element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 17:42:47 -0.193480 0.0025 BFGS: 1 17:42:47 -0.193481 0.0025 BFGS: 2 17:42:47 -0.194620 0.0028 BFGS: 3 17:42:47 -0.194655 0.0028 BFGS: 4 17:42:47 -0.194657 0.0028 BFGS: 5 17:42:47 -0.194659 0.0028 BFGS: 6 17:42:47 -0.194774 0.0028 BFGS: 7 17:42:47 -0.194788 0.0028 BFGS: 8 17:42:47 -0.194818 0.0028 BFGS: 9 17:42:47 -0.194902 0.0028 BFGS: 10 17:42:47 -0.195027 0.0027 BFGS: 11 17:42:47 -0.195288 0.0027 BFGS: 12 17:42:47 -0.195267 0.0026 BFGS: 13 17:42:47 -0.195282 0.0026 BFGS: 14 17:42:47 -0.195282 0.0026 BFGS: 15 17:42:47 -0.195284 0.0026 BFGS: 16 17:42:48 -0.195289 0.0026 BFGS: 17 17:42:48 -0.195305 0.0026 BFGS: 18 17:42:48 -0.195348 0.0026 BFGS: 19 17:42:48 -0.195438 0.0026 BFGS: 20 17:42:48 -0.195593 0.0024 BFGS: 21 17:42:48 -0.195838 0.0022 BFGS: 22 17:42:48 -0.195873 0.0022 BFGS: 23 17:42:48 -0.195876 0.0022 BFGS: 24 17:42:48 -0.195877 0.0022 BFGS: 25 17:42:48 -0.195879 0.0022 BFGS: 26 17:42:48 -0.195882 0.0022 BFGS: 27 17:42:48 -0.195894 0.0022 BFGS: 28 17:42:48 -0.195929 0.0022 BFGS: 29 17:42:48 -0.196014 0.0022 BFGS: 30 17:42:48 -0.196191 0.0020 BFGS: 31 17:42:48 -0.196364 0.0022 BFGS: 32 17:42:48 -0.196534 0.0022 BFGS: 33 17:42:48 -0.196692 0.0019 BFGS: 34 17:42:48 -0.196825 0.0014 BFGS: 35 17:42:48 -0.196910 0.0015 BFGS: 36 17:42:48 -0.196923 0.0017 BFGS: 37 17:42:48 -0.196922 0.0017 BFGS: 38 17:42:48 -0.196922 0.0016 BFGS: 39 17:42:48 -0.196924 0.0016 BFGS: 40 17:42:48 -0.196930 0.0015 BFGS: 41 17:42:48 -0.196944 0.0014 BFGS: 42 17:42:48 -0.196985 0.0011 BFGS: 43 17:42:48 -0.197073 0.0011 BFGS: 44 17:42:48 -0.197196 0.0011 BFGS: 45 17:42:48 -0.197284 0.0007 BFGS: 46 17:42:48 -0.197339 0.0004 BFGS: 47 17:42:48 -0.197342 0.0004 BFGS: 48 17:42:48 -0.197342 0.0004 BFGS: 49 17:42:48 -0.197342 0.0004 BFGS: 50 17:42:48 -0.197341 0.0004 BFGS: 51 17:42:48 -0.197341 0.0004 BFGS: 52 17:42:48 -0.197342 0.0004 BFGS: 53 17:42:48 -0.197344 0.0004 BFGS: 54 17:42:48 -0.197347 0.0004 BFGS: 55 17:42:48 -0.197355 0.0004 BFGS: 56 17:42:48 -0.197367 0.0004 BFGS: 57 17:42:48 -0.197374 0.0004 BFGS: 58 17:42:48 -0.197375 0.0004 BFGS: 59 17:42:48 -0.197375 0.0004 BFGS: 60 17:42:48 -0.197375 0.0004 BFGS: 61 17:42:48 -0.197376 0.0004 BFGS: 62 17:42:48 -0.197376 0.0004 BFGS: 63 17:42:48 -0.197376 0.0004 BFGS: 64 17:42:48 -0.197376 0.0004 BFGS: 65 17:42:48 -0.197379 0.0004 BFGS: 66 17:42:48 -0.197384 0.0004 BFGS: 67 17:42:48 -0.197387 0.0003 BFGS: 68 17:42:48 -0.197389 0.0003 BFGS: 69 17:42:48 -0.197389 0.0003 BFGS: 70 17:42:48 -0.197389 0.0003 BFGS: 71 17:42:48 -0.197389 0.0003 BFGS: 72 17:42:49 -0.197389 0.0003 BFGS: 73 17:42:49 -0.197390 0.0003 BFGS: 74 17:42:49 -0.197390 0.0003 BFGS: 75 17:42:49 -0.197391 0.0003 BFGS: 76 17:42:49 -0.197392 0.0003 BFGS: 77 17:42:49 -0.197395 0.0003 BFGS: 78 17:42:49 -0.197401 0.0003 BFGS: 79 17:42:49 -0.197412 0.0004 BFGS: 80 17:42:49 -0.197424 0.0004 BFGS: 81 17:42:49 -0.197433 0.0004 BFGS: 82 17:42:49 -0.197437 0.0006 BFGS: 83 17:42:49 -0.197438 0.0005 BFGS: 84 17:42:49 -0.197438 0.0005 BFGS: 85 17:42:49 -0.197438 0.0005 BFGS: 86 17:42:49 -0.197439 0.0005 BFGS: 87 17:42:49 -0.197439 0.0005 BFGS: 88 17:42:49 -0.197441 0.0005 BFGS: 89 17:42:49 -0.197445 0.0004 BFGS: 90 17:42:49 -0.197456 0.0003 BFGS: 91 17:42:49 -0.197477 0.0004 BFGS: 92 17:42:49 -0.197531 0.0008 BFGS: 93 17:42:49 -0.197587 0.0012 BFGS: 94 17:42:49 -0.197524 0.0013 BFGS: 95 17:42:49 -0.197556 0.0013 BFGS: 96 17:42:49 -0.197565 0.0011 BFGS: 97 17:42:49 -0.197564 0.0011 BFGS: 98 17:42:49 -0.197565 0.0010 BFGS: 99 17:42:49 -0.197566 0.0010 BFGS: 100 17:42:49 -0.197569 0.0010 BFGS: 101 17:42:49 -0.197573 0.0010 BFGS: 102 17:42:49 -0.197581 0.0009 BFGS: 103 17:42:49 -0.197605 0.0008 BFGS: 104 17:42:49 -0.197647 0.0008 BFGS: 105 17:42:49 -0.197723 0.0007 BFGS: 106 17:42:49 -0.197818 0.0005 BFGS: 107 17:42:49 -0.197836 0.0005 BFGS: 108 17:42:49 -0.197839 0.0005 BFGS: 109 17:42:49 -0.197839 0.0005 BFGS: 110 17:42:49 -0.197840 0.0005 BFGS: 111 17:42:50 -0.197841 0.0005 BFGS: 112 17:42:50 -0.197843 0.0004 BFGS: 113 17:42:50 -0.197850 0.0005 BFGS: 114 17:42:50 -0.197863 0.0005 BFGS: 115 17:42:50 -0.197892 0.0005 BFGS: 116 17:42:50 -0.197932 0.0005 BFGS: 117 17:42:50 -0.197968 0.0004 BFGS: 118 17:42:50 -0.197979 0.0005 BFGS: 119 17:42:50 -0.197978 0.0005 BFGS: 120 17:42:50 -0.197977 0.0005 BFGS: 121 17:42:50 -0.197977 0.0005 BFGS: 122 17:42:50 -0.197977 0.0005 BFGS: 123 17:42:50 -0.197977 0.0005 BFGS: 124 17:42:50 -0.197978 0.0005 BFGS: 125 17:42:50 -0.197982 0.0004 BFGS: 126 17:42:50 -0.197992 0.0004 BFGS: 127 17:42:50 -0.198014 0.0003 BFGS: 128 17:42:50 -0.198044 0.0003 BFGS: 129 17:42:50 -0.198065 0.0004 BFGS: 130 17:42:50 -0.198071 0.0005 BFGS: 131 17:42:50 -0.198071 0.0005 BFGS: 132 17:42:50 -0.198072 0.0004 BFGS: 133 17:42:50 -0.198072 0.0004 BFGS: 134 17:42:50 -0.198072 0.0004 BFGS: 135 17:42:50 -0.198072 0.0004 BFGS: 136 17:42:50 -0.198073 0.0004 BFGS: 137 17:42:50 -0.198075 0.0003 BFGS: 138 17:42:50 -0.198080 0.0002 BFGS: 139 17:42:50 -0.198090 0.0003 BFGS: 140 17:42:50 -0.198101 0.0003 BFGS: 141 17:42:50 -0.198108 0.0003 BFGS: 142 17:42:50 -0.198111 0.0002 BFGS: 143 17:42:50 -0.198111 0.0002 BFGS: 144 17:42:50 -0.198111 0.0002 BFGS: 145 17:42:50 -0.198111 0.0002 BFGS: 146 17:42:50 -0.198111 0.0002 BFGS: 147 17:42:50 -0.198111 0.0002 BFGS: 148 17:42:50 -0.198111 0.0002 BFGS: 149 17:42:50 -0.198111 0.0002 BFGS: 150 17:42:50 -0.198113 0.0002 BFGS: 151 17:42:50 -0.198117 0.0002 BFGS: 152 17:42:50 -0.198125 0.0002 BFGS: 153 17:42:50 -0.198134 0.0001 BFGS: 154 17:42:50 -0.198138 0.0001 BFGS: 155 17:42:50 -0.198029 0.0001 BFGS: 156 17:42:50 -0.197973 0.0001 BFGS: 157 17:42:50 -0.197973 0.0001 BFGS: 158 17:42:50 -0.197973 0.0001 BFGS: 159 17:42:50 -0.197973 0.0001 BFGS: 160 17:42:51 -0.197973 0.0001 BFGS: 161 17:42:51 -0.197973 0.0001 BFGS: 162 17:42:51 -0.197973 0.0001 BFGS: 163 17:42:51 -0.197973 0.0001 BFGS: 164 17:42:51 -0.197973 0.0001 BFGS: 165 17:42:51 -0.197973 0.0001 BFGS: 166 17:42:51 -0.197973 0.0001 BFGS: 167 17:42:51 -0.197974 0.0001 BFGS: 168 17:42:51 -0.197867 0.0001 BFGS: 169 17:42:51 -0.197865 0.0001 BFGS: 170 17:42:51 -0.197867 0.0000 BFGS: 171 17:42:51 -0.197869 0.0000 BFGS: 172 17:42:51 -0.197870 0.0000 BFGS: 173 17:42:51 -0.197870 0.0000 BFGS: 174 17:42:51 -0.197870 0.0000 BFGS: 175 17:42:51 -0.197870 0.0000 BFGS: 176 17:42:51 -0.197870 0.0000 BFGS: 177 17:42:51 -0.197870 0.0000 Minimization converged after 177 steps. Maximum force component: 8.024426346487355e-09 eV/Angstrom Maximum stress component: 1.2124309884268653e-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', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[9.69821484e-32 5.00000000e-01 7.23032369e-01] [5.00000000e-01 3.54380268e-32 2.76967631e-01] [8.34735304e-01 3.34735304e-01 4.48114780e-02] [1.65264696e-01 6.65264696e-01 4.48114780e-02] [3.34735304e-01 1.65264696e-01 9.55188522e-01] [6.65264696e-01 8.34735304e-01 9.55188522e-01] [5.99025008e-01 9.90250076e-02 7.52881895e-01] [4.00974992e-01 9.00974992e-01 7.52881895e-01] [9.90250076e-02 4.00974992e-01 2.47118105e-01] [9.00974992e-01 5.99025008e-01 2.47118105e-01] [1.99441317e-01 6.99441317e-01 5.43481426e-01] [8.00558683e-01 3.00558683e-01 5.43481426e-01] [6.99441317e-01 8.00558683e-01 4.56518574e-01] [3.00558683e-01 1.99441317e-01 4.56518574e-01] [3.39201281e-02 1.34237860e-01 2.79390323e-01] [9.66079872e-01 8.65762140e-01 2.79390323e-01] [1.34237860e-01 9.66079872e-01 7.20609677e-01] [8.65762140e-01 3.39201281e-02 7.20609677e-01] [4.66079872e-01 6.34237860e-01 7.20609677e-01] [5.33920128e-01 3.65762140e-01 7.20609677e-01] [3.65762140e-01 4.66079872e-01 2.79390323e-01] [6.34237860e-01 5.33920128e-01 2.79390323e-01] [7.65470443e-01 6.60918635e-02 2.20272486e-01] [2.34529557e-01 9.33908137e-01 2.20272486e-01] [6.60918635e-02 2.34529557e-01 7.79727514e-01] [9.33908137e-01 7.65470443e-01 7.79727514e-01] [7.34529557e-01 5.66091863e-01 7.79727514e-01] [2.65470443e-01 4.33908137e-01 7.79727514e-01] [4.33908137e-01 7.34529557e-01 2.20272486e-01] [5.66091863e-01 2.65470443e-01 2.20272486e-01]] cellpar = Cell([[10.138791977691996, -1.2987175309789565e-37, -1.4685653176610568e-40], [3.7908911870828147e-38, 10.138791977691993, -5.133936233201118e-20], [-4.366340541919353e-39, -3.084475669294808e-20, 5.352977618970505]]) forces = [[-3.85492912e-48 -2.72320378e-29 4.72600547e-09] [ 1.95266031e-33 2.72320378e-29 -4.72600547e-09] [ 3.32987839e-10 3.32987839e-10 -8.02442635e-09] [-3.32987839e-10 -3.32987839e-10 -8.02442635e-09] [ 3.32987839e-10 -3.32987839e-10 8.02442635e-09] [-3.32987839e-10 3.32987839e-10 8.02442635e-09] [-2.25613259e-10 -2.25613259e-10 -4.95335960e-10] [ 2.25613259e-10 2.25613259e-10 -4.95335960e-10] [-2.25613259e-10 2.25613259e-10 4.95335960e-10] [ 2.25613259e-10 -2.25613259e-10 4.95335960e-10] [ 1.62071725e-09 1.62071725e-09 4.70853607e-09] [-1.62071725e-09 -1.62071725e-09 4.70853607e-09] [ 1.62071725e-09 -1.62071725e-09 -4.70853607e-09] [-1.62071725e-09 1.62071725e-09 -4.70853607e-09] [ 3.07554775e-09 -1.77884998e-09 3.09997951e-09] [-3.07554775e-09 1.77884998e-09 3.09997951e-09] [-1.77884998e-09 -3.07554775e-09 -3.09997951e-09] [ 1.77884998e-09 3.07554775e-09 -3.09997951e-09] [-3.07554775e-09 -1.77884998e-09 -3.09997951e-09] [ 3.07554775e-09 1.77884998e-09 -3.09997951e-09] [ 1.77884998e-09 -3.07554775e-09 3.09997951e-09] [-1.77884998e-09 3.07554775e-09 3.09997951e-09] [ 1.40830186e-09 -2.60288065e-10 -1.67689480e-09] [-1.40830186e-09 2.60288065e-10 -1.67689480e-09] [-2.60288065e-10 -1.40830186e-09 1.67689480e-09] [ 2.60288065e-10 1.40830186e-09 1.67689480e-09] [-1.40830186e-09 -2.60288065e-10 1.67689480e-09] [ 1.40830186e-09 2.60288065e-10 1.67689480e-09] [ 2.60288065e-10 -1.40830186e-09 -1.67689480e-09] [-2.60288065e-10 1.40830186e-09 -1.67689480e-09]] stress = [ 3.11995197e-11 3.11995197e-11 -1.21243099e-10 -9.82532385e-29 -1.33073051e-36 -3.13983796e-54] energy per atom = -0.006595661750500597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0