element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 17:34:29 -135.971294 1.9711 BFGS: 1 17:34:29 -136.452293 1.9649 BFGS: 2 17:34:29 -137.123189 1.9823 BFGS: 3 17:34:29 -137.643812 1.9862 BFGS: 4 17:34:29 -138.050218 1.9386 BFGS: 5 17:34:29 -138.359323 1.8242 BFGS: 6 17:34:29 -138.589653 1.6452 BFGS: 7 17:34:29 -138.779346 1.4512 BFGS: 8 17:34:29 -138.959190 1.2666 BFGS: 9 17:34:29 -139.134066 1.2246 BFGS: 10 17:34:29 -139.300251 1.1297 BFGS: 11 17:34:29 -139.451528 0.9627 BFGS: 12 17:34:29 -139.581828 0.7556 BFGS: 13 17:34:29 -139.690793 0.7725 BFGS: 14 17:34:29 -139.780894 0.9335 BFGS: 15 17:34:29 -139.857078 1.0691 BFGS: 16 17:34:29 -139.923805 1.1831 BFGS: 17 17:34:29 -139.984685 1.2786 BFGS: 18 17:34:29 -140.042728 1.3577 BFGS: 19 17:34:29 -140.100255 1.4207 BFGS: 20 17:34:29 -140.159220 1.4653 BFGS: 21 17:34:29 -140.219739 1.4981 BFGS: 22 17:34:29 -140.281850 1.5210 BFGS: 23 17:34:29 -140.345436 1.5351 BFGS: 24 17:34:29 -140.410612 1.5416 BFGS: 25 17:34:29 -140.477148 1.5429 BFGS: 26 17:34:29 -140.544719 1.5407 BFGS: 27 17:34:29 -140.613131 1.5359 BFGS: 28 17:34:29 -140.682061 1.5308 BFGS: 29 17:34:29 -140.751515 1.5274 BFGS: 30 17:34:29 -140.821582 1.5257 BFGS: 31 17:34:29 -140.892414 1.5208 BFGS: 32 17:34:29 -140.968666 1.5042 BFGS: 33 17:34:29 -141.061518 1.4734 BFGS: 34 17:34:29 -141.177175 1.4338 BFGS: 35 17:34:29 -141.317298 1.3930 BFGS: 36 17:34:29 -141.473363 1.3580 BFGS: 37 17:34:29 -141.637740 1.3295 BFGS: 38 17:34:29 -141.810128 1.3049 BFGS: 39 17:34:29 -141.990128 1.3025 BFGS: 40 17:34:29 -142.163072 1.3408 BFGS: 41 17:34:29 -142.333732 1.3523 BFGS: 42 17:34:29 -142.491171 1.4655 BFGS: 43 17:34:29 -142.628424 1.4116 BFGS: 44 17:34:29 -142.731594 1.2891 BFGS: 45 17:34:29 -142.819618 1.1617 BFGS: 46 17:34:29 -142.901582 1.0224 BFGS: 47 17:34:29 -142.979294 0.8768 BFGS: 48 17:34:29 -143.050617 0.7218 BFGS: 49 17:34:29 -143.113241 0.5563 BFGS: 50 17:34:29 -143.164728 0.3784 BFGS: 51 17:34:29 -143.202213 0.2100 BFGS: 52 17:34:29 -143.221281 0.0695 BFGS: 53 17:34:29 -143.223519 0.0549 BFGS: 54 17:34:29 -143.225191 0.0411 BFGS: 55 17:34:29 -143.225569 0.0300 BFGS: 56 17:34:29 -143.226305 0.0337 BFGS: 57 17:34:29 -143.226997 0.0391 BFGS: 58 17:34:29 -143.227749 0.0461 BFGS: 59 17:34:29 -143.228412 0.0472 BFGS: 60 17:34:29 -143.229286 0.0446 BFGS: 61 17:34:29 -143.230464 0.0585 BFGS: 62 17:34:29 -143.231867 0.0799 BFGS: 63 17:34:29 -143.233176 0.0879 BFGS: 64 17:34:29 -143.234778 0.0786 BFGS: 65 17:34:29 -143.237698 0.0911 BFGS: 66 17:34:29 -143.240823 0.0995 BFGS: 67 17:34:29 -143.255178 0.1239 BFGS: 68 17:34:29 -143.294466 0.2760 BFGS: 69 17:34:29 -143.378333 0.4987 BFGS: 70 17:34:29 -143.520233 0.7497 BFGS: 71 17:34:29 -143.730389 1.0153 BFGS: 72 17:34:29 -144.028043 1.3117 BFGS: 73 17:34:29 -144.420471 1.4893 BFGS: 74 17:34:29 -144.883568 1.5552 BFGS: 75 17:34:29 -145.380503 1.6356 BFGS: 76 17:34:29 -146.050143 1.8910 BFGS: 77 17:34:29 -146.946026 2.2517 BFGS: 78 17:34:29 -147.757650 2.3307 BFGS: 79 17:34:29 -148.169750 2.2608 BFGS: 80 17:34:29 -148.494648 2.2424 BFGS: 81 17:34:29 -148.800387 2.2338 BFGS: 82 17:34:29 -149.100409 2.2309 BFGS: 83 17:34:29 -149.401794 2.2324 BFGS: 84 17:34:29 -149.709351 2.2375 BFGS: 85 17:34:29 -150.026466 2.2428 BFGS: 86 17:34:29 -150.347105 2.1343 BFGS: 87 17:34:29 -150.630794 2.0434 BFGS: 88 17:34:29 -150.910707 1.9540 BFGS: 89 17:34:29 -151.193077 1.8583 BFGS: 90 17:34:29 -151.461168 1.7616 BFGS: 91 17:34:29 -151.730077 1.6528 BFGS: 92 17:34:29 -151.997079 1.5239 BFGS: 93 17:34:29 -152.260564 1.3641 BFGS: 94 17:34:29 -152.518720 1.1869 BFGS: 95 17:34:29 -152.763782 1.0123 BFGS: 96 17:34:29 -152.997486 1.1937 BFGS: 97 17:34:29 -153.223985 1.3588 BFGS: 98 17:34:29 -153.478460 1.4996 BFGS: 99 17:34:29 -153.789232 1.5917 BFGS: 100 17:34:29 -154.113405 1.6298 BFGS: 101 17:34:29 -154.463147 1.6627 BFGS: 102 17:34:29 -154.841592 1.7074 BFGS: 103 17:34:29 -155.158171 1.7376 BFGS: 104 17:34:29 -155.404563 1.7397 BFGS: 105 17:34:29 -155.623715 1.7222 BFGS: 106 17:34:29 -155.819489 1.6927 BFGS: 107 17:34:30 -155.984941 1.6539 BFGS: 108 17:34:30 -156.131669 1.6122 BFGS: 109 17:34:30 -156.258849 1.5731 BFGS: 110 17:34:30 -156.371760 1.5338 BFGS: 111 17:34:30 -156.467704 1.4962 BFGS: 112 17:34:30 -156.553367 1.4659 BFGS: 113 17:34:30 -156.633181 1.4457 BFGS: 114 17:34:30 -156.713957 1.4368 BFGS: 115 17:34:30 -156.796789 1.4384 BFGS: 116 17:34:30 -156.878150 1.4494 BFGS: 117 17:34:30 -156.953996 1.4684 BFGS: 118 17:34:30 -157.018103 1.4932 BFGS: 119 17:34:30 -157.065446 1.5170 BFGS: 120 17:34:30 -157.108907 1.5192 BFGS: 121 17:34:30 -157.150117 1.4932 BFGS: 122 17:34:30 -157.194467 1.4140 BFGS: 123 17:34:30 -157.208097 1.3497 BFGS: 124 17:34:30 -157.214772 1.2897 BFGS: 125 17:34:30 -157.217594 1.2516 BFGS: 126 17:34:30 -157.219224 1.2168 BFGS: 127 17:34:30 -157.220206 1.2023 BFGS: 128 17:34:30 -157.222052 1.1920 BFGS: 129 17:34:30 -157.223795 1.2063 BFGS: 130 17:34:30 -157.225393 1.2465 BFGS: 131 17:34:30 -157.226086 1.2814 BFGS: 132 17:34:30 -157.226374 1.3005 BFGS: 133 17:34:30 -157.226509 1.3114 BFGS: 134 17:34:30 -157.226565 1.3167 BFGS: 135 17:34:30 -157.226587 1.3200 BFGS: 136 17:34:30 -157.226595 1.3212 BFGS: 137 17:34:30 -157.226599 1.3225 BFGS: 138 17:34:30 -157.226600 1.3227 BFGS: 139 17:34:30 -157.226613 1.3235 BFGS: 140 17:34:30 -157.226637 1.3243 BFGS: 141 17:34:30 -157.226708 1.3258 BFGS: 142 17:34:30 -157.226883 1.3278 BFGS: 143 17:34:30 -157.227352 1.3310 BFGS: 144 17:34:30 -157.228570 1.3354 BFGS: 145 17:34:30 -157.231767 1.3411 BFGS: 146 17:34:30 -157.240079 1.3463 BFGS: 147 17:34:30 -157.261541 1.3454 BFGS: 148 17:34:30 -157.315356 1.3271 BFGS: 149 17:34:30 -157.371139 1.2971 BFGS: 150 17:34:30 -157.429376 1.2627 BFGS: 151 17:34:30 -157.489951 1.2253 BFGS: 152 17:34:30 -157.552707 1.1850 BFGS: 153 17:34:30 -157.617025 1.1419 BFGS: 154 17:34:30 -157.681929 1.0967 BFGS: 155 17:34:30 -157.746849 1.0500 BFGS: 156 17:34:30 -157.811227 1.0020 BFGS: 157 17:34:30 -157.874727 0.9525 BFGS: 158 17:34:30 -157.936956 0.9011 BFGS: 159 17:34:30 -157.997033 0.8463 BFGS: 160 17:34:30 -158.053672 0.7881 BFGS: 161 17:34:30 -158.106425 0.7266 BFGS: 162 17:34:30 -158.154929 0.6619 BFGS: 163 17:34:30 -158.198902 0.5942 BFGS: 164 17:34:30 -158.238104 0.5238 BFGS: 165 17:34:30 -158.272296 0.4506 BFGS: 166 17:34:30 -158.301204 0.3750 BFGS: 167 17:34:30 -158.324685 0.2976 BFGS: 168 17:34:30 -158.342149 0.2193 BFGS: 169 17:34:30 -158.353694 0.1413 BFGS: 170 17:34:30 -158.360266 0.0612 BFGS: 171 17:34:30 -158.361763 0.0045 BFGS: 172 17:34:30 -158.361785 0.0023 BFGS: 173 17:34:30 -158.361795 0.0007 BFGS: 174 17:34:30 -158.361796 0.0002 BFGS: 175 17:34:30 -158.361796 0.0001 BFGS: 176 17:34:30 -158.361796 0.0000 BFGS: 177 17:34:30 -158.361796 0.0000 BFGS: 178 17:34:30 -158.361796 0.0000 BFGS: 179 17:34:30 -158.361796 0.0000 BFGS: 180 17:34:30 -158.361796 0.0000 BFGS: 181 17:34:30 -158.361796 0.0000 Minimization converged after 181 steps. Maximum force component: 1.0387623304651124e-09 eV/Angstrom Maximum stress component: 1.1182431099980828e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.13897192e-01 6.13897192e-01 0.00000000e+00] [3.86102808e-01 3.86102808e-01 0.00000000e+00] [8.86102808e-01 1.13897192e-01 5.00000000e-01] [1.13897192e-01 8.86102808e-01 5.00000000e-01] [7.63205389e-02 2.79663061e-01 0.00000000e+00] [9.23679461e-01 7.20336939e-01 0.00000000e+00] [2.20336939e-01 5.76320539e-01 5.00000000e-01] [7.79663061e-01 4.23679461e-01 5.00000000e-01] [4.23679461e-01 7.79663061e-01 5.00000000e-01] [5.76320539e-01 2.20336939e-01 5.00000000e-01] [2.79663061e-01 7.63205389e-02 4.66680081e-33] [7.20336939e-01 9.23679461e-01 0.00000000e+00] [8.37909348e-01 4.28985622e-01 0.00000000e+00] [1.62090652e-01 5.71014378e-01 8.16690142e-33] [7.10143784e-02 3.37909348e-01 5.00000000e-01] [9.28985622e-01 6.62090652e-01 5.00000000e-01] [6.62090652e-01 9.28985622e-01 5.00000000e-01] [3.37909348e-01 7.10143784e-02 5.00000000e-01] [4.28985622e-01 8.37909348e-01 0.00000000e+00] [5.71014378e-01 1.62090652e-01 3.82094316e-32]] cellpar = Cell([[9.405529512114192, -3.6887593493430516e-35, 2.549089967430104e-31], [-1.985255638555737e-36, 9.405529512114223, 5.221334231617237e-17], [-4.1473311891948165e-33, 2.267725356815857e-17, 5.282398860822727]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.03876233e-09 -1.03876233e-09 -5.76652841e-27] [ 1.03876233e-09 1.03876233e-09 5.76652841e-27] [ 1.03876233e-09 -1.03876233e-09 -5.76652841e-27] [-1.03876233e-09 1.03876233e-09 5.76652841e-27] [ 1.71079667e-10 -7.67869768e-10 -4.26271025e-27] [-1.71079667e-10 7.67869768e-10 4.26271025e-27] [ 7.67869768e-10 1.71079667e-10 9.49722308e-28] [-7.67869768e-10 -1.71079667e-10 -9.49722308e-28] [-1.71079667e-10 -7.67869768e-10 -4.26271025e-27] [ 1.71079667e-10 7.67869768e-10 4.26271025e-27] [-7.67869768e-10 1.71079667e-10 9.49722308e-28] [ 7.67869768e-10 -1.71079667e-10 -9.49730446e-28] [-1.28921593e-10 1.66072004e-10 9.21923046e-28] [ 1.28921593e-10 -1.66072004e-10 -9.21857935e-28] [-1.66072004e-10 -1.28921593e-10 -7.15688284e-28] [ 1.66072004e-10 1.28921593e-10 7.15753395e-28] [ 1.28921593e-10 1.66072004e-10 9.21809102e-28] [-1.28921593e-10 -1.66072004e-10 -9.21955601e-28] [ 1.66072004e-10 -1.28921593e-10 -7.15720840e-28] [-1.66072004e-10 1.28921593e-10 7.15655729e-28]] stress = [-1.11824311e-10 -1.11824311e-10 -4.48632332e-11 3.63598477e-26 -7.66855498e-44 -1.80706256e-59] energy per atom = -7.198263436279799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0