element(s): ['Ag', 'O', 'Ta'] AFLOW prototype label: AB3C_hR10_167_a_e_b Parameter names: ['a', 'c/a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6006407', '2.4818662', '0.80497328'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O', 'Ta'] representative atom coordinates = [[0. 0. 0.25 ] [0.44502672 0. 0.25 ] [0. 0. 0. ]] spacegroup = 167 cell = [[5.6006, 0, 0], [-2.8003, 4.8502618764351, 0], [0, 0, 13.9]] ========================================= Step Time Energy fmax BFGS: 0 10:48:36 -156.442888 2.5032 BFGS: 1 10:48:36 -158.055034 2.4392 BFGS: 2 10:48:36 -160.206592 2.2487 BFGS: 3 10:48:36 -162.130584 1.9123 BFGS: 4 10:48:36 -163.682007 1.3963 BFGS: 5 10:48:36 -164.685596 1.2861 BFGS: 6 10:48:36 -164.950782 1.3836 BFGS: 7 10:48:36 -164.995098 1.3569 BFGS: 8 10:48:36 -165.062922 1.3227 BFGS: 9 10:48:36 -165.126500 1.2961 BFGS: 10 10:48:36 -165.189398 1.2728 BFGS: 11 10:48:36 -165.252190 1.2511 BFGS: 12 10:48:36 -165.314782 1.2304 BFGS: 13 10:48:36 -165.376988 1.2105 BFGS: 14 10:48:36 -165.438626 1.1911 BFGS: 15 10:48:37 -165.499540 1.1721 BFGS: 16 10:48:37 -165.559609 1.1534 BFGS: 17 10:48:37 -165.618741 1.1350 BFGS: 18 10:48:37 -165.676875 1.1168 BFGS: 19 10:48:37 -165.733973 1.0988 BFGS: 20 10:48:37 -165.790015 1.0809 BFGS: 21 10:48:37 -165.844999 1.0632 BFGS: 22 10:48:37 -165.898933 1.0455 BFGS: 23 10:48:37 -165.951835 1.0280 BFGS: 24 10:48:37 -166.003728 1.0106 BFGS: 25 10:48:37 -166.054642 0.9932 BFGS: 26 10:48:37 -166.104606 0.9760 BFGS: 27 10:48:37 -166.153655 0.9588 BFGS: 28 10:48:37 -166.201823 0.9417 BFGS: 29 10:48:37 -166.249144 0.9247 BFGS: 30 10:48:37 -166.295654 0.9078 BFGS: 31 10:48:37 -166.341387 0.8909 BFGS: 32 10:48:37 -166.386376 0.8741 BFGS: 33 10:48:37 -166.430655 0.8574 BFGS: 34 10:48:37 -166.474256 0.8407 BFGS: 35 10:48:37 -166.517209 0.8241 BFGS: 36 10:48:37 -166.559546 0.8076 BFGS: 37 10:48:38 -166.601294 0.7911 BFGS: 38 10:48:38 -166.642482 0.7747 BFGS: 39 10:48:38 -166.683135 0.7584 BFGS: 40 10:48:38 -166.723280 0.7421 BFGS: 41 10:48:38 -166.762942 0.7259 BFGS: 42 10:48:38 -166.802142 0.7097 BFGS: 43 10:48:38 -166.840903 0.6936 BFGS: 44 10:48:38 -166.879246 0.6776 BFGS: 45 10:48:38 -166.917192 0.6616 BFGS: 46 10:48:39 -166.954758 0.6457 BFGS: 47 10:48:39 -166.991964 0.6351 BFGS: 48 10:48:39 -167.028825 0.6517 BFGS: 49 10:48:39 -167.065358 0.6679 BFGS: 50 10:48:39 -167.101578 0.6836 BFGS: 51 10:48:39 -167.137498 0.6989 BFGS: 52 10:48:39 -167.173133 0.7137 BFGS: 53 10:48:39 -167.208494 0.7281 BFGS: 54 10:48:39 -167.243594 0.7421 BFGS: 55 10:48:39 -167.278442 0.7556 BFGS: 56 10:48:40 -167.313050 0.7686 BFGS: 57 10:48:40 -167.347426 0.7812 BFGS: 58 10:48:40 -167.381579 0.7934 BFGS: 59 10:48:40 -167.415518 0.8051 BFGS: 60 10:48:40 -167.449249 0.8163 BFGS: 61 10:48:40 -167.482780 0.8271 BFGS: 62 10:48:40 -167.516116 0.8374 BFGS: 63 10:48:40 -167.549264 0.8472 BFGS: 64 10:48:40 -167.582228 0.8566 BFGS: 65 10:48:40 -167.615014 0.8655 BFGS: 66 10:48:40 -167.647624 0.8739 BFGS: 67 10:48:40 -167.680063 0.8818 BFGS: 68 10:48:40 -167.712334 0.8893 BFGS: 69 10:48:40 -167.744439 0.8963 BFGS: 70 10:48:41 -167.776382 0.9027 BFGS: 71 10:48:41 -167.808163 0.9087 BFGS: 72 10:48:41 -167.839785 0.9142 BFGS: 73 10:48:41 -167.871248 0.9192 BFGS: 74 10:48:41 -167.902553 0.9236 BFGS: 75 10:48:41 -167.933701 0.9276 BFGS: 76 10:48:41 -167.964692 0.9310 BFGS: 77 10:48:41 -167.995525 0.9339 BFGS: 78 10:48:41 -168.026200 0.9362 BFGS: 79 10:48:41 -168.056715 0.9380 BFGS: 80 10:48:41 -168.087070 0.9392 BFGS: 81 10:48:41 -168.117263 0.9399 BFGS: 82 10:48:41 -168.147292 0.9400 BFGS: 83 10:48:42 -168.177155 0.9395 BFGS: 84 10:48:42 -168.206850 0.9384 BFGS: 85 10:48:42 -168.236373 0.9367 BFGS: 86 10:48:42 -168.265721 0.9344 BFGS: 87 10:48:42 -168.294891 0.9315 BFGS: 88 10:48:42 -168.323879 0.9279 BFGS: 89 10:48:42 -168.352682 0.9237 BFGS: 90 10:48:42 -168.381293 0.9188 BFGS: 91 10:48:42 -168.409709 0.9132 BFGS: 92 10:48:42 -168.437925 0.9068 BFGS: 93 10:48:42 -168.465934 0.8998 BFGS: 94 10:48:42 -168.493731 0.8920 BFGS: 95 10:48:42 -168.521308 0.8834 BFGS: 96 10:48:42 -168.548660 0.8740 BFGS: 97 10:48:42 -168.575779 0.8638 BFGS: 98 10:48:42 -168.602655 0.8527 BFGS: 99 10:48:42 -168.629281 0.8407 BFGS: 100 10:48:42 -168.655648 0.8278 BFGS: 101 10:48:42 -168.681744 0.8139 BFGS: 102 10:48:42 -168.707560 0.7989 BFGS: 103 10:48:42 -168.733083 0.7829 BFGS: 104 10:48:43 -168.758301 0.7658 BFGS: 105 10:48:43 -168.783198 0.7475 BFGS: 106 10:48:43 -168.807761 0.7278 BFGS: 107 10:48:43 -168.831972 0.7068 BFGS: 108 10:48:43 -168.855813 0.6844 BFGS: 109 10:48:43 -168.879263 0.6603 BFGS: 110 10:48:43 -168.902299 0.6344 BFGS: 111 10:48:43 -168.924897 0.6067 BFGS: 112 10:48:43 -168.947027 0.5767 BFGS: 113 10:48:43 -168.968658 0.5442 BFGS: 114 10:48:43 -168.989752 0.5089 BFGS: 115 10:48:43 -169.010268 0.4701 BFGS: 116 10:48:44 -169.030157 0.4271 BFGS: 117 10:48:44 -169.049365 0.3785 BFGS: 118 10:48:44 -169.067831 0.3221 BFGS: 119 10:48:44 -169.084575 0.2575 BFGS: 120 10:48:44 -169.098086 0.2169 BFGS: 121 10:48:44 -169.109194 0.1901 BFGS: 122 10:48:44 -169.119301 0.1445 BFGS: 123 10:48:44 -169.126506 0.1063 BFGS: 124 10:48:44 -169.131771 0.0802 BFGS: 125 10:48:44 -169.136056 0.0589 BFGS: 126 10:48:44 -169.139358 0.0402 BFGS: 127 10:48:44 -169.141596 0.0229 BFGS: 128 10:48:44 -169.142705 0.0066 BFGS: 129 10:48:44 -169.142823 0.0016 BFGS: 130 10:48:44 -169.142824 0.0010 BFGS: 131 10:48:44 -169.142824 0.0002 BFGS: 132 10:48:45 -169.142824 0.0001 BFGS: 133 10:48:45 -169.142824 0.0000 BFGS: 134 10:48:45 -169.142824 0.0000 BFGS: 135 10:48:45 -169.142824 0.0000 Minimization converged after 135 steps. Maximum force component: 9.187333154529834e-09 eV/Angstrom Maximum stress component: 3.6581539198633416e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [3.33333333e-01 6.66666667e-01 9.16666667e-01] [5.94698617e-17 6.30178845e-30 7.50000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-02] [3.33333333e-01 6.66666667e-01 4.16666667e-01] [3.85350651e-01 0.00000000e+00 2.50000000e-01] [3.45634242e-16 3.85350651e-01 2.50000000e-01] [6.14649349e-01 6.14649349e-01 2.50000000e-01] [5.20173177e-02 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.18683984e-01 5.83333333e-01] [2.81316016e-01 9.47982682e-01 5.83333333e-01] [7.18683984e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 5.20173177e-02 9.16666667e-01] [9.47982682e-01 2.81316016e-01 9.16666667e-01] [6.14649349e-01 6.30178845e-30 7.50000000e-01] [1.45934458e-15 6.14649349e-01 7.50000000e-01] [3.85350651e-01 3.85350651e-01 7.50000000e-01] [2.81316016e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 9.47982682e-01 8.33333333e-02] [5.20173177e-02 7.18683984e-01 8.33333333e-02] [9.47982682e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 2.81316016e-01 4.16666667e-01] [7.18683984e-01 5.20173177e-02 4.16666667e-01] [0.00000000e+00 8.87874237e-32 1.00000000e+00] [2.51114795e-17 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01]] cellpar = Cell([[5.7818387200370305, -2.3527090030195618e-17, -4.870070308763125e-15], [-2.890919360018515, 5.007219212136575, -1.1068833181051934e-14], [-1.2831009775529892e-14, -3.93505642537862e-14, 11.362410266925783]]) forces = [[ 5.06785170e-31 -8.77777662e-31 6.22455642e-30] [-1.01357034e-30 -3.44871220e-44 9.95929028e-30] [ 2.53392585e-31 -4.38888831e-31 5.97557417e-30] [ 5.06785170e-31 -2.41459346e-44 6.97150319e-30] [-5.06785170e-31 8.77777662e-31 7.96743222e-30] [-6.74792132e-45 -2.06947478e-44 5.97557417e-30] [ 9.18733315e-09 -3.73845112e-26 -7.73853599e-24] [-4.59366658e-09 7.95646390e-09 -1.75883588e-23] [-4.59366658e-09 -7.95646390e-09 2.53268961e-23] [ 9.18733315e-09 -3.73862667e-26 -7.73853251e-24] [-4.59366658e-09 7.95646390e-09 -1.75883575e-23] [-4.59366658e-09 -7.95646390e-09 2.53268960e-23] [ 9.18733315e-09 -3.73845112e-26 -7.73853525e-24] [-4.59366658e-09 7.95646390e-09 -1.75883610e-23] [-4.59366658e-09 -7.95646390e-09 2.53268963e-23] [-9.18733315e-09 3.73845112e-26 7.73853599e-24] [ 4.59366658e-09 -7.95646390e-09 1.75883575e-23] [ 4.59366658e-09 7.95646390e-09 -2.53268920e-23] [-9.18733315e-09 3.73845112e-26 7.73853400e-24] [ 4.59366658e-09 -7.95646390e-09 1.75883598e-23] [ 4.59366658e-09 7.95646390e-09 -2.53268949e-23] [-9.18733315e-09 3.73840723e-26 7.73853350e-24] [ 4.59366658e-09 -7.95646390e-09 1.75883575e-23] [ 4.59366658e-09 7.95646390e-09 -2.53268922e-23] [ 1.52035551e-30 -8.77777662e-31 -2.19104386e-29] [ 2.02714068e-30 -1.31666649e-30 1.99185806e-30] [-1.77374809e-30 8.77777662e-31 7.22048545e-30] [-1.26696292e-30 -6.89309383e-45 1.99185806e-30] [ 1.52035551e-30 -8.77777662e-31 -2.19104386e-29] [ 2.28053326e-30 -1.31666649e-30 1.99185806e-30]] stress = [3.65815392e-10 3.65815392e-10 2.93713677e-10 9.63876545e-24 3.28619772e-24 5.84001491e-26] energy per atom = -5.638094139014286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0