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 17:46:57 -135.971294 1.971091 BFGS: 1 17:46:58 -136.452293 1.964894 BFGS: 2 17:46:58 -137.123189 1.982310 BFGS: 3 17:46:58 -137.643812 1.986205 BFGS: 4 17:46:58 -138.050218 1.938617 BFGS: 5 17:46:58 -138.359323 1.824200 BFGS: 6 17:46:58 -138.589653 1.645240 BFGS: 7 17:46:58 -138.779346 1.451196 BFGS: 8 17:46:58 -138.959190 1.266583 BFGS: 9 17:46:58 -139.134066 1.224627 BFGS: 10 17:46:58 -139.300251 1.129671 BFGS: 11 17:46:58 -139.451528 0.962656 BFGS: 12 17:46:58 -139.581828 0.755639 BFGS: 13 17:46:58 -139.690793 0.772478 BFGS: 14 17:46:58 -139.780894 0.933543 BFGS: 15 17:46:58 -139.857078 1.069132 BFGS: 16 17:46:58 -139.923805 1.183106 BFGS: 17 17:46:58 -139.984685 1.278576 BFGS: 18 17:46:58 -140.042728 1.357704 BFGS: 19 17:46:58 -140.100255 1.420744 BFGS: 20 17:46:58 -140.159220 1.465266 BFGS: 21 17:46:58 -140.219739 1.498138 BFGS: 22 17:46:58 -140.281850 1.521031 BFGS: 23 17:46:59 -140.345436 1.535081 BFGS: 24 17:46:59 -140.410612 1.541591 BFGS: 25 17:46:59 -140.477148 1.542927 BFGS: 26 17:46:59 -140.544719 1.540672 BFGS: 27 17:46:59 -140.613131 1.535856 BFGS: 28 17:46:59 -140.682061 1.530828 BFGS: 29 17:46:59 -140.751515 1.527405 BFGS: 30 17:46:59 -140.821582 1.525663 BFGS: 31 17:46:59 -140.892414 1.520757 BFGS: 32 17:46:59 -140.968666 1.504224 BFGS: 33 17:46:59 -141.061518 1.473412 BFGS: 34 17:46:59 -141.177175 1.433820 BFGS: 35 17:47:00 -141.317298 1.393016 BFGS: 36 17:47:00 -141.473363 1.358011 BFGS: 37 17:47:00 -141.637740 1.329479 BFGS: 38 17:47:00 -141.810128 1.304884 BFGS: 39 17:47:00 -141.990128 1.302549 BFGS: 40 17:47:01 -142.163072 1.340807 BFGS: 41 17:47:01 -142.333732 1.352306 BFGS: 42 17:47:02 -142.491171 1.465546 BFGS: 43 17:47:02 -142.628424 1.411576 BFGS: 44 17:47:02 -142.731594 1.289149 BFGS: 45 17:47:03 -142.819618 1.161676 BFGS: 46 17:47:03 -142.901582 1.022415 BFGS: 47 17:47:03 -142.979294 0.876779 BFGS: 48 17:47:03 -143.050617 0.721796 BFGS: 49 17:47:04 -143.113241 0.556326 BFGS: 50 17:47:04 -143.164728 0.378393 BFGS: 51 17:47:04 -143.202213 0.209982 BFGS: 52 17:47:04 -143.221281 0.069549 BFGS: 53 17:47:04 -143.223519 0.054883 BFGS: 54 17:47:04 -143.225191 0.041098 BFGS: 55 17:47:04 -143.225569 0.030006 BFGS: 56 17:47:04 -143.226305 0.033683 BFGS: 57 17:47:04 -143.226997 0.039080 BFGS: 58 17:47:04 -143.227749 0.046094 BFGS: 59 17:47:04 -143.228412 0.047235 BFGS: 60 17:47:04 -143.229286 0.044581 BFGS: 61 17:47:04 -143.230464 0.058490 BFGS: 62 17:47:04 -143.231867 0.079871 BFGS: 63 17:47:04 -143.233176 0.087924 BFGS: 64 17:47:04 -143.234778 0.078587 BFGS: 65 17:47:04 -143.237698 0.091066 BFGS: 66 17:47:04 -143.240823 0.099475 BFGS: 67 17:47:04 -143.255178 0.123936 BFGS: 68 17:47:05 -143.294466 0.276049 BFGS: 69 17:47:05 -143.378333 0.498669 BFGS: 70 17:47:05 -143.520233 0.749713 BFGS: 71 17:47:05 -143.730389 1.015283 BFGS: 72 17:47:05 -144.028043 1.311674 BFGS: 73 17:47:05 -144.420471 1.489307 BFGS: 74 17:47:05 -144.883568 1.555187 BFGS: 75 17:47:05 -145.380503 1.635620 BFGS: 76 17:47:05 -146.050143 1.891005 BFGS: 77 17:47:05 -146.946026 2.251679 BFGS: 78 17:47:05 -147.757650 2.330683 BFGS: 79 17:47:05 -148.169750 2.260842 BFGS: 80 17:47:05 -148.494648 2.242405 BFGS: 81 17:47:05 -148.800387 2.233845 BFGS: 82 17:47:05 -149.100409 2.230910 BFGS: 83 17:47:05 -149.401794 2.232395 BFGS: 84 17:47:05 -149.709351 2.237481 BFGS: 85 17:47:05 -150.026466 2.242849 BFGS: 86 17:47:06 -150.347105 2.134279 BFGS: 87 17:47:06 -150.630794 2.043401 BFGS: 88 17:47:06 -150.910707 1.953954 BFGS: 89 17:47:06 -151.193077 1.858275 BFGS: 90 17:47:06 -151.461168 1.761600 BFGS: 91 17:47:07 -151.730077 1.652786 BFGS: 92 17:47:07 -151.997079 1.523850 BFGS: 93 17:47:07 -152.260565 1.364093 BFGS: 94 17:47:07 -152.518720 1.186933 BFGS: 95 17:47:07 -152.763783 1.012302 BFGS: 96 17:47:07 -152.997487 1.193696 BFGS: 97 17:47:07 -153.223987 1.358848 BFGS: 98 17:47:07 -153.478461 1.499561 BFGS: 99 17:47:07 -153.789234 1.591656 BFGS: 100 17:47:07 -154.113407 1.629770 BFGS: 101 17:47:08 -154.463149 1.662721 BFGS: 102 17:47:08 -154.841594 1.707448 BFGS: 103 17:47:08 -155.158172 1.737573 BFGS: 104 17:47:09 -155.404564 1.739691 BFGS: 105 17:47:09 -155.623715 1.722240 BFGS: 106 17:47:09 -155.819490 1.692702 BFGS: 107 17:47:09 -155.984941 1.653903 BFGS: 108 17:47:09 -156.131669 1.612164 BFGS: 109 17:47:09 -156.258850 1.573083 BFGS: 110 17:47:09 -156.371761 1.533785 BFGS: 111 17:47:09 -156.467705 1.496242 BFGS: 112 17:47:09 -156.553368 1.465929 BFGS: 113 17:47:09 -156.633182 1.445729 BFGS: 114 17:47:10 -156.713958 1.436783 BFGS: 115 17:47:10 -156.796790 1.438404 BFGS: 116 17:47:10 -156.878151 1.449349 BFGS: 117 17:47:10 -156.953997 1.468409 BFGS: 118 17:47:10 -157.018104 1.493247 BFGS: 119 17:47:10 -157.065447 1.517009 BFGS: 120 17:47:10 -157.108908 1.519183 BFGS: 121 17:47:10 -157.150118 1.493211 BFGS: 122 17:47:10 -157.194469 1.413992 BFGS: 123 17:47:10 -157.208099 1.349680 BFGS: 124 17:47:10 -157.214774 1.289721 BFGS: 125 17:47:10 -157.217596 1.251555 BFGS: 126 17:47:10 -157.219226 1.216811 BFGS: 127 17:47:10 -157.220208 1.202275 BFGS: 128 17:47:10 -157.222054 1.192036 BFGS: 129 17:47:10 -157.223797 1.206263 BFGS: 130 17:47:10 -157.225395 1.246527 BFGS: 131 17:47:10 -157.226088 1.281355 BFGS: 132 17:47:10 -157.226376 1.300483 BFGS: 133 17:47:10 -157.226511 1.311371 BFGS: 134 17:47:10 -157.226567 1.316742 BFGS: 135 17:47:10 -157.226589 1.319950 BFGS: 136 17:47:10 -157.226597 1.321190 BFGS: 137 17:47:11 -157.226601 1.322517 BFGS: 138 17:47:11 -157.226602 1.322647 BFGS: 139 17:47:11 -157.226615 1.323497 BFGS: 140 17:47:11 -157.226639 1.324317 BFGS: 141 17:47:11 -157.226709 1.325757 BFGS: 142 17:47:11 -157.226885 1.327803 BFGS: 143 17:47:11 -157.227353 1.330930 BFGS: 144 17:47:11 -157.228569 1.335362 BFGS: 145 17:47:11 -157.231760 1.341029 BFGS: 146 17:47:11 -157.240056 1.346194 BFGS: 147 17:47:11 -157.261479 1.345307 BFGS: 148 17:47:11 -157.315200 1.326947 BFGS: 149 17:47:11 -157.370984 1.296959 BFGS: 150 17:47:11 -157.429218 1.262584 BFGS: 151 17:47:11 -157.489790 1.225168 BFGS: 152 17:47:11 -157.552542 1.184815 BFGS: 153 17:47:11 -157.616857 1.141774 BFGS: 154 17:47:11 -157.681759 1.096617 BFGS: 155 17:47:11 -157.746678 1.049870 BFGS: 156 17:47:11 -157.811058 1.001892 BFGS: 157 17:47:11 -157.874561 0.952474 BFGS: 158 17:47:11 -157.936795 0.901018 BFGS: 159 17:47:11 -157.996882 0.846274 BFGS: 160 17:47:11 -158.053533 0.788136 BFGS: 161 17:47:12 -158.106298 0.726625 BFGS: 162 17:47:12 -158.154815 0.661910 BFGS: 163 17:47:12 -158.198800 0.594248 BFGS: 164 17:47:12 -158.238014 0.523819 BFGS: 165 17:47:12 -158.272220 0.450634 BFGS: 166 17:47:12 -158.301140 0.375114 BFGS: 167 17:47:12 -158.324635 0.297736 BFGS: 168 17:47:12 -158.342114 0.219446 BFGS: 169 17:47:12 -158.353672 0.141484 BFGS: 170 17:47:12 -158.360256 0.061346 BFGS: 171 17:47:12 -158.361763 0.004521 BFGS: 172 17:47:12 -158.361785 0.002327 BFGS: 173 17:47:12 -158.361795 0.000672 BFGS: 174 17:47:12 -158.361796 0.000167 BFGS: 175 17:47:12 -158.361796 0.000060 BFGS: 176 17:47:12 -158.361796 0.000020 BFGS: 177 17:47:12 -158.361796 0.000013 BFGS: 178 17:47:13 -158.361796 0.000002 BFGS: 179 17:47:13 -158.361796 0.000000 BFGS: 180 17:47:13 -158.361796 0.000000 BFGS: 181 17:47:13 -158.361796 0.000000 Minimization converged after 181 steps. Maximum force component: 1.0395296841478763e-09 eV/Angstrom Maximum stress component: 1.111425063916454e-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 3.82094316e-32] [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 1.57504527e-32] [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 0.00000000e+00] [7.20336939e-01 9.23679461e-01 1.67713154e-32] [8.37909348e-01 4.28985622e-01 3.50010061e-33] [1.62090652e-01 5.71014378e-01 2.04172535e-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 5.83350101e-34]] cellpar = Cell([[9.40552951211486, 2.7569092420351173e-36, 1.73835145849522e-31], [2.0084895040964193e-36, 9.405529512114864, -1.227403502950793e-17], [2.43229639041885e-31, -5.916493389360069e-18, 5.282398860822997]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.03952968e-09 -1.03952968e-09 1.35656623e-27] [ 1.03952968e-09 1.03952968e-09 -1.35656623e-27] [ 1.03952968e-09 -1.03952968e-09 1.35656623e-27] [-1.03952968e-09 1.03952968e-09 -1.35656623e-27] [ 1.82790305e-10 -7.59004781e-10 9.90486635e-28] [-1.82790305e-10 7.59004781e-10 -9.90486635e-28] [ 7.59004781e-10 1.82790305e-10 -2.38537831e-28] [-7.59004781e-10 -1.82790305e-10 2.38537831e-28] [-1.82790305e-10 -7.59004781e-10 9.90486635e-28] [ 1.82790305e-10 7.59004781e-10 -9.90486635e-28] [-7.59004781e-10 1.82790305e-10 -2.38537831e-28] [ 7.59004781e-10 -1.82790305e-10 2.38537831e-28] [-1.34901754e-10 1.73552267e-10 -2.26482368e-28] [ 1.34901754e-10 -1.73552267e-10 2.26482368e-28] [-1.73552267e-10 -1.34901754e-10 1.76044193e-28] [ 1.73552267e-10 1.34901754e-10 -1.76044193e-28] [ 1.34901754e-10 1.73552267e-10 -2.26482368e-28] [-1.34901754e-10 -1.73552267e-10 2.26482368e-28] [ 1.73552267e-10 -1.34901754e-10 1.76044193e-28] [-1.73552267e-10 1.34901754e-10 -1.76044193e-28]] stress = [-1.11142506e-10 -1.11142506e-10 -4.42195494e-11 -1.31923729e-26 -2.48088144e-34 1.88638904e-50] energy per atom = -7.198263436279794 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0