31 17:20:03 -811.192480 15.5726 BFGS: 32 17:20:03 -813.622904 15.3115 BFGS: 33 17:20:03 -816.012780 15.0529 BFGS: 34 17:20:04 -818.362540 14.7967 BFGS: 35 17:20:04 -820.672606 14.5431 BFGS: 36 17:20:04 -822.943384 14.2918 BFGS: 37 17:20:04 -825.175797 14.0497 BFGS: 38 17:20:05 -827.369194 13.8031 BFGS: 39 17:20:05 -829.524664 13.5590 BFGS: 40 17:20:05 -831.642515 13.3172 BFGS: 41 17:20:05 -833.723473 13.0800 BFGS: 42 17:20:05 -835.767728 12.8428 BFGS: 43 17:20:06 -837.775356 12.6078 BFGS: 44 17:20:07 -839.746692 12.3751 BFGS: 45 17:20:07 -841.682079 12.1446 BFGS: 46 17:20:07 -843.581853 11.9163 BFGS: 47 17:20:07 -845.446347 11.6902 BFGS: 48 17:20:08 -847.275892 11.4663 BFGS: 49 17:20:08 -849.070815 11.2445 BFGS: 50 17:20:09 -850.831441 11.0249 BFGS: 51 17:20:09 -852.558092 10.8073 BFGS: 52 17:20:09 -854.251087 10.5919 BFGS: 53 17:20:09 -855.910741 10.3786 BFGS: 54 17:20:10 -857.537367 10.1673 BFGS: 55 17:20:10 -859.131275 9.9580 BFGS: 56 17:20:10 -860.692774 9.7508 BFGS: 57 17:20:11 -862.222167 9.5456 BFGS: 58 17:20:11 -863.719757 9.3424 BFGS: 59 17:20:12 -865.185844 9.1412 BFGS: 60 17:20:12 -866.620723 8.9419 BFGS: 61 17:20:13 -868.024688 8.7445 BFGS: 62 17:20:13 -869.398032 8.5491 BFGS: 63 17:20:13 -870.741043 8.3556 BFGS: 64 17:20:14 -872.054008 8.1640 BFGS: 65 17:20:14 -873.337209 7.9743 BFGS: 66 17:20:14 -874.591715 7.7953 BFGS: 67 17:20:15 -875.816970 7.6095 BFGS: 68 17:20:15 -877.013348 7.4253 BFGS: 69 17:20:15 -878.181150 7.2429 BFGS: 70 17:20:15 -879.320854 7.0645 BFGS: 71 17:20:15 -880.432484 6.8857 BFGS: 72 17:20:16 -881.516333 6.7087 BFGS: 73 17:20:16 -882.572662 6.5334 BFGS: 74 17:20:16 -883.601724 6.3598 BFGS: 75 17:20:16 -884.603772 6.1880 BFGS: 76 17:20:16 -885.579057 6.0179 BFGS: 77 17:20:17 -886.528110 5.8517 BFGS: 78 17:20:17 -887.450596 5.6850 BFGS: 79 17:20:17 -888.347104 5.5199 BFGS: 80 17:20:17 -889.217873 5.3564 BFGS: 81 17:20:17 -890.063140 5.1946 BFGS: 82 17:20:18 -890.883142 5.0344 BFGS: 83 17:20:18 -891.678113 4.8759 BFGS: 84 17:20:18 -892.448287 4.7189 BFGS: 85 17:20:18 -893.193895 4.5635 BFGS: 86 17:20:19 -893.915205 4.4142 BFGS: 87 17:20:19 -894.612976 4.2620 BFGS: 88 17:20:19 -895.286875 4.1113 BFGS: 89 17:20:20 -895.937130 3.9621 BFGS: 90 17:20:20 -896.563965 3.8144 BFGS: 91 17:20:20 -897.167598 3.6682 BFGS: 92 17:20:21 -897.748249 3.5235 BFGS: 93 17:20:21 -898.306134 3.3803 BFGS: 94 17:20:21 -898.841467 3.2385 BFGS: 95 17:20:21 -899.354460 3.0982 BFGS: 96 17:20:22 -899.845325 2.9594 BFGS: 97 17:20:22 -900.314618 2.8265 BFGS: 98 17:20:22 -900.762195 2.6905 BFGS: 99 17:20:22 -901.188299 2.5560 BFGS: 100 17:20:22 -901.593130 2.4228 BFGS: 101 17:20:23 -901.976886 2.2910 BFGS: 102 17:20:23 -902.339858 2.1651 BFGS: 103 17:20:23 -902.682386 2.0405 BFGS: 104 17:20:24 -903.005153 1.9151 BFGS: 105 17:20:24 -903.307682 1.7888 BFGS: 106 17:20:25 -903.590158 1.6637 BFGS: 107 17:20:25 -903.852761 1.5400 BFGS: 108 17:20:25 -904.095672 1.4176 BFGS: 109 17:20:26 -904.319067 1.2965 BFGS: 110 17:20:26 -904.523120 1.1766 BFGS: 111 17:20:26 -904.708003 1.0581 BFGS: 112 17:20:26 -904.873884 0.9408 BFGS: 113 17:20:27 -905.020927 0.8247 BFGS: 114 17:20:27 -905.149292 0.7099 BFGS: 115 17:20:27 -905.259133 0.5964 BFGS: 116 17:20:27 -905.350601 0.4841 BFGS: 117 17:20:28 -905.423833 0.3730 BFGS: 118 17:20:28 -905.478959 0.2631 BFGS: 119 17:20:28 -905.516085 0.1544 BFGS: 120 17:20:28 -905.535285 0.0839 BFGS: 121 17:20:28 -905.538267 0.0492 BFGS: 122 17:20:29 -905.538402 0.0445 BFGS: 123 17:20:29 -905.539164 0.0079 BFGS: 124 17:20:29 -905.539212 0.0022 BFGS: 125 17:20:29 -905.539216 0.0003 BFGS: 126 17:20:29 -905.539216 0.0001 BFGS: 127 17:20:29 -905.539216 0.0000 BFGS: 128 17:20:29 -905.539216 0.0000 BFGS: 129 17:20:29 -905.539216 0.0000 BFGS: 130 17:20:30 -905.539216 0.0000 BFGS: 131 17:20:30 -905.539216 0.0000 Minimization converged after 131 steps. Maximum force component: 7.387564334788138e-10 eV/Angstrom Maximum stress component: 8.070893214046974e-12 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.38752775e-01 3.38752775e-01 3.38752775e-01] [6.61247225e-01 1.61247225e-01 8.38752775e-01] [1.61247225e-01 8.38752775e-01 6.61247225e-01] [8.38752775e-01 6.61247225e-01 1.61247225e-01] [8.87527746e-02 5.88752775e-01 4.11247225e-01] [9.11247225e-01 9.11247225e-01 9.11247225e-01] [5.88752775e-01 4.11247225e-01 8.87527746e-02] [4.11247225e-01 8.87527746e-02 5.88752775e-01] [5.88752775e-01 8.87527746e-02 4.11247225e-01] [8.87527746e-02 4.11247225e-01 5.88752775e-01] [4.11247225e-01 5.88752775e-01 8.87527746e-02] [1.61247225e-01 6.61247225e-01 8.38752775e-01] [6.61247225e-01 8.38752775e-01 1.61247225e-01] [8.38752775e-01 1.61247225e-01 6.61247225e-01] [3.38752775e-01 8.38752775e-01 8.38752775e-01] [6.61247225e-01 6.61247225e-01 3.38752775e-01] [1.61247225e-01 3.38752775e-01 1.61247225e-01] [8.87527746e-02 8.87527746e-02 9.11247225e-01] [9.11247225e-01 4.11247225e-01 4.11247225e-01] [5.88752775e-01 9.11247225e-01 5.88752775e-01] [5.88752775e-01 5.88752775e-01 9.11247225e-01] [8.87527746e-02 9.11247225e-01 8.87527746e-02] [1.61247225e-01 1.61247225e-01 3.38752775e-01] [6.61247225e-01 3.38752775e-01 6.61247225e-01] [8.38752775e-01 3.38752775e-01 8.38752775e-01] [3.38752775e-01 6.61247225e-01 6.61247225e-01] [4.11247225e-01 9.11247225e-01 4.11247225e-01] [9.11247225e-01 8.87527746e-02 8.87527746e-02] [9.11247225e-01 5.88752775e-01 5.88752775e-01] [3.38752775e-01 1.61247225e-01 1.61247225e-01] [8.38752775e-01 8.38752775e-01 3.38752775e-01] [4.11247225e-01 4.11247225e-01 9.11247225e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.88266614e-01 2.34874632e-16 2.34874632e-16] [3.11733386e-01 5.00000000e-01 5.00000000e-01] [8.11733386e-01 5.00000000e-01 2.34874632e-16] [1.88266614e-01 2.34874632e-16 5.00000000e-01] [1.56583088e-16 6.88266614e-01 2.34874632e-16] [5.00000000e-01 3.11733386e-01 5.00000000e-01] [1.56583088e-16 8.11733386e-01 5.00000000e-01] [5.00000000e-01 1.88266614e-01 2.34874632e-16] [1.17437316e-16 2.34874632e-16 6.88266614e-01] [5.00000000e-01 5.00000000e-01 3.11733386e-01] [5.00000000e-01 2.34874632e-16 8.11733386e-01] [1.17437316e-16 5.00000000e-01 1.88266614e-01] [7.50000000e-01 9.38266614e-01 7.50000000e-01] [2.50000000e-01 5.61733386e-01 2.50000000e-01] [2.50000000e-01 6.17333860e-02 7.50000000e-01] [7.50000000e-01 4.38266614e-01 2.50000000e-01] [4.38266614e-01 2.50000000e-01 7.50000000e-01] [6.17333860e-02 7.50000000e-01 2.50000000e-01] [5.61733386e-01 2.50000000e-01 2.50000000e-01] [9.38266614e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.17333860e-02] [2.50000000e-01 7.50000000e-01 4.38266614e-01] [7.50000000e-01 7.50000000e-01 9.38266614e-01] [2.50000000e-01 2.50000000e-01 5.61733386e-01] [4.38266614e-01 7.50000000e-01 2.50000000e-01] [6.17333860e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.38266614e-01 7.50000000e-01] [7.50000000e-01 6.17333860e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.38266614e-01] [2.50000000e-01 7.50000000e-01 6.17333860e-02] [1.56583088e-16 1.88266614e-01 5.00000000e-01] [5.00000000e-01 8.11733386e-01 2.34874632e-16] [8.11733386e-01 2.34874632e-16 5.00000000e-01] [1.88266614e-01 5.00000000e-01 2.34874632e-16] [5.00000000e-01 2.34874632e-16 1.88266614e-01] [1.56583088e-16 5.00000000e-01 8.11733386e-01] [6.88266614e-01 5.00000000e-01 5.00000000e-01] [3.11733386e-01 2.34874632e-16 2.34874632e-16] [1.56583088e-16 3.11733386e-01 2.34874632e-16] [5.00000000e-01 6.88266614e-01 5.00000000e-01] [5.61733386e-01 7.50000000e-01 7.50000000e-01] [9.38266614e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.61733386e-01] [2.50000000e-01 2.50000000e-01 9.38266614e-01] [2.50000000e-01 9.38266614e-01 2.50000000e-01] [7.50000000e-01 5.61733386e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.88266614e-01] [1.56583088e-16 2.34874632e-16 3.11733386e-01]] cellpar = Cell([[12.056085744707536, -6.683473043252756e-33, -9.479495317827301e-33], [8.812481393403943e-34, 12.056085744707536, 2.78841623222833e-17], [5.87547492200628e-32, 2.788416232228349e-17, 12.056085744707536]]) forces = [[-1.36408781e-10 -1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 -1.36408781e-10 1.36408781e-10] [-1.36408781e-10 1.36408781e-10 1.36408781e-10] [-1.36408781e-10 -1.36408781e-10 1.36408781e-10] [ 1.36408781e-10 1.36408781e-10 1.36408781e-10] [-1.36408781e-10 1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 -1.36408781e-10 -1.36408781e-10] [-1.36408781e-10 -1.36408781e-10 1.36408781e-10] [-1.36408781e-10 1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 -1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 -1.36408781e-10 1.36408781e-10] [-1.36408781e-10 1.36408781e-10 1.36408781e-10] [-1.36408781e-10 -1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 -1.36408781e-10 1.36408781e-10] [-1.36408781e-10 -1.36408781e-10 1.36408781e-10] [ 1.36408781e-10 1.36408781e-10 1.36408781e-10] [-1.36408781e-10 1.36408781e-10 -1.36408781e-10] [-1.36408781e-10 -1.36408781e-10 1.36408781e-10] [-1.36408781e-10 1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 -1.36408781e-10 1.36408781e-10] [-1.36408781e-10 -1.36408781e-10 -1.36408781e-10] [-1.36408781e-10 1.36408781e-10 1.36408781e-10] [ 1.36408781e-10 1.36408781e-10 1.36408781e-10] [ 1.36408781e-10 -1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 -1.36408781e-10 -1.36408781e-10] [-1.36408781e-10 1.36408781e-10 1.36408781e-10] [-1.36408781e-10 -1.36408781e-10 -1.36408781e-10] [ 1.36408781e-10 1.36408781e-10 1.36408781e-10] [ 1.66760791e-62 3.56646552e-30 3.36832854e-30] [ 7.92547893e-31 -6.20416397e-30 4.75528736e-30] [-4.75528736e-30 -4.75528736e-30 2.37764368e-30] [ 2.27857519e-30 -4.75528736e-30 -1.50584100e-29] [-7.13293104e-30 3.17019157e-30 3.96273946e-30] [-2.77391762e-30 1.58509579e-30 9.90684866e-30] [ 4.23517780e-30 -3.46739703e-30 -1.98136973e-30] [-7.92547893e-31 1.83306046e-48 7.92547893e-31] [-2.77391762e-30 3.96273946e-30 3.07112308e-30] [-1.30522731e-29 1.18882184e-30 -3.17019157e-30] [-9.90684866e-31 -5.54783525e-30 3.96273946e-30] [-9.51057471e-30 4.35901341e-30 9.90684866e-30] [-1.98136973e-31 2.37764368e-30 7.92547893e-31] [-2.37764368e-30 -3.56646552e-30 3.17019157e-30] [ 7.92547893e-31 -4.45808190e-31 -2.77391762e-30] [-1.58509579e-30 1.18882184e-30 3.56646552e-30] [ 7.38756433e-10 -2.85634570e-30 9.90684866e-31] [-7.38756433e-10 -2.57578065e-30 7.92547893e-31] [-7.38756433e-10 -1.98136973e-31 3.17019157e-30] [ 7.38756433e-10 2.97205460e-31 4.25994492e-30] [-6.93479406e-31 7.38756433e-10 1.70944034e-27] [-2.27857519e-30 -7.38756433e-10 -1.70756733e-27] [ 3.26926006e-30 -7.38756433e-10 -1.70830105e-27] [ 5.39999255e-44 7.38756433e-10 1.70864779e-27] [ 1.68416427e-30 1.70854873e-27 7.38756433e-10] [ 4.06180795e-30 -1.70468505e-27 -7.38756433e-10] [-9.90684866e-31 -1.70587388e-27 -7.38756433e-10] [-5.82027359e-31 1.70914314e-27 7.38756433e-10] [ 5.64690374e-30 7.38756433e-10 1.71062916e-27] [ 1.98136973e-31 -7.38756433e-10 -1.70844966e-27] [-8.11123234e-31 -7.38756433e-10 -1.70686456e-27] [-3.76460249e-30 7.38756433e-10 1.70983662e-27] [ 7.38756433e-10 1.98136973e-30 3.36832854e-30] [-7.38756433e-10 1.36219169e-30 -3.36832854e-30] [-7.38756433e-10 -1.98136973e-30 -7.92547893e-31] [ 7.38756433e-10 6.81095845e-31 -9.96876646e-31] [ 3.56646552e-30 -1.70745897e-27 -7.38756433e-10] [ 8.97808160e-31 1.71233809e-27 7.38756433e-10] [-5.94410920e-30 1.71419563e-27 7.38756433e-10] [ 1.68416427e-30 -1.70438785e-27 -7.38756433e-10] [ 7.38756433e-10 -1.58509579e-30 1.38695881e-30] [-7.38756433e-10 -5.84504071e-30 -1.95660261e-30] [-1.98136973e-30 7.38756433e-10 1.70527947e-27] [ 2.03090398e-30 -7.38756433e-10 -1.71251146e-27] [ 5.74597222e-30 1.70696363e-27 7.38756433e-10] [-9.90684866e-31 -1.71003475e-27 -7.38756433e-10] [ 1.90706837e-30 7.38756433e-10 1.71301919e-27] [ 5.74597222e-30 -7.38756433e-10 -1.70329810e-27] [-7.38756433e-10 1.04021911e-30 1.18882184e-30] [ 7.38756433e-10 7.92547893e-31 4.16087644e-30] [-2.97205460e-31 1.70752089e-27 7.38756433e-10] [ 9.90684866e-31 -1.70428878e-27 -7.38756433e-10] [ 7.38756433e-10 -3.96273946e-31 3.26926006e-30] [-7.38756433e-10 2.67484914e-30 1.78323276e-30] [ 2.89543132e-30 -7.38756433e-10 -1.70874686e-27] [ 5.94410920e-31 7.38756433e-10 1.70508133e-27] [-7.38756433e-10 3.56646552e-30 1.58509579e-30] [ 7.38756433e-10 -1.08975335e-30 -1.23216430e-30] [ 1.36219169e-30 -1.70976231e-27 -7.38756433e-10] [ 3.60029365e-42 1.70884593e-27 7.38756433e-10] [-6.93479406e-31 7.38756433e-10 1.70532900e-27] [-7.92547893e-30 -7.38756433e-10 -1.70607201e-27] [-1.38695881e-30 1.71003475e-27 7.38756433e-10] [-6.19178041e-31 -1.70573766e-27 -7.38756433e-10]] stress = [ 8.07089321e-12 8.07089321e-12 8.07089321e-12 -5.94126915e-27 9.59898744e-60 -7.74617681e-61] energy per atom = -9.432700169822294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0