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 09:53:08 -0.193480 0.002459 BFGS: 1 09:53:08 -0.193481 0.002459 BFGS: 2 09:53:08 -0.194620 0.002751 BFGS: 3 09:53:08 -0.194655 0.002771 BFGS: 4 09:53:08 -0.194657 0.002773 BFGS: 5 09:53:09 -0.194659 0.002774 BFGS: 6 09:53:09 -0.194774 0.002785 BFGS: 7 09:53:09 -0.194788 0.002786 BFGS: 8 09:53:09 -0.194818 0.002781 BFGS: 9 09:53:09 -0.194902 0.002759 BFGS: 10 09:53:09 -0.195027 0.002713 BFGS: 11 09:53:10 -0.195288 0.002659 BFGS: 12 09:53:10 -0.195267 0.002614 BFGS: 13 09:53:10 -0.195282 0.002615 BFGS: 14 09:53:10 -0.195282 0.002618 BFGS: 15 09:53:10 -0.195284 0.002624 BFGS: 16 09:53:11 -0.195289 0.002629 BFGS: 17 09:53:11 -0.195305 0.002630 BFGS: 18 09:53:11 -0.195348 0.002614 BFGS: 19 09:53:11 -0.195438 0.002555 BFGS: 20 09:53:11 -0.195593 0.002418 BFGS: 21 09:53:11 -0.195838 0.002239 BFGS: 22 09:53:11 -0.195873 0.002177 BFGS: 23 09:53:11 -0.195876 0.002194 BFGS: 24 09:53:12 -0.195877 0.002200 BFGS: 25 09:53:12 -0.195879 0.002211 BFGS: 26 09:53:12 -0.195882 0.002224 BFGS: 27 09:53:12 -0.195894 0.002237 BFGS: 28 09:53:13 -0.195929 0.002240 BFGS: 29 09:53:13 -0.196014 0.002194 BFGS: 30 09:53:13 -0.196191 0.002018 BFGS: 31 09:53:13 -0.196364 0.002212 BFGS: 32 09:53:13 -0.196534 0.002151 BFGS: 33 09:53:13 -0.196692 0.001864 BFGS: 34 09:53:14 -0.196825 0.001374 BFGS: 35 09:53:14 -0.196910 0.001518 BFGS: 36 09:53:14 -0.196923 0.001676 BFGS: 37 09:53:14 -0.196922 0.001668 BFGS: 38 09:53:15 -0.196922 0.001636 BFGS: 39 09:53:15 -0.196924 0.001604 BFGS: 40 09:53:15 -0.196930 0.001521 BFGS: 41 09:53:16 -0.196944 0.001378 BFGS: 42 09:53:16 -0.196985 0.001094 BFGS: 43 09:53:16 -0.197073 0.001070 BFGS: 44 09:53:16 -0.197196 0.001052 BFGS: 45 09:53:16 -0.197284 0.000739 BFGS: 46 09:53:16 -0.197339 0.000436 BFGS: 47 09:53:17 -0.197342 0.000446 BFGS: 48 09:53:17 -0.197342 0.000446 BFGS: 49 09:53:18 -0.197342 0.000445 BFGS: 50 09:53:18 -0.197341 0.000444 BFGS: 51 09:53:18 -0.197341 0.000442 BFGS: 52 09:53:18 -0.197342 0.000438 BFGS: 53 09:53:18 -0.197344 0.000432 BFGS: 54 09:53:19 -0.197347 0.000422 BFGS: 55 09:53:19 -0.197355 0.000410 BFGS: 56 09:53:19 -0.197367 0.000403 BFGS: 57 09:53:19 -0.197374 0.000406 BFGS: 58 09:53:19 -0.197375 0.000410 BFGS: 59 09:53:19 -0.197375 0.000412 BFGS: 60 09:53:20 -0.197375 0.000412 BFGS: 61 09:53:20 -0.197376 0.000413 BFGS: 62 09:53:20 -0.197376 0.000413 BFGS: 63 09:53:20 -0.197376 0.000413 BFGS: 64 09:53:21 -0.197376 0.000410 BFGS: 65 09:53:21 -0.197379 0.000398 BFGS: 66 09:53:21 -0.197384 0.000371 BFGS: 67 09:53:21 -0.197387 0.000330 BFGS: 68 09:53:21 -0.197389 0.000300 BFGS: 69 09:53:22 -0.197389 0.000296 BFGS: 70 09:53:22 -0.197389 0.000298 BFGS: 71 09:53:22 -0.197389 0.000299 BFGS: 72 09:53:22 -0.197389 0.000301 BFGS: 73 09:53:22 -0.197390 0.000304 BFGS: 74 09:53:22 -0.197390 0.000308 BFGS: 75 09:53:22 -0.197391 0.000310 BFGS: 76 09:53:23 -0.197392 0.000306 BFGS: 77 09:53:23 -0.197395 0.000281 BFGS: 78 09:53:23 -0.197401 0.000255 BFGS: 79 09:53:23 -0.197412 0.000382 BFGS: 80 09:53:24 -0.197424 0.000428 BFGS: 81 09:53:24 -0.197433 0.000427 BFGS: 82 09:53:24 -0.197437 0.000559 BFGS: 83 09:53:24 -0.197438 0.000547 BFGS: 84 09:53:24 -0.197438 0.000533 BFGS: 85 09:53:24 -0.197438 0.000529 BFGS: 86 09:53:25 -0.197439 0.000512 BFGS: 87 09:53:25 -0.197439 0.000491 BFGS: 88 09:53:25 -0.197441 0.000454 BFGS: 89 09:53:26 -0.197445 0.000403 BFGS: 90 09:53:26 -0.197456 0.000333 BFGS: 91 09:53:26 -0.197477 0.000368 BFGS: 92 09:53:27 -0.197531 0.000775 BFGS: 93 09:53:27 -0.197587 0.001151 BFGS: 94 09:53:27 -0.197524 0.001325 BFGS: 95 09:53:28 -0.197556 0.001329 BFGS: 96 09:53:28 -0.197565 0.001062 BFGS: 97 09:53:28 -0.197564 0.001055 BFGS: 98 09:53:28 -0.197565 0.001047 BFGS: 99 09:53:29 -0.197566 0.001034 BFGS: 100 09:53:29 -0.197569 0.001010 BFGS: 101 09:53:29 -0.197573 0.000969 BFGS: 102 09:53:29 -0.197581 0.000892 BFGS: 103 09:53:30 -0.197605 0.000836 BFGS: 104 09:53:30 -0.197647 0.000776 BFGS: 105 09:53:30 -0.197723 0.000660 BFGS: 106 09:53:30 -0.197818 0.000530 BFGS: 107 09:53:31 -0.197836 0.000515 BFGS: 108 09:53:31 -0.197839 0.000494 BFGS: 109 09:53:31 -0.197839 0.000482 BFGS: 110 09:53:31 -0.197840 0.000479 BFGS: 111 09:53:31 -0.197841 0.000457 BFGS: 112 09:53:31 -0.197843 0.000429 BFGS: 113 09:53:32 -0.197850 0.000451 BFGS: 114 09:53:32 -0.197863 0.000502 BFGS: 115 09:53:32 -0.197892 0.000537 BFGS: 116 09:53:32 -0.197932 0.000500 BFGS: 117 09:53:32 -0.197968 0.000436 BFGS: 118 09:53:32 -0.197979 0.000464 BFGS: 119 09:53:32 -0.197978 0.000477 BFGS: 120 09:53:32 -0.197977 0.000478 BFGS: 121 09:53:33 -0.197977 0.000478 BFGS: 122 09:53:33 -0.197977 0.000476 BFGS: 123 09:53:33 -0.197977 0.000472 BFGS: 124 09:53:33 -0.197978 0.000460 BFGS: 125 09:53:34 -0.197982 0.000431 BFGS: 126 09:53:34 -0.197992 0.000364 BFGS: 127 09:53:34 -0.198014 0.000300 BFGS: 128 09:53:34 -0.198044 0.000289 BFGS: 129 09:53:35 -0.198065 0.000450 BFGS: 130 09:53:35 -0.198071 0.000469 BFGS: 131 09:53:35 -0.198071 0.000451 BFGS: 132 09:53:35 -0.198072 0.000447 BFGS: 133 09:53:35 -0.198072 0.000439 BFGS: 134 09:53:35 -0.198072 0.000426 BFGS: 135 09:53:35 -0.198072 0.000404 BFGS: 136 09:53:35 -0.198073 0.000366 BFGS: 137 09:53:36 -0.198075 0.000296 BFGS: 138 09:53:36 -0.198080 0.000207 BFGS: 139 09:53:36 -0.198090 0.000251 BFGS: 140 09:53:36 -0.198101 0.000317 BFGS: 141 09:53:36 -0.198108 0.000284 BFGS: 142 09:53:36 -0.198111 0.000218 BFGS: 143 09:53:37 -0.198111 0.000198 BFGS: 144 09:53:37 -0.198111 0.000197 BFGS: 145 09:53:37 -0.198111 0.000196 BFGS: 146 09:53:38 -0.198111 0.000193 BFGS: 147 09:53:38 -0.198111 0.000190 BFGS: 148 09:53:39 -0.198111 0.000184 BFGS: 149 09:53:39 -0.198111 0.000174 BFGS: 150 09:53:40 -0.198113 0.000157 BFGS: 151 09:53:40 -0.198117 0.000156 BFGS: 152 09:53:41 -0.198125 0.000192 BFGS: 153 09:53:41 -0.198134 0.000148 BFGS: 154 09:53:42 -0.198138 0.000081 BFGS: 155 09:53:42 -0.198029 0.000053 BFGS: 156 09:53:43 -0.197973 0.000071 BFGS: 157 09:53:43 -0.197973 0.000066 BFGS: 158 09:53:43 -0.197973 0.000065 BFGS: 159 09:53:44 -0.197973 0.000066 BFGS: 160 09:53:44 -0.197973 0.000067 BFGS: 161 09:53:44 -0.197973 0.000068 BFGS: 162 09:53:44 -0.197973 0.000070 BFGS: 163 09:53:44 -0.197973 0.000072 BFGS: 164 09:53:45 -0.197973 0.000077 BFGS: 165 09:53:45 -0.197973 0.000083 BFGS: 166 09:53:45 -0.197973 0.000090 BFGS: 167 09:53:45 -0.197974 0.000093 BFGS: 168 09:53:45 -0.197867 0.000079 BFGS: 169 09:53:46 -0.197865 0.000098 BFGS: 170 09:53:46 -0.197867 0.000049 BFGS: 171 09:53:46 -0.197869 0.000030 BFGS: 172 09:53:47 -0.197870 0.000002 BFGS: 173 09:53:47 -0.197870 0.000001 BFGS: 174 09:53:47 -0.197870 0.000000 BFGS: 175 09:53:47 -0.197870 0.000000 BFGS: 176 09:53:48 -0.197870 0.000000 BFGS: 177 09:53:48 -0.197870 0.000000 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