element(s): ['Ag', 'O', 'Ta'] AFLOW prototype label: AB3C_hR10_161_a_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5975303', '2.4837861', '0.75047619', '0.99885094', '0.74979817', '0.30434611', '0.19432858'] 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. 0.75047619] [0.66697388 0.77847818 0.08282429] [0. 0. 0.99885094]] spacegroup = 161 cell = [[5.5975, 0, 0], [-2.79875, 4.8475771976834, 0], [0, 0, 13.9031]] ========================================= Step Time Energy fmax BFGS: 0 12:14:13 -156.468730 2.515818 BFGS: 1 12:14:13 -158.107166 2.460060 BFGS: 2 12:14:13 -160.328895 2.328404 BFGS: 3 12:14:13 -162.492203 2.220199 BFGS: 4 12:14:13 -164.618286 3.485453 BFGS: 5 12:14:13 -166.538256 3.806844 BFGS: 6 12:14:13 -167.828038 2.970777 BFGS: 7 12:14:13 -168.628370 2.418276 BFGS: 8 12:14:13 -169.728802 2.758313 BFGS: 9 12:14:13 -170.887784 2.987545 BFGS: 10 12:14:13 -172.070531 3.126547 BFGS: 11 12:14:13 -173.245243 3.181990 BFGS: 12 12:14:13 -174.384527 3.157608 BFGS: 13 12:14:13 -175.466567 3.057744 BFGS: 14 12:14:13 -176.476076 2.888560 BFGS: 15 12:14:13 -177.404215 2.658392 BFGS: 16 12:14:13 -178.330776 2.519195 BFGS: 17 12:14:13 -180.056000 7.453985 BFGS: 18 12:14:13 -181.949582 15.795850 BFGS: 19 12:14:13 -183.510517 18.499938 BFGS: 20 12:14:13 -184.270055 19.228484 BFGS: 21 12:14:13 -184.985540 19.301376 BFGS: 22 12:14:13 -185.683329 18.872934 BFGS: 23 12:14:13 -186.360601 18.072892 BFGS: 24 12:14:13 -187.011743 17.018260 BFGS: 25 12:14:13 -187.632558 15.815862 BFGS: 26 12:14:13 -188.221578 14.557055 BFGS: 27 12:14:13 -188.779845 13.312068 BFGS: 28 12:14:13 -189.309917 12.128623 BFGS: 29 12:14:13 -189.814815 11.034983 BFGS: 30 12:14:13 -190.297253 10.045060 BFGS: 31 12:14:13 -190.759264 9.163380 BFGS: 32 12:14:13 -191.202089 8.388809 BFGS: 33 12:14:13 -191.626255 7.716969 BFGS: 34 12:14:13 -192.031723 7.141632 BFGS: 35 12:14:14 -192.418076 6.655482 BFGS: 36 12:14:14 -192.784718 6.250534 BFGS: 37 12:14:14 -193.131053 5.918416 BFGS: 38 12:14:14 -193.456649 5.650566 BFGS: 39 12:14:14 -193.761354 5.438445 BFGS: 40 12:14:14 -194.045362 5.273766 BFGS: 41 12:14:14 -194.309235 5.148718 BFGS: 42 12:14:14 -194.553878 5.056189 BFGS: 43 12:14:14 -194.780475 4.989970 BFGS: 44 12:14:14 -194.990416 4.944893 BFGS: 45 12:14:14 -195.185206 4.916907 BFGS: 46 12:14:14 -195.366384 4.903078 BFGS: 47 12:14:14 -195.535484 4.868634 BFGS: 48 12:14:14 -195.696122 4.611738 BFGS: 49 12:14:14 -195.853492 4.393847 BFGS: 50 12:14:14 -196.006990 4.214129 BFGS: 51 12:14:14 -196.156348 4.070618 BFGS: 52 12:14:14 -196.301518 3.960679 BFGS: 53 12:14:14 -196.442587 3.881275 BFGS: 54 12:14:14 -196.579715 3.829115 BFGS: 55 12:14:14 -196.713098 3.800695 BFGS: 56 12:14:14 -196.842944 3.792279 BFGS: 57 12:14:14 -196.969460 3.799841 BFGS: 58 12:14:14 -197.092839 3.818977 BFGS: 59 12:14:14 -197.213245 3.844819 BFGS: 60 12:14:14 -197.330805 3.872242 BFGS: 61 12:14:14 -197.445622 3.898982 BFGS: 62 12:14:14 -197.557790 3.924844 BFGS: 63 12:14:14 -197.667387 3.949727 BFGS: 64 12:14:14 -197.774482 3.973564 BFGS: 65 12:14:14 -197.879136 3.996311 BFGS: 66 12:14:14 -197.981405 4.017932 BFGS: 67 12:14:14 -198.081344 4.038393 BFGS: 68 12:14:14 -198.179002 4.057665 BFGS: 69 12:14:14 -198.274431 4.075716 BFGS: 70 12:14:14 -198.367679 4.092515 BFGS: 71 12:14:14 -198.458795 4.108032 BFGS: 72 12:14:14 -198.547827 4.122233 BFGS: 73 12:14:14 -198.634823 4.135081 BFGS: 74 12:14:15 -198.719831 4.146539 BFGS: 75 12:14:15 -198.802899 4.156568 BFGS: 76 12:14:15 -198.884076 4.165129 BFGS: 77 12:14:15 -198.963410 4.172184 BFGS: 78 12:14:15 -199.040952 4.177689 BFGS: 79 12:14:15 -199.116752 4.181602 BFGS: 80 12:14:15 -199.190860 4.183877 BFGS: 81 12:14:15 -199.263330 4.184470 BFGS: 82 12:14:15 -199.334214 4.183334 BFGS: 83 12:14:15 -199.403566 4.180420 BFGS: 84 12:14:15 -199.471444 4.175682 BFGS: 85 12:14:15 -199.537903 4.169069 BFGS: 86 12:14:15 -199.603003 4.160530 BFGS: 87 12:14:15 -199.666805 4.150012 BFGS: 88 12:14:15 -199.729372 4.137462 BFGS: 89 12:14:15 -199.790767 4.122823 BFGS: 90 12:14:15 -199.851060 4.106039 BFGS: 91 12:14:15 -199.910319 4.087051 BFGS: 92 12:14:15 -199.968617 4.065798 BFGS: 93 12:14:15 -200.026029 4.042217 BFGS: 94 12:14:15 -200.082634 4.016244 BFGS: 95 12:14:15 -200.138515 3.987811 BFGS: 96 12:14:15 -200.193757 3.956848 BFGS: 97 12:14:15 -200.248450 3.923280 BFGS: 98 12:14:16 -200.302690 3.887031 BFGS: 99 12:14:16 -200.356574 3.848019 BFGS: 100 12:14:16 -200.410208 3.806159 BFGS: 101 12:14:16 -200.463703 3.761358 BFGS: 102 12:14:16 -200.517174 3.713520 BFGS: 103 12:14:16 -200.570745 3.662538 BFGS: 104 12:14:16 -200.624547 3.608300 BFGS: 105 12:14:16 -200.678720 3.550683 BFGS: 106 12:14:16 -200.733413 3.489550 BFGS: 107 12:14:16 -200.788787 3.424752 BFGS: 108 12:14:16 -200.845013 3.356120 BFGS: 109 12:14:16 -200.902279 3.283463 BFGS: 110 12:14:16 -200.960790 3.206564 BFGS: 111 12:14:16 -201.020773 3.125170 BFGS: 112 12:14:16 -201.082481 3.038980 BFGS: 113 12:14:16 -201.146198 2.947636 BFGS: 114 12:14:16 -201.212253 2.850695 BFGS: 115 12:14:16 -201.281032 2.747592 BFGS: 116 12:14:16 -201.352999 2.637599 BFGS: 117 12:14:16 -201.428733 2.519729 BFGS: 118 12:14:16 -201.506690 2.396477 BFGS: 119 12:14:16 -201.580150 2.279763 BFGS: 120 12:14:16 -201.649976 2.170134 BFGS: 121 12:14:16 -201.716834 2.068016 BFGS: 122 12:14:16 -201.781200 1.973763 BFGS: 123 12:14:16 -201.843364 1.887654 BFGS: 124 12:14:16 -201.903443 1.809929 BFGS: 125 12:14:16 -201.961391 1.740829 BFGS: 126 12:14:16 -202.017005 1.680608 BFGS: 127 12:14:17 -202.069929 1.629620 BFGS: 128 12:14:17 -202.119645 1.588367 BFGS: 129 12:14:17 -202.165452 1.557698 BFGS: 130 12:14:17 -202.206417 1.539132 BFGS: 131 12:14:17 -202.241251 1.535909 BFGS: 132 12:14:17 -202.262913 1.551668 BFGS: 133 12:14:17 -202.275754 1.584676 BFGS: 134 12:14:17 -202.284531 1.634890 BFGS: 135 12:14:17 -202.291980 1.704802 BFGS: 136 12:14:17 -202.297651 1.770465 BFGS: 137 12:14:17 -202.301520 1.811111 BFGS: 138 12:14:17 -202.304073 1.820098 BFGS: 139 12:14:17 -202.306931 1.808640 BFGS: 140 12:14:17 -202.310675 1.773128 BFGS: 141 12:14:17 -202.314714 1.716485 BFGS: 142 12:14:18 -202.317007 1.676106 BFGS: 143 12:14:18 -202.317830 1.665128 BFGS: 144 12:14:18 -202.318181 1.664526 BFGS: 145 12:14:18 -202.318335 1.666261 BFGS: 146 12:14:18 -202.318394 1.667408 BFGS: 147 12:14:18 -202.318472 1.669586 BFGS: 148 12:14:18 -202.318505 1.669885 BFGS: 149 12:14:19 -202.318547 1.669274 BFGS: 150 12:14:19 -202.318572 1.668393 BFGS: 151 12:14:19 -202.318631 1.666638 BFGS: 152 12:14:19 -202.318761 1.663902 BFGS: 153 12:14:19 -202.319114 1.658925 BFGS: 154 12:14:20 -202.320022 1.650363 BFGS: 155 12:14:20 -202.322414 1.635119 BFGS: 156 12:14:20 -202.328651 1.607642 BFGS: 157 12:14:20 -202.344911 1.556527 BFGS: 158 12:14:21 -202.379260 1.480350 BFGS: 159 12:14:21 -202.428311 1.402381 BFGS: 160 12:14:21 -202.492416 1.323102 BFGS: 161 12:14:21 -202.569825 1.242773 BFGS: 162 12:14:21 -202.658398 1.161537 BFGS: 163 12:14:22 -202.756027 1.079489 BFGS: 164 12:14:22 -202.860643 1.016134 BFGS: 165 12:14:22 -202.960160 0.996423 BFGS: 166 12:14:22 -203.052361 0.969459 BFGS: 167 12:14:22 -203.138506 0.937102 BFGS: 168 12:14:22 -203.219320 0.900602 BFGS: 169 12:14:23 -203.295234 0.860837 BFGS: 170 12:14:23 -203.366506 0.818448 BFGS: 171 12:14:23 -203.433290 0.773914 BFGS: 172 12:14:24 -203.495675 0.727598 BFGS: 173 12:14:24 -203.553711 0.679781 BFGS: 174 12:14:24 -203.607419 0.630682 BFGS: 175 12:14:24 -203.611141 0.837488 BFGS: 176 12:14:24 -203.710555 0.227961 BFGS: 177 12:14:24 -203.727419 0.149617 BFGS: 178 12:14:24 -203.736677 0.042801 BFGS: 179 12:14:24 -203.737959 0.016271 BFGS: 180 12:14:24 -203.738067 0.004535 BFGS: 181 12:14:24 -203.738071 0.002138 BFGS: 182 12:14:24 -203.738072 0.000684 BFGS: 183 12:14:25 -203.738072 0.000109 BFGS: 184 12:14:25 -203.738072 0.000022 BFGS: 185 12:14:25 -203.738072 0.000002 BFGS: 186 12:14:25 -203.738072 0.000000 BFGS: 187 12:14:25 -203.738072 0.000000 Minimization converged after 187 steps. Maximum force component: 3.3059413632556093e-09 eV/Angstrom Maximum stress component: 1.1418675923297657e-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 = [[2.28590133e-17 4.57180266e-17 7.46411082e-01] [6.86642879e-17 1.37328576e-16 2.46411082e-01] [6.66666667e-01 3.33333333e-01 7.97444150e-02] [6.66666667e-01 3.33333333e-01 5.79744415e-01] [3.33333333e-01 6.66666667e-01 4.13077748e-01] [3.33333333e-01 6.66666667e-01 9.13077748e-01] [5.95561006e-01 6.98354958e-01 7.10465996e-02] [3.01645042e-01 8.97206049e-01 7.10465996e-02] [1.02793951e-01 4.04438994e-01 7.10465996e-02] [3.01645042e-01 4.04438994e-01 5.71046600e-01] [1.02793951e-01 6.98354958e-01 5.71046600e-01] [5.95561006e-01 8.97206049e-01 5.71046600e-01] [2.62227673e-01 3.16882911e-02 4.04379933e-01] [9.68311709e-01 2.30539382e-01 4.04379933e-01] [7.69460618e-01 7.37772327e-01 4.04379933e-01] [9.68311709e-01 7.37772327e-01 9.04379933e-01] [7.69460618e-01 3.16882911e-02 9.04379933e-01] [2.62227673e-01 2.30539382e-01 9.04379933e-01] [9.28894340e-01 3.65021624e-01 7.37713266e-01] [6.34978376e-01 5.63872715e-01 7.37713266e-01] [4.36127285e-01 7.11056602e-02 7.37713266e-01] [6.34978376e-01 7.11056602e-02 2.37713266e-01] [4.36127285e-01 3.65021624e-01 2.37713266e-01] [9.28894340e-01 5.63872715e-01 2.37713266e-01] [1.05266018e-19 2.10532036e-19 3.82491227e-02] [1.23787524e-17 1.83431631e-16 5.38249123e-01] [6.66666667e-01 3.33333333e-01 3.71582456e-01] [6.66666667e-01 3.33333333e-01 8.71582456e-01] [3.33333333e-01 6.66666667e-01 7.04915789e-01] [3.33333333e-01 6.66666667e-01 2.04915789e-01]] cellpar = Cell([[5.6223877221874075, -6.7931751678124e-18, -2.4257145737770515e-15], [-2.8111938610937037, 4.869130597340025, -4.853744691328391e-15], [-5.82406308828943e-15, -1.5922794365689248e-14, 11.662832439105065]]) forces = [[-1.65088440e-24 -4.51346830e-24 3.30594136e-09] [-1.65088538e-24 -4.51347001e-24 3.30594136e-09] [-1.65088538e-24 -4.51346830e-24 3.30594136e-09] [-1.65088575e-24 -4.51346915e-24 3.30594136e-09] [-1.65088440e-24 -4.51346830e-24 3.30594136e-09] [-1.65088538e-24 -4.51347001e-24 3.30594136e-09] [-4.22398540e-10 8.19815042e-10 -1.26838752e-09] [-4.98781383e-10 -7.75715387e-10 -1.26838752e-09] [ 9.21179923e-10 -4.40996550e-11 -1.26838752e-09] [-9.21179923e-10 -4.40996550e-11 -1.26838752e-09] [ 4.22398540e-10 8.19815042e-10 -1.26838752e-09] [ 4.98781383e-10 -7.75715387e-10 -1.26838752e-09] [-4.22398540e-10 8.19815042e-10 -1.26838752e-09] [-4.98781383e-10 -7.75715387e-10 -1.26838752e-09] [ 9.21179923e-10 -4.40996550e-11 -1.26838752e-09] [-9.21179923e-10 -4.40996550e-11 -1.26838752e-09] [ 4.22398540e-10 8.19815042e-10 -1.26838752e-09] [ 4.98781383e-10 -7.75715387e-10 -1.26838752e-09] [-4.22398540e-10 8.19815042e-10 -1.26838752e-09] [-4.98781383e-10 -7.75715387e-10 -1.26838752e-09] [ 9.21179923e-10 -4.40996550e-11 -1.26838752e-09] [-9.21179923e-10 -4.40996550e-11 -1.26838752e-09] [ 4.22398540e-10 8.19815042e-10 -1.26838752e-09] [ 4.98781383e-10 -7.75715387e-10 -1.26838752e-09] [-2.49295852e-25 -6.81566549e-25 4.99221197e-10] [-2.49297823e-25 -6.81563135e-25 4.99221197e-10] [-2.49296837e-25 -6.81566549e-25 4.99221197e-10] [-2.49296837e-25 -6.81564842e-25 4.99221197e-10] [-2.49295852e-25 -6.81566549e-25 4.99221197e-10] [-2.49297823e-25 -6.81563135e-25 4.99221197e-10]] stress = [ 1.14186759e-10 1.14186759e-10 -4.69417030e-11 -7.63740597e-25 -2.61541847e-25 -3.32605226e-26] energy per atom = -6.791269076629809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0