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 09:51:38 -135.971294 1.971090 BFGS: 1 09:51:38 -136.452293 1.964894 BFGS: 2 09:51:38 -137.123189 1.982310 BFGS: 3 09:51:38 -137.643812 1.986205 BFGS: 4 09:51:38 -138.050218 1.938617 BFGS: 5 09:51:38 -138.359323 1.824200 BFGS: 6 09:51:38 -138.589653 1.645239 BFGS: 7 09:51:38 -138.779346 1.451195 BFGS: 8 09:51:38 -138.959190 1.266583 BFGS: 9 09:51:38 -139.134066 1.224627 BFGS: 10 09:51:38 -139.300251 1.129671 BFGS: 11 09:51:38 -139.451528 0.962656 BFGS: 12 09:51:38 -139.581828 0.755639 BFGS: 13 09:51:38 -139.690793 0.772478 BFGS: 14 09:51:38 -139.780894 0.933542 BFGS: 15 09:51:38 -139.857078 1.069132 BFGS: 16 09:51:39 -139.923805 1.183106 BFGS: 17 09:51:39 -139.984685 1.278576 BFGS: 18 09:51:39 -140.042728 1.357704 BFGS: 19 09:51:39 -140.100255 1.420744 BFGS: 20 09:51:39 -140.159220 1.465266 BFGS: 21 09:51:39 -140.219739 1.498138 BFGS: 22 09:51:39 -140.281850 1.521031 BFGS: 23 09:51:39 -140.345436 1.535080 BFGS: 24 09:51:39 -140.410612 1.541591 BFGS: 25 09:51:39 -140.477148 1.542927 BFGS: 26 09:51:39 -140.544719 1.540671 BFGS: 27 09:51:39 -140.613131 1.535856 BFGS: 28 09:51:39 -140.682061 1.530828 BFGS: 29 09:51:40 -140.751515 1.527405 BFGS: 30 09:51:40 -140.821582 1.525663 BFGS: 31 09:51:40 -140.892414 1.520756 BFGS: 32 09:51:40 -140.968666 1.504224 BFGS: 33 09:51:40 -141.061518 1.473412 BFGS: 34 09:51:40 -141.177175 1.433820 BFGS: 35 09:51:40 -141.317298 1.393016 BFGS: 36 09:51:40 -141.473362 1.358011 BFGS: 37 09:51:40 -141.637738 1.329478 BFGS: 38 09:51:40 -141.810126 1.304884 BFGS: 39 09:51:40 -141.990126 1.302549 BFGS: 40 09:51:40 -142.163070 1.340807 BFGS: 41 09:51:40 -142.333729 1.352306 BFGS: 42 09:51:40 -142.491169 1.465545 BFGS: 43 09:51:40 -142.628422 1.411576 BFGS: 44 09:51:40 -142.731593 1.289149 BFGS: 45 09:51:40 -142.819617 1.161677 BFGS: 46 09:51:40 -142.901581 1.022416 BFGS: 47 09:51:40 -142.979294 0.876780 BFGS: 48 09:51:40 -143.050617 0.721797 BFGS: 49 09:51:40 -143.113241 0.556326 BFGS: 50 09:51:40 -143.164728 0.378393 BFGS: 51 09:51:40 -143.202213 0.209982 BFGS: 52 09:51:40 -143.221281 0.069547 BFGS: 53 09:51:40 -143.223519 0.054883 BFGS: 54 09:51:40 -143.225191 0.041096 BFGS: 55 09:51:40 -143.225569 0.030006 BFGS: 56 09:51:40 -143.226305 0.033683 BFGS: 57 09:51:40 -143.226997 0.039080 BFGS: 58 09:51:40 -143.227749 0.046093 BFGS: 59 09:51:40 -143.228412 0.047233 BFGS: 60 09:51:40 -143.229286 0.044580 BFGS: 61 09:51:40 -143.230464 0.058489 BFGS: 62 09:51:40 -143.231867 0.079869 BFGS: 63 09:51:40 -143.233175 0.087924 BFGS: 64 09:51:40 -143.234777 0.078590 BFGS: 65 09:51:40 -143.237697 0.091073 BFGS: 66 09:51:40 -143.240824 0.099484 BFGS: 67 09:51:40 -143.255178 0.123940 BFGS: 68 09:51:40 -143.294469 0.276061 BFGS: 69 09:51:40 -143.378340 0.498681 BFGS: 70 09:51:40 -143.520243 0.749723 BFGS: 71 09:51:40 -143.730404 1.015290 BFGS: 72 09:51:40 -144.028061 1.311671 BFGS: 73 09:51:40 -144.420488 1.489294 BFGS: 74 09:51:40 -144.883571 1.555166 BFGS: 75 09:51:40 -145.380427 1.635579 BFGS: 76 09:51:41 -146.049924 1.890927 BFGS: 77 09:51:41 -146.945560 2.251538 BFGS: 78 09:51:41 -147.756846 2.330876 BFGS: 79 09:51:41 -148.174666 2.260566 BFGS: 80 09:51:41 -148.513886 2.241992 BFGS: 81 09:51:41 -148.840827 2.234268 BFGS: 82 09:51:41 -149.169366 2.233255 BFGS: 83 09:51:41 -149.507218 2.237972 BFGS: 84 09:51:41 -149.859396 2.246419 BFGS: 85 09:51:41 -150.225016 2.190808 BFGS: 86 09:51:41 -150.571759 2.073024 BFGS: 87 09:51:41 -150.880869 1.973411 BFGS: 88 09:51:41 -151.201293 1.861965 BFGS: 89 09:51:41 -151.507698 1.745615 BFGS: 90 09:51:41 -151.809561 1.616106 BFGS: 91 09:51:41 -152.112810 1.459742 BFGS: 92 09:51:41 -152.417922 1.265709 BFGS: 93 09:51:41 -152.719664 1.049748 BFGS: 94 09:51:41 -152.975084 0.908955 BFGS: 95 09:51:41 -153.220866 1.099629 BFGS: 96 09:51:41 -153.500015 1.347924 BFGS: 97 09:51:41 -153.755063 1.425443 BFGS: 98 09:51:41 -153.957284 1.465414 BFGS: 99 09:51:41 -154.304855 1.555987 BFGS: 100 09:51:41 -154.677121 1.630123 BFGS: 101 09:51:41 -155.053735 1.622162 BFGS: 102 09:51:41 -155.404962 1.608840 BFGS: 103 09:51:41 -155.682339 1.553851 BFGS: 104 09:51:41 -155.875436 1.493857 BFGS: 105 09:51:41 -156.030238 1.432982 BFGS: 106 09:51:41 -156.167089 1.373164 BFGS: 107 09:51:41 -156.292632 1.318038 BFGS: 108 09:51:41 -156.408449 1.268420 BFGS: 109 09:51:41 -156.514639 1.225217 BFGS: 110 09:51:41 -156.611381 1.188961 BFGS: 111 09:51:41 -156.700329 1.156416 BFGS: 112 09:51:41 -156.781258 1.121737 BFGS: 113 09:51:41 -156.856081 1.082808 BFGS: 114 09:51:41 -156.927160 1.042185 BFGS: 115 09:51:41 -156.997053 0.999821 BFGS: 116 09:51:41 -157.066005 0.958208 BFGS: 117 09:51:41 -157.132459 0.923484 BFGS: 118 09:51:42 -157.195548 0.899078 BFGS: 119 09:51:42 -157.254642 0.885529 BFGS: 120 09:51:42 -157.309744 0.882425 BFGS: 121 09:51:42 -157.361542 0.888168 BFGS: 122 09:51:42 -157.411550 0.900287 BFGS: 123 09:51:42 -157.460356 0.914713 BFGS: 124 09:51:42 -157.507954 0.928079 BFGS: 125 09:51:42 -157.554303 0.938068 BFGS: 126 09:51:42 -157.599905 0.944555 BFGS: 127 09:51:42 -157.645563 0.945883 BFGS: 128 09:51:42 -157.691930 0.941445 BFGS: 129 09:51:42 -157.738910 0.931534 BFGS: 130 09:51:42 -157.786218 0.915977 BFGS: 131 09:51:42 -157.833468 0.894798 BFGS: 132 09:51:42 -157.880299 0.868139 BFGS: 133 09:51:42 -157.926484 0.835756 BFGS: 134 09:51:42 -157.971784 0.797779 BFGS: 135 09:51:42 -158.015977 0.754468 BFGS: 136 09:51:42 -158.058796 0.707303 BFGS: 137 09:51:42 -158.100374 0.678917 BFGS: 138 09:51:42 -158.141120 0.641627 BFGS: 139 09:51:42 -158.181069 0.591014 BFGS: 140 09:51:42 -158.219582 0.523728 BFGS: 141 09:51:42 -158.256220 0.429640 BFGS: 142 09:51:42 -158.291176 0.278970 BFGS: 143 09:51:42 -158.311159 0.185308 BFGS: 144 09:51:42 -158.326356 0.143169 BFGS: 145 09:51:42 -158.336708 0.151784 BFGS: 146 09:51:42 -158.341971 0.175138 BFGS: 147 09:51:42 -158.347486 0.180487 BFGS: 148 09:51:42 -158.354160 0.145175 BFGS: 149 09:51:42 -158.358557 0.084891 BFGS: 150 09:51:42 -158.360848 0.045619 BFGS: 151 09:51:42 -158.361286 0.031202 BFGS: 152 09:51:42 -158.361597 0.012640 BFGS: 153 09:51:42 -158.361747 0.005303 BFGS: 154 09:51:42 -158.361787 0.004068 BFGS: 155 09:51:42 -158.361792 0.002977 BFGS: 156 09:51:42 -158.361793 0.001847 BFGS: 157 09:51:42 -158.361795 0.000891 BFGS: 158 09:51:42 -158.361796 0.000396 BFGS: 159 09:51:42 -158.361796 0.000078 BFGS: 160 09:51:42 -158.361796 0.000009 BFGS: 161 09:51:42 -158.361796 0.000000 BFGS: 162 09:51:42 -158.361796 0.000000 BFGS: 163 09:51:42 -158.361796 0.000000 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