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: Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Ta__SM_907764821792_000 ==== 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 17:33:57 -135.971294 1.9711 BFGS: 1 17:33:57 -136.452293 1.9649 BFGS: 2 17:33:57 -137.123189 1.9823 BFGS: 3 17:33:57 -137.643812 1.9862 BFGS: 4 17:33:57 -138.050218 1.9386 BFGS: 5 17:33:57 -138.359323 1.8242 BFGS: 6 17:33:57 -138.589653 1.6452 BFGS: 7 17:33:57 -138.779346 1.4512 BFGS: 8 17:33:57 -138.959190 1.2666 BFGS: 9 17:33:57 -139.134066 1.2246 BFGS: 10 17:33:57 -139.300251 1.1297 BFGS: 11 17:33:57 -139.451528 0.9627 BFGS: 12 17:33:57 -139.581828 0.7556 BFGS: 13 17:33:57 -139.690793 0.7725 BFGS: 14 17:33:57 -139.780894 0.9335 BFGS: 15 17:33:57 -139.857078 1.0691 BFGS: 16 17:33:57 -139.923805 1.1831 BFGS: 17 17:33:57 -139.984685 1.2786 BFGS: 18 17:33:57 -140.042728 1.3577 BFGS: 19 17:33:57 -140.100255 1.4207 BFGS: 20 17:33:57 -140.159220 1.4653 BFGS: 21 17:33:57 -140.219739 1.4981 BFGS: 22 17:33:57 -140.281850 1.5210 BFGS: 23 17:33:58 -140.345436 1.5351 BFGS: 24 17:33:58 -140.410612 1.5416 BFGS: 25 17:33:58 -140.477148 1.5429 BFGS: 26 17:33:58 -140.544719 1.5407 BFGS: 27 17:33:58 -140.613131 1.5359 BFGS: 28 17:33:58 -140.682061 1.5308 BFGS: 29 17:33:58 -140.751515 1.5274 BFGS: 30 17:33:58 -140.821582 1.5257 BFGS: 31 17:33:58 -140.892414 1.5208 BFGS: 32 17:33:58 -140.968666 1.5042 BFGS: 33 17:33:58 -141.061518 1.4734 BFGS: 34 17:33:58 -141.177175 1.4338 BFGS: 35 17:33:58 -141.317298 1.3930 BFGS: 36 17:33:58 -141.473362 1.3580 BFGS: 37 17:33:58 -141.637738 1.3295 BFGS: 38 17:33:58 -141.810126 1.3049 BFGS: 39 17:33:58 -141.990126 1.3025 BFGS: 40 17:33:58 -142.163070 1.3408 BFGS: 41 17:33:58 -142.333729 1.3523 BFGS: 42 17:33:58 -142.491169 1.4655 BFGS: 43 17:33:58 -142.628422 1.4116 BFGS: 44 17:33:58 -142.731593 1.2891 BFGS: 45 17:33:58 -142.819617 1.1617 BFGS: 46 17:33:58 -142.901581 1.0224 BFGS: 47 17:33:58 -142.979294 0.8768 BFGS: 48 17:33:58 -143.050617 0.7218 BFGS: 49 17:33:58 -143.113241 0.5563 BFGS: 50 17:33:58 -143.164728 0.3784 BFGS: 51 17:33:58 -143.202213 0.2100 BFGS: 52 17:33:58 -143.221281 0.0695 BFGS: 53 17:33:58 -143.223519 0.0549 BFGS: 54 17:33:58 -143.225191 0.0411 BFGS: 55 17:33:58 -143.225569 0.0300 BFGS: 56 17:33:58 -143.226305 0.0337 BFGS: 57 17:33:58 -143.226997 0.0391 BFGS: 58 17:33:58 -143.227749 0.0461 BFGS: 59 17:33:58 -143.228412 0.0472 BFGS: 60 17:33:58 -143.229286 0.0446 BFGS: 61 17:33:58 -143.230464 0.0585 BFGS: 62 17:33:58 -143.231867 0.0799 BFGS: 63 17:33:58 -143.233175 0.0879 BFGS: 64 17:33:58 -143.234777 0.0786 BFGS: 65 17:33:58 -143.237697 0.0911 BFGS: 66 17:33:58 -143.240824 0.0995 BFGS: 67 17:33:58 -143.255178 0.1239 BFGS: 68 17:33:58 -143.294469 0.2761 BFGS: 69 17:33:58 -143.378340 0.4987 BFGS: 70 17:33:58 -143.520243 0.7497 BFGS: 71 17:33:58 -143.730404 1.0153 BFGS: 72 17:33:58 -144.028061 1.3117 BFGS: 73 17:33:58 -144.420488 1.4893 BFGS: 74 17:33:58 -144.883571 1.5552 BFGS: 75 17:33:58 -145.380427 1.6356 BFGS: 76 17:33:58 -146.049924 1.8909 BFGS: 77 17:33:58 -146.945560 2.2515 BFGS: 78 17:33:58 -147.756846 2.3309 BFGS: 79 17:33:58 -148.174666 2.2606 BFGS: 80 17:33:58 -148.513886 2.2420 BFGS: 81 17:33:58 -148.840827 2.2343 BFGS: 82 17:33:58 -149.169366 2.2333 BFGS: 83 17:33:58 -149.507218 2.2380 BFGS: 84 17:33:58 -149.859396 2.2464 BFGS: 85 17:33:58 -150.225016 2.1908 BFGS: 86 17:33:58 -150.571759 2.0730 BFGS: 87 17:33:58 -150.880869 1.9734 BFGS: 88 17:33:58 -151.201293 1.8620 BFGS: 89 17:33:58 -151.507698 1.7456 BFGS: 90 17:33:58 -151.809561 1.6161 BFGS: 91 17:33:58 -152.112810 1.4597 BFGS: 92 17:33:58 -152.417922 1.2657 BFGS: 93 17:33:58 -152.719664 1.0497 BFGS: 94 17:33:58 -152.975084 0.9090 BFGS: 95 17:33:58 -153.220866 1.0996 BFGS: 96 17:33:58 -153.500015 1.3479 BFGS: 97 17:33:58 -153.755063 1.4254 BFGS: 98 17:33:58 -153.957284 1.4654 BFGS: 99 17:33:58 -154.304855 1.5560 BFGS: 100 17:33:58 -154.677121 1.6301 BFGS: 101 17:33:58 -155.053735 1.6222 BFGS: 102 17:33:58 -155.404962 1.6088 BFGS: 103 17:33:58 -155.682339 1.5539 BFGS: 104 17:33:58 -155.875436 1.4939 BFGS: 105 17:33:58 -156.030238 1.4330 BFGS: 106 17:33:58 -156.167089 1.3732 BFGS: 107 17:33:58 -156.292632 1.3180 BFGS: 108 17:33:58 -156.408449 1.2684 BFGS: 109 17:33:58 -156.514639 1.2252 BFGS: 110 17:33:58 -156.611381 1.1890 BFGS: 111 17:33:58 -156.700329 1.1564 BFGS: 112 17:33:58 -156.781258 1.1217 BFGS: 113 17:33:58 -156.856081 1.0828 BFGS: 114 17:33:58 -156.927160 1.0422 BFGS: 115 17:33:58 -156.997053 0.9998 BFGS: 116 17:33:58 -157.066005 0.9582 BFGS: 117 17:33:58 -157.132459 0.9235 BFGS: 118 17:33:58 -157.195548 0.8991 BFGS: 119 17:33:58 -157.254642 0.8855 BFGS: 120 17:33:58 -157.309744 0.8824 BFGS: 121 17:33:58 -157.361542 0.8882 BFGS: 122 17:33:58 -157.411550 0.9003 BFGS: 123 17:33:58 -157.460356 0.9147 BFGS: 124 17:33:58 -157.507954 0.9281 BFGS: 125 17:33:58 -157.554303 0.9381 BFGS: 126 17:33:58 -157.599905 0.9446 BFGS: 127 17:33:58 -157.645563 0.9459 BFGS: 128 17:33:58 -157.691930 0.9414 BFGS: 129 17:33:58 -157.738910 0.9315 BFGS: 130 17:33:58 -157.786218 0.9160 BFGS: 131 17:33:58 -157.833468 0.8948 BFGS: 132 17:33:58 -157.880299 0.8681 BFGS: 133 17:33:58 -157.926484 0.8358 BFGS: 134 17:33:58 -157.971784 0.7978 BFGS: 135 17:33:58 -158.015977 0.7545 BFGS: 136 17:33:59 -158.058796 0.7073 BFGS: 137 17:33:59 -158.100374 0.6789 BFGS: 138 17:33:59 -158.141120 0.6416 BFGS: 139 17:33:59 -158.181069 0.5910 BFGS: 140 17:33:59 -158.219582 0.5237 BFGS: 141 17:33:59 -158.256220 0.4296 BFGS: 142 17:33:59 -158.291176 0.2790 BFGS: 143 17:33:59 -158.311159 0.1853 BFGS: 144 17:33:59 -158.326356 0.1432 BFGS: 145 17:33:59 -158.336708 0.1518 BFGS: 146 17:33:59 -158.341971 0.1751 BFGS: 147 17:33:59 -158.347486 0.1805 BFGS: 148 17:33:59 -158.354160 0.1452 BFGS: 149 17:33:59 -158.358557 0.0849 BFGS: 150 17:33:59 -158.360848 0.0456 BFGS: 151 17:33:59 -158.361286 0.0312 BFGS: 152 17:33:59 -158.361597 0.0126 BFGS: 153 17:33:59 -158.361747 0.0053 BFGS: 154 17:33:59 -158.361787 0.0041 BFGS: 155 17:33:59 -158.361792 0.0030 BFGS: 156 17:33:59 -158.361793 0.0018 BFGS: 157 17:33:59 -158.361795 0.0009 BFGS: 158 17:33:59 -158.361796 0.0004 BFGS: 159 17:33:59 -158.361796 0.0001 BFGS: 160 17:33:59 -158.361796 0.0000 BFGS: 161 17:33:59 -158.361796 0.0000 BFGS: 162 17:33:59 -158.361796 0.0000 BFGS: 163 17:33:59 -158.361796 0.0000 Minimization converged after 163 steps. Maximum force component: 2.7200521186560737e-10 eV/Angstrom Maximum stress component: 7.542981611115687e-11 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 1.34170523e-32] [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 2.79663062e-01 0.00000000e+00] [9.23679461e-01 7.20336938e-01 0.00000000e+00] [2.20336938e-01 5.76320539e-01 5.00000000e-01] [7.79663062e-01 4.23679461e-01 5.00000000e-01] [4.23679461e-01 7.79663062e-01 5.00000000e-01] [5.76320539e-01 2.20336938e-01 5.00000000e-01] [2.79663062e-01 7.63205389e-02 1.63338028e-32] [7.20336938e-01 9.23679461e-01 5.25015091e-33] [8.37909348e-01 4.28985622e-01 0.00000000e+00] [1.62090652e-01 5.71014378e-01 0.00000000e+00] [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 0.00000000e+00]] cellpar = Cell([[9.405529512258479, 4.7881455428985453e-35, -5.205335453340565e-32], [3.418931108821477e-35, 9.405529512258495, -2.5069782790619506e-17], [9.233046854007985e-32, -8.588087551057493e-18, 5.282398860947104]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.44835235e-10 -1.44835235e-10 3.86048215e-28] [ 1.44835235e-10 1.44835235e-10 -3.86048215e-28] [ 1.44835235e-10 -1.44835235e-10 3.86048215e-28] [-1.44835235e-10 1.44835235e-10 -3.86048215e-28] [ 4.05454130e-11 -2.72005212e-10 7.25010917e-28] [-4.05454130e-11 2.72005212e-10 -7.25010917e-28] [ 2.72005212e-10 4.05454130e-11 -1.08331412e-28] [-2.72005212e-10 -4.05454130e-11 1.07550085e-28] [-4.05454130e-11 -2.72005212e-10 7.25010917e-28] [ 4.05454130e-11 2.72005212e-10 -7.25010917e-28] [-2.72005212e-10 4.05454130e-11 -1.07550085e-28] [ 2.72005212e-10 -4.05454130e-11 1.08591855e-28] [-1.07171972e-10 -2.27904028e-11 6.07462287e-29] [ 1.07171972e-10 2.27904028e-11 -6.10066711e-29] [ 2.27904028e-11 -1.07171972e-10 2.85659415e-28] [-2.27904028e-11 1.07171972e-10 -2.85919858e-28] [ 1.07171972e-10 -2.27904028e-11 6.07462287e-29] [-1.07171972e-10 2.27904028e-11 -6.07462287e-29] [-2.27904028e-11 -1.07171972e-10 2.86180300e-28] [ 2.27904028e-11 1.07171972e-10 -2.85659415e-28]] stress = [ 2.84883255e-11 2.84883255e-11 7.54298161e-11 -2.27510992e-26 -3.72132223e-34 1.13760465e-49] energy per atom = -7.198263436279792 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0