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 16:45:47 -135.971294 1.971090 BFGS: 1 16:45:47 -136.452293 1.964894 BFGS: 2 16:45:47 -137.123189 1.982310 BFGS: 3 16:45:47 -137.643812 1.986205 BFGS: 4 16:45:47 -138.050218 1.938617 BFGS: 5 16:45:47 -138.359323 1.824200 BFGS: 6 16:45:47 -138.589653 1.645239 BFGS: 7 16:45:47 -138.779346 1.451195 BFGS: 8 16:45:47 -138.959190 1.266583 BFGS: 9 16:45:47 -139.134066 1.224627 BFGS: 10 16:45:47 -139.300251 1.129671 BFGS: 11 16:45:47 -139.451528 0.962656 BFGS: 12 16:45:47 -139.581828 0.755639 BFGS: 13 16:45:47 -139.690793 0.772478 BFGS: 14 16:45:47 -139.780894 0.933542 BFGS: 15 16:45:47 -139.857078 1.069132 BFGS: 16 16:45:47 -139.923805 1.183106 BFGS: 17 16:45:47 -139.984685 1.278576 BFGS: 18 16:45:47 -140.042728 1.357704 BFGS: 19 16:45:47 -140.100255 1.420744 BFGS: 20 16:45:47 -140.159220 1.465266 BFGS: 21 16:45:47 -140.219739 1.498138 BFGS: 22 16:45:47 -140.281850 1.521031 BFGS: 23 16:45:47 -140.345436 1.535080 BFGS: 24 16:45:48 -140.410612 1.541591 BFGS: 25 16:45:48 -140.477148 1.542927 BFGS: 26 16:45:48 -140.544719 1.540671 BFGS: 27 16:45:48 -140.613131 1.535856 BFGS: 28 16:45:48 -140.682061 1.530828 BFGS: 29 16:45:48 -140.751515 1.527405 BFGS: 30 16:45:48 -140.821582 1.525663 BFGS: 31 16:45:48 -140.892414 1.520756 BFGS: 32 16:45:48 -140.968666 1.504224 BFGS: 33 16:45:48 -141.061518 1.473412 BFGS: 34 16:45:48 -141.177175 1.433820 BFGS: 35 16:45:48 -141.317298 1.393016 BFGS: 36 16:45:48 -141.473362 1.358011 BFGS: 37 16:45:48 -141.637738 1.329478 BFGS: 38 16:45:48 -141.810126 1.304884 BFGS: 39 16:45:48 -141.990126 1.302549 BFGS: 40 16:45:48 -142.163070 1.340807 BFGS: 41 16:45:48 -142.333729 1.352306 BFGS: 42 16:45:48 -142.491169 1.465545 BFGS: 43 16:45:48 -142.628422 1.411576 BFGS: 44 16:45:48 -142.731593 1.289149 BFGS: 45 16:45:48 -142.819617 1.161677 BFGS: 46 16:45:48 -142.901581 1.022416 BFGS: 47 16:45:48 -142.979294 0.876780 BFGS: 48 16:45:48 -143.050617 0.721797 BFGS: 49 16:45:48 -143.113241 0.556326 BFGS: 50 16:45:48 -143.164728 0.378393 BFGS: 51 16:45:48 -143.202213 0.209982 BFGS: 52 16:45:48 -143.221281 0.069547 BFGS: 53 16:45:48 -143.223519 0.054883 BFGS: 54 16:45:48 -143.225191 0.041096 BFGS: 55 16:45:48 -143.225569 0.030006 BFGS: 56 16:45:48 -143.226305 0.033683 BFGS: 57 16:45:48 -143.226997 0.039080 BFGS: 58 16:45:48 -143.227749 0.046093 BFGS: 59 16:45:48 -143.228412 0.047233 BFGS: 60 16:45:48 -143.229286 0.044580 BFGS: 61 16:45:48 -143.230464 0.058489 BFGS: 62 16:45:48 -143.231867 0.079869 BFGS: 63 16:45:48 -143.233175 0.087924 BFGS: 64 16:45:48 -143.234777 0.078590 BFGS: 65 16:45:48 -143.237697 0.091073 BFGS: 66 16:45:48 -143.240824 0.099484 BFGS: 67 16:45:48 -143.255178 0.123940 BFGS: 68 16:45:48 -143.294469 0.276061 BFGS: 69 16:45:48 -143.378340 0.498681 BFGS: 70 16:45:48 -143.520243 0.749723 BFGS: 71 16:45:48 -143.730404 1.015290 BFGS: 72 16:45:48 -144.028061 1.311671 BFGS: 73 16:45:48 -144.420488 1.489294 BFGS: 74 16:45:48 -144.883571 1.555166 BFGS: 75 16:45:48 -145.380427 1.635579 BFGS: 76 16:45:48 -146.049924 1.890927 BFGS: 77 16:45:48 -146.945560 2.251538 BFGS: 78 16:45:48 -147.756846 2.330876 BFGS: 79 16:45:48 -148.174666 2.260566 BFGS: 80 16:45:48 -148.513885 2.241992 BFGS: 81 16:45:48 -148.840827 2.234268 BFGS: 82 16:45:48 -149.169365 2.233255 BFGS: 83 16:45:48 -149.507218 2.237972 BFGS: 84 16:45:48 -149.859396 2.246419 BFGS: 85 16:45:48 -150.225014 2.190808 BFGS: 86 16:45:48 -150.571758 2.073025 BFGS: 87 16:45:48 -150.880868 1.973412 BFGS: 88 16:45:48 -151.201291 1.861965 BFGS: 89 16:45:48 -151.507696 1.745616 BFGS: 90 16:45:48 -151.809559 1.616106 BFGS: 91 16:45:48 -152.112808 1.459743 BFGS: 92 16:45:48 -152.417919 1.265711 BFGS: 93 16:45:48 -152.719661 1.049749 BFGS: 94 16:45:48 -152.975082 0.908955 BFGS: 95 16:45:48 -153.220864 1.099629 BFGS: 96 16:45:48 -153.500011 1.347920 BFGS: 97 16:45:48 -153.755060 1.425442 BFGS: 98 16:45:48 -153.957279 1.465419 BFGS: 99 16:45:48 -154.304827 1.555973 BFGS: 100 16:45:48 -154.677075 1.630089 BFGS: 101 16:45:48 -155.053695 1.622217 BFGS: 102 16:45:48 -155.404914 1.608942 BFGS: 103 16:45:48 -155.682317 1.553986 BFGS: 104 16:45:48 -155.875417 1.493998 BFGS: 105 16:45:48 -156.030215 1.433132 BFGS: 106 16:45:48 -156.167061 1.373316 BFGS: 107 16:45:48 -156.292600 1.318186 BFGS: 108 16:45:48 -156.408415 1.268557 BFGS: 109 16:45:48 -156.514605 1.225338 BFGS: 110 16:45:48 -156.611348 1.189060 BFGS: 111 16:45:48 -156.700297 1.156504 BFGS: 112 16:45:48 -156.781228 1.121822 BFGS: 113 16:45:48 -156.856052 1.082889 BFGS: 114 16:45:48 -156.927131 1.042269 BFGS: 115 16:45:48 -156.997023 0.999915 BFGS: 116 16:45:48 -157.065976 0.958309 BFGS: 117 16:45:48 -157.132432 0.923579 BFGS: 118 16:45:48 -157.195525 0.899161 BFGS: 119 16:45:48 -157.254623 0.885594 BFGS: 120 16:45:48 -157.309730 0.882468 BFGS: 121 16:45:48 -157.361531 0.888187 BFGS: 122 16:45:48 -157.411543 0.900283 BFGS: 123 16:45:48 -157.460352 0.914694 BFGS: 124 16:45:48 -157.507953 0.928047 BFGS: 125 16:45:48 -157.554305 0.938021 BFGS: 126 16:45:48 -157.599909 0.944491 BFGS: 127 16:45:48 -157.645568 0.945802 BFGS: 128 16:45:48 -157.691936 0.941349 BFGS: 129 16:45:48 -157.738915 0.931424 BFGS: 130 16:45:48 -157.786222 0.915857 BFGS: 131 16:45:48 -157.833471 0.894668 BFGS: 132 16:45:48 -157.880301 0.868003 BFGS: 133 16:45:48 -157.926485 0.835618 BFGS: 134 16:45:48 -157.971784 0.797639 BFGS: 135 16:45:48 -158.015976 0.754330 BFGS: 136 16:45:48 -158.058794 0.707293 BFGS: 137 16:45:48 -158.100372 0.678914 BFGS: 138 16:45:48 -158.141118 0.641635 BFGS: 139 16:45:48 -158.181066 0.591034 BFGS: 140 16:45:48 -158.219580 0.523765 BFGS: 141 16:45:48 -158.256218 0.429709 BFGS: 142 16:45:48 -158.291174 0.279124 BFGS: 143 16:45:48 -158.311172 0.185286 BFGS: 144 16:45:48 -158.326358 0.143207 BFGS: 145 16:45:48 -158.336718 0.151719 BFGS: 146 16:45:48 -158.341979 0.175074 BFGS: 147 16:45:48 -158.347489 0.180456 BFGS: 148 16:45:48 -158.354157 0.145216 BFGS: 149 16:45:48 -158.358555 0.084943 BFGS: 150 16:45:48 -158.360847 0.045632 BFGS: 151 16:45:48 -158.361286 0.031209 BFGS: 152 16:45:49 -158.361597 0.012656 BFGS: 153 16:45:49 -158.361747 0.005308 BFGS: 154 16:45:49 -158.361787 0.004070 BFGS: 155 16:45:49 -158.361792 0.002979 BFGS: 156 16:45:49 -158.361793 0.001849 BFGS: 157 16:45:49 -158.361795 0.000892 BFGS: 158 16:45:49 -158.361796 0.000396 BFGS: 159 16:45:49 -158.361796 0.000078 BFGS: 160 16:45:49 -158.361796 0.000010 BFGS: 161 16:45:49 -158.361796 0.000000 BFGS: 162 16:45:49 -158.361796 0.000000 BFGS: 163 16:45:49 -158.361796 0.000000 Minimization converged after 163 steps. Maximum force component: 2.7350208491212795e-10 eV/Angstrom Maximum stress component: 7.560481430660857e-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 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 2.79663062e-01 1.89588783e-32] [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 0.00000000e+00] [7.20336938e-01 9.23679461e-01 1.23961897e-32] [8.37909348e-01 4.28985622e-01 1.75005030e-32] [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 5.83350101e-33] [5.71014378e-01 1.62090652e-01 1.16670020e-33]] cellpar = Cell([[9.405529512258113, -2.862021635512343e-35, -1.975175170298641e-31], [-5.318501971379924e-35, 9.405529512258122, 4.362631687607796e-17], [2.0613451842865932e-31, 2.6495893426527193e-17, 5.28239886094779]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.45983102e-10 -1.45983102e-10 -6.77025835e-28] [ 1.45983102e-10 1.45983102e-10 6.77090945e-28] [ 1.45983102e-10 -1.45983102e-10 -6.77123500e-28] [-1.45983102e-10 1.45983102e-10 6.77188611e-28] [ 3.97098281e-11 -2.73502085e-10 -1.26886404e-27] [-3.97098281e-11 2.73502085e-10 1.26860360e-27] [ 2.73502085e-10 3.97098281e-11 1.84188837e-28] [-2.73502085e-10 -3.97098281e-11 -1.83928395e-28] [-3.97098281e-11 -2.73502085e-10 -1.26860360e-27] [ 3.97098281e-11 2.73502085e-10 1.26886404e-27] [-2.73502085e-10 3.97098281e-11 1.83928395e-28] [ 2.73502085e-10 -3.97098281e-11 -1.84188837e-28] [-1.06600520e-10 -2.37203196e-11 -1.10023596e-28] [ 1.06600520e-10 2.37203196e-11 1.10023596e-28] [ 2.37203196e-11 -1.06600520e-10 -4.94452550e-28] [-2.37203196e-11 1.06600520e-10 4.94452550e-28] [ 1.06600520e-10 -2.37203196e-11 -1.10023596e-28] [-1.06600520e-10 2.37203196e-11 1.10023596e-28] [-2.37203196e-11 -1.06600520e-10 -4.94452550e-28] [ 2.37203196e-11 1.06600520e-10 4.94452550e-28]] stress = [ 2.84651292e-11 2.84651292e-11 7.56048143e-11 3.89886350e-27 -9.45836068e-34 1.29427564e-50] energy per atom = -7.198263436279787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0