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 16:27:40 -156.442888 2.503195 BFGS: 1 16:27:41 -158.055034 2.439151 BFGS: 2 16:27:41 -160.206592 2.248671 BFGS: 3 16:27:41 -162.130584 1.912255 BFGS: 4 16:27:41 -163.682007 1.396294 BFGS: 5 16:27:41 -164.685596 1.286117 BFGS: 6 16:27:41 -164.950782 1.383571 BFGS: 7 16:27:41 -164.995098 1.356852 BFGS: 8 16:27:41 -165.062922 1.322675 BFGS: 9 16:27:41 -165.126500 1.296112 BFGS: 10 16:27:41 -165.189398 1.272766 BFGS: 11 16:27:41 -165.252190 1.251078 BFGS: 12 16:27:41 -165.314782 1.230427 BFGS: 13 16:27:41 -165.376988 1.210494 BFGS: 14 16:27:41 -165.438626 1.191090 BFGS: 15 16:27:41 -165.499540 1.172093 BFGS: 16 16:27:42 -165.559609 1.153417 BFGS: 17 16:27:42 -165.618741 1.135001 BFGS: 18 16:27:42 -165.676875 1.116797 BFGS: 19 16:27:42 -165.733973 1.098771 BFGS: 20 16:27:42 -165.790015 1.080895 BFGS: 21 16:27:42 -165.844999 1.063152 BFGS: 22 16:27:42 -165.898933 1.045525 BFGS: 23 16:27:42 -165.951835 1.028003 BFGS: 24 16:27:43 -166.003728 1.010577 BFGS: 25 16:27:43 -166.054642 0.993240 BFGS: 26 16:27:44 -166.104606 0.975987 BFGS: 27 16:27:44 -166.153655 0.958816 BFGS: 28 16:27:44 -166.201823 0.941723 BFGS: 29 16:27:44 -166.249144 0.924705 BFGS: 30 16:27:45 -166.295654 0.907761 BFGS: 31 16:27:45 -166.341387 0.890889 BFGS: 32 16:27:45 -166.386376 0.874087 BFGS: 33 16:27:45 -166.430655 0.857356 BFGS: 34 16:27:45 -166.474256 0.840693 BFGS: 35 16:27:45 -166.517209 0.824098 BFGS: 36 16:27:46 -166.559546 0.807570 BFGS: 37 16:27:46 -166.601294 0.791106 BFGS: 38 16:27:47 -166.642482 0.774708 BFGS: 39 16:27:47 -166.683135 0.758372 BFGS: 40 16:27:48 -166.723280 0.742099 BFGS: 41 16:27:48 -166.762942 0.725887 BFGS: 42 16:27:48 -166.802142 0.709736 BFGS: 43 16:27:48 -166.840903 0.693644 BFGS: 44 16:27:49 -166.879246 0.677609 BFGS: 45 16:27:49 -166.917192 0.661630 BFGS: 46 16:27:49 -166.954758 0.645707 BFGS: 47 16:27:49 -166.991964 0.635075 BFGS: 48 16:27:50 -167.028825 0.651689 BFGS: 49 16:27:50 -167.065358 0.667862 BFGS: 50 16:27:50 -167.101578 0.683594 BFGS: 51 16:27:50 -167.137498 0.698883 BFGS: 52 16:27:51 -167.173133 0.713727 BFGS: 53 16:27:51 -167.208494 0.728126 BFGS: 54 16:27:51 -167.243594 0.742078 BFGS: 55 16:27:51 -167.278442 0.755581 BFGS: 56 16:27:52 -167.313050 0.768634 BFGS: 57 16:27:52 -167.347426 0.781234 BFGS: 58 16:27:52 -167.381579 0.793380 BFGS: 59 16:27:52 -167.415518 0.805070 BFGS: 60 16:27:53 -167.449249 0.816300 BFGS: 61 16:27:53 -167.482780 0.827070 BFGS: 62 16:27:53 -167.516116 0.837375 BFGS: 63 16:27:53 -167.549264 0.847214 BFGS: 64 16:27:54 -167.582228 0.856583 BFGS: 65 16:27:54 -167.615014 0.865479 BFGS: 66 16:27:54 -167.647624 0.873899 BFGS: 67 16:27:54 -167.680063 0.881839 BFGS: 68 16:27:54 -167.712334 0.889295 BFGS: 69 16:27:55 -167.744439 0.896263 BFGS: 70 16:27:55 -167.776382 0.902740 BFGS: 71 16:27:55 -167.808163 0.908719 BFGS: 72 16:27:55 -167.839785 0.914196 BFGS: 73 16:27:55 -167.871248 0.919166 BFGS: 74 16:27:55 -167.902553 0.923624 BFGS: 75 16:27:55 -167.933701 0.927561 BFGS: 76 16:27:56 -167.964692 0.930974 BFGS: 77 16:27:56 -167.995525 0.933854 BFGS: 78 16:27:56 -168.026200 0.936194 BFGS: 79 16:27:56 -168.056715 0.937987 BFGS: 80 16:27:56 -168.087070 0.939224 BFGS: 81 16:27:56 -168.117263 0.939896 BFGS: 82 16:27:57 -168.147292 0.939995 BFGS: 83 16:27:57 -168.177155 0.939509 BFGS: 84 16:27:57 -168.206850 0.938429 BFGS: 85 16:27:57 -168.236373 0.936743 BFGS: 86 16:27:58 -168.265721 0.934438 BFGS: 87 16:27:58 -168.294891 0.931503 BFGS: 88 16:27:58 -168.323879 0.927922 BFGS: 89 16:27:58 -168.352682 0.923680 BFGS: 90 16:27:58 -168.381293 0.918763 BFGS: 91 16:27:59 -168.409709 0.913151 BFGS: 92 16:27:59 -168.437925 0.906828 BFGS: 93 16:27:59 -168.465934 0.899771 BFGS: 94 16:27:59 -168.493731 0.891961 BFGS: 95 16:27:59 -168.521308 0.883372 BFGS: 96 16:27:59 -168.548660 0.873979 BFGS: 97 16:28:00 -168.575779 0.863754 BFGS: 98 16:28:00 -168.602655 0.852666 BFGS: 99 16:28:00 -168.629281 0.840681 BFGS: 100 16:28:00 -168.655648 0.827760 BFGS: 101 16:28:01 -168.681744 0.813862 BFGS: 102 16:28:01 -168.707560 0.798940 BFGS: 103 16:28:01 -168.733083 0.782941 BFGS: 104 16:28:01 -168.758301 0.765805 BFGS: 105 16:28:01 -168.783198 0.747465 BFGS: 106 16:28:02 -168.807761 0.727843 BFGS: 107 16:28:02 -168.831972 0.706847 BFGS: 108 16:28:02 -168.855813 0.684371 BFGS: 109 16:28:02 -168.879263 0.660289 BFGS: 110 16:28:02 -168.902299 0.634449 BFGS: 111 16:28:02 -168.924897 0.606662 BFGS: 112 16:28:02 -168.947027 0.576694 BFGS: 113 16:28:02 -168.968658 0.544241 BFGS: 114 16:28:03 -168.989752 0.508901 BFGS: 115 16:28:03 -169.010268 0.470117 BFGS: 116 16:28:03 -169.030157 0.427075 BFGS: 117 16:28:03 -169.049365 0.378494 BFGS: 118 16:28:03 -169.067831 0.322106 BFGS: 119 16:28:03 -169.084575 0.257468 BFGS: 120 16:28:03 -169.098086 0.216915 BFGS: 121 16:28:03 -169.109194 0.190148 BFGS: 122 16:28:04 -169.119301 0.144473 BFGS: 123 16:28:04 -169.126506 0.106332 BFGS: 124 16:28:04 -169.131771 0.080211 BFGS: 125 16:28:04 -169.136056 0.058923 BFGS: 126 16:28:04 -169.139358 0.040173 BFGS: 127 16:28:04 -169.141596 0.022909 BFGS: 128 16:28:04 -169.142705 0.006637 BFGS: 129 16:28:04 -169.142823 0.001560 BFGS: 130 16:28:04 -169.142824 0.001011 BFGS: 131 16:28:04 -169.142824 0.000208 BFGS: 132 16:28:05 -169.142824 0.000096 BFGS: 133 16:28:05 -169.142824 0.000006 BFGS: 134 16:28:05 -169.142824 0.000001 BFGS: 135 16:28:05 -169.142824 0.000000 Minimization converged after 135 steps. Maximum force component: 9.187333795344902e-09 eV/Angstrom Maximum stress component: 3.658135655803427e-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 0.00000000e+00 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] [6.14460875e-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 3.78107307e-30 7.50000000e-01] [7.68076094e-16 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 8.01655846e-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([[5.78183872003703, -3.285019105657241e-17, -4.870070308764605e-15], [-2.8909193600185144, 5.007219212136572, -1.1068833181055347e-14], [-1.2831009775534489e-14, -3.9350564253801037e-14, 11.362410266925782]]) forces = [[ 1.25112589e-30 4.38888831e-31 -4.97964514e-31] [ 7.60177754e-31 4.38888831e-31 -5.97557417e-30] [ 7.60177754e-31 4.38888831e-31 -1.99185806e-30] [ 2.53392585e-31 -1.31666649e-30 -5.97557417e-30] [-1.77374809e-30 1.31666649e-30 -2.05685479e-45] [ 7.60177754e-31 1.31666649e-30 -6.97150319e-30] [ 9.18733380e-09 -5.21989085e-26 -7.73853255e-24] [-4.59366690e-09 7.95646446e-09 -1.75883615e-23] [-4.59366690e-09 -7.95646446e-09 2.53268952e-23] [ 9.18733380e-09 -5.21980308e-26 -7.73853604e-24] [-4.59366690e-09 7.95646446e-09 -1.75883607e-23] [-4.59366690e-09 -7.95646446e-09 2.53268914e-23] [ 9.18733380e-09 -5.21989085e-26 -7.73853255e-24] [-4.59366690e-09 7.95646446e-09 -1.75883624e-23] [-4.59366690e-09 -7.95646446e-09 2.53268950e-23] [-9.18733380e-09 5.21971530e-26 7.73853404e-24] [ 4.59366690e-09 -7.95646446e-09 1.75883617e-23] [ 4.59366690e-09 7.95646446e-09 -2.53268973e-23] [-9.18733380e-09 5.21971530e-26 7.73853853e-24] [ 4.59366690e-09 -7.95646446e-09 1.75883595e-23] [ 4.59366690e-09 7.95646446e-09 -2.53268948e-23] [-9.18733380e-09 5.21971530e-26 7.73853367e-24] [ 4.59366690e-09 -7.95646446e-09 1.75883627e-23] [ 4.59366690e-09 7.95646446e-09 -2.53268970e-23] [ 1.52035551e-30 8.77777662e-31 3.98371611e-30] [-1.52035551e-30 6.58333247e-31 -5.97557417e-30] [ 1.01357034e-30 -8.77777662e-31 -7.96743222e-30] [ 2.53392585e-31 1.75555532e-30 5.97557417e-30] [ 1.52035551e-30 8.77777662e-31 3.98371611e-30] [-1.52035551e-30 8.77777662e-31 -5.97557417e-30]] stress = [ 3.65813566e-10 3.65813566e-10 2.93712862e-10 9.63873590e-24 3.28618770e-24 -2.17609179e-25] energy per atom = -5.638094139014285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0