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 11:50:30 -666.634075 27.443926 BFGS: 1 11:50:30 -704.219296 25.365604 BFGS: 2 11:50:31 -713.305262 24.739771 BFGS: 3 11:50:31 -719.659634 24.264457 BFGS: 4 11:50:32 -724.926979 23.839586 BFGS: 5 11:50:32 -729.626942 23.448904 BFGS: 6 11:50:32 -733.966874 23.076037 BFGS: 7 11:50:32 -738.059577 22.722186 BFGS: 8 11:50:33 -741.966039 22.373707 BFGS: 9 11:50:33 -745.727418 22.033518 BFGS: 10 11:50:34 -749.370198 21.709343 BFGS: 11 11:50:34 -752.910608 21.381724 BFGS: 12 11:50:35 -756.363798 21.059120 BFGS: 13 11:50:35 -759.739269 20.741046 BFGS: 14 11:50:35 -763.044164 20.427105 BFGS: 15 11:50:35 -766.283969 20.117005 BFGS: 16 11:50:36 -769.462959 19.810512 BFGS: 17 11:50:36 -772.584510 19.507443 BFGS: 18 11:50:36 -775.651328 19.207651 BFGS: 19 11:50:37 -778.665607 18.911015 BFGS: 20 11:50:37 -781.629152 18.617437 BFGS: 21 11:50:37 -784.543468 18.326833 BFGS: 22 11:50:38 -787.409826 18.039134 BFGS: 23 11:50:38 -790.229314 17.754279 BFGS: 24 11:50:38 -793.002878 17.472216 BFGS: 25 11:50:38 -795.731349 17.192899 BFGS: 26 11:50:38 -798.415469 16.916285 BFGS: 27 11:50:39 -801.055909 16.642338 BFGS: 28 11:50:39 -803.653282 16.371023 BFGS: 29 11:50:40 -806.208154 16.102308 BFGS: 30 11:50:40 -808.721054 15.836163 BFGS: 31 11:50:41 -811.192480 15.572561 BFGS: 32 11:50:41 -813.622904 15.311473 BFGS: 33 11:50:42 -816.012780 15.052876 BFGS: 34 11:50:42 -818.362540 14.796743 BFGS: 35 11:50:43 -820.672606 14.543052 BFGS: 36 11:50:43 -822.943384 14.291779 BFGS: 37 11:50:44 -825.175797 14.049672 BFGS: 38 11:50:44 -827.369194 13.803143 BFGS: 39 11:50:45 -829.524664 13.559021 BFGS: 40 11:50:45 -831.642515 13.317212 BFGS: 41 11:50:46 -833.723473 13.080047 BFGS: 42 11:50:46 -835.767728 12.842795 BFGS: 43 11:50:46 -837.775356 12.607821 BFGS: 44 11:50:46 -839.746692 12.375094 BFGS: 45 11:50:46 -841.682079 12.144594 BFGS: 46 11:50:46 -843.581853 11.916304 BFGS: 47 11:50:47 -845.446347 11.690204 BFGS: 48 11:50:47 -847.275892 11.466275 BFGS: 49 11:50:47 -849.070815 11.244498 BFGS: 50 11:50:47 -850.831441 11.024856 BFGS: 51 11:50:47 -852.558092 10.807330 BFGS: 52 11:50:47 -854.251087 10.591901 BFGS: 53 11:50:47 -855.910741 10.378553 BFGS: 54 11:50:48 -857.537367 10.167266 BFGS: 55 11:50:48 -859.131275 9.958024 BFGS: 56 11:50:48 -860.692774 9.750808 BFGS: 57 11:50:48 -862.222167 9.545603 BFGS: 58 11:50:48 -863.719757 9.342389 BFGS: 59 11:50:48 -865.185844 9.141151 BFGS: 60 11:50:48 -866.620723 8.941872 BFGS: 61 11:50:49 -868.024688 8.744534 BFGS: 62 11:50:49 -869.398032 8.549122 BFGS: 63 11:50:49 -870.741043 8.355619 BFGS: 64 11:50:50 -872.054008 8.164009 BFGS: 65 11:50:50 -873.337209 7.974275 BFGS: 66 11:50:50 -874.591715 7.795296 BFGS: 67 11:50:50 -875.816970 7.609450 BFGS: 68 11:50:51 -877.013348 7.425273 BFGS: 69 11:50:51 -878.181150 7.242889 BFGS: 70 11:50:51 -879.320854 7.064516 BFGS: 71 11:50:52 -880.432484 6.885741 BFGS: 72 11:50:52 -881.516333 6.708699 BFGS: 73 11:50:52 -882.572662 6.533401 BFGS: 74 11:50:52 -883.601724 6.359838 BFGS: 75 11:50:52 -884.603772 6.187996 BFGS: 76 11:50:53 -885.579057 6.017859 BFGS: 77 11:50:53 -886.528110 5.851715 BFGS: 78 11:50:53 -887.450596 5.684957 BFGS: 79 11:50:53 -888.347104 5.519865 BFGS: 80 11:50:54 -889.217873 5.356422 BFGS: 81 11:50:54 -890.063140 5.194615 BFGS: 82 11:50:54 -890.883142 5.034429 BFGS: 83 11:50:54 -891.678113 4.875851 BFGS: 84 11:50:55 -892.448287 4.718868 BFGS: 85 11:50:55 -893.193895 4.563467 BFGS: 86 11:50:55 -893.915205 4.414223 BFGS: 87 11:50:55 -894.612976 4.261996 BFGS: 88 11:50:55 -895.286875 4.111269 BFGS: 89 11:50:56 -895.937130 3.962061 BFGS: 90 11:50:56 -896.563965 3.814368 BFGS: 91 11:50:56 -897.167598 3.668178 BFGS: 92 11:50:56 -897.748249 3.523481 BFGS: 93 11:50:56 -898.306134 3.380265 BFGS: 94 11:50:57 -898.841467 3.238516 BFGS: 95 11:50:57 -899.354460 3.098224 BFGS: 96 11:50:57 -899.845325 2.959376 BFGS: 97 11:50:57 -900.314618 2.826518 BFGS: 98 11:50:57 -900.762195 2.690545 BFGS: 99 11:50:57 -901.188299 2.555969 BFGS: 100 11:50:58 -901.593130 2.422787 BFGS: 101 11:50:58 -901.976886 2.290988 BFGS: 102 11:50:58 -902.339858 2.165113 BFGS: 103 11:50:58 -902.682386 2.040451 BFGS: 104 11:50:58 -903.005153 1.915115 BFGS: 105 11:50:58 -903.307682 1.788758 BFGS: 106 11:50:59 -903.590158 1.663720 BFGS: 107 11:50:59 -903.852761 1.539995 BFGS: 108 11:50:59 -904.095672 1.417576 BFGS: 109 11:50:59 -904.319067 1.296453 BFGS: 110 11:51:00 -904.523120 1.176617 BFGS: 111 11:51:00 -904.708003 1.058058 BFGS: 112 11:51:00 -904.873884 0.940766 BFGS: 113 11:51:00 -905.020927 0.824732 BFGS: 114 11:51:01 -905.149292 0.709947 BFGS: 115 11:51:01 -905.259133 0.596401 BFGS: 116 11:51:01 -905.350601 0.484086 BFGS: 117 11:51:02 -905.423833 0.372992 BFGS: 118 11:51:02 -905.478959 0.263110 BFGS: 119 11:51:02 -905.516085 0.154430 BFGS: 120 11:51:03 -905.535285 0.083939 BFGS: 121 11:51:03 -905.538267 0.049185 BFGS: 122 11:51:03 -905.538402 0.044513 BFGS: 123 11:51:03 -905.539164 0.007941 BFGS: 124 11:51:04 -905.539212 0.002238 BFGS: 125 11:51:04 -905.539216 0.000295 BFGS: 126 11:51:04 -905.539216 0.000109 BFGS: 127 11:51:04 -905.539216 0.000021 BFGS: 128 11:51:04 -905.539216 0.000005 BFGS: 129 11:51:04 -905.539216 0.000000 BFGS: 130 11:51:05 -905.539216 0.000000 BFGS: 131 11:51:05 -905.539216 0.000000 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