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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== 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 16:28:39 -156.468730 2.515818 BFGS: 1 16:28:40 -158.107166 2.460060 BFGS: 2 16:28:40 -160.328895 2.328404 BFGS: 3 16:28:40 -162.492203 2.220199 BFGS: 4 16:28:40 -164.618286 3.485453 BFGS: 5 16:28:40 -166.538256 3.806844 BFGS: 6 16:28:40 -167.828038 2.970777 BFGS: 7 16:28:40 -168.628370 2.418276 BFGS: 8 16:28:40 -169.728802 2.758313 BFGS: 9 16:28:40 -170.887784 2.987545 BFGS: 10 16:28:41 -172.070531 3.126547 BFGS: 11 16:28:41 -173.245243 3.181990 BFGS: 12 16:28:41 -174.384527 3.157608 BFGS: 13 16:28:41 -175.466566 3.057744 BFGS: 14 16:28:41 -176.476076 2.888560 BFGS: 15 16:28:41 -177.404214 2.658392 BFGS: 16 16:28:41 -178.330775 2.519195 BFGS: 17 16:28:41 -180.055998 7.453976 BFGS: 18 16:28:41 -181.949580 15.795841 BFGS: 19 16:28:41 -183.510516 18.499937 BFGS: 20 16:28:41 -184.270055 19.228484 BFGS: 21 16:28:41 -184.985540 19.301374 BFGS: 22 16:28:41 -185.683330 18.872931 BFGS: 23 16:28:41 -186.360602 18.072887 BFGS: 24 16:28:41 -187.011745 17.018254 BFGS: 25 16:28:41 -187.632559 15.815854 BFGS: 26 16:28:42 -188.221580 14.557045 BFGS: 27 16:28:42 -188.779847 13.312056 BFGS: 28 16:28:42 -189.309920 12.128610 BFGS: 29 16:28:42 -189.814818 11.034969 BFGS: 30 16:28:42 -190.297256 10.045046 BFGS: 31 16:28:42 -190.759267 9.163366 BFGS: 32 16:28:42 -191.202093 8.388794 BFGS: 33 16:28:42 -191.626259 7.716954 BFGS: 34 16:28:42 -192.031726 7.141618 BFGS: 35 16:28:42 -192.418080 6.655468 BFGS: 36 16:28:42 -192.784721 6.250521 BFGS: 37 16:28:42 -193.131057 5.918402 BFGS: 38 16:28:42 -193.456653 5.650553 BFGS: 39 16:28:42 -193.761358 5.438433 BFGS: 40 16:28:42 -194.045366 5.273754 BFGS: 41 16:28:42 -194.309239 5.148707 BFGS: 42 16:28:42 -194.553881 5.056178 BFGS: 43 16:28:42 -194.780479 4.989959 BFGS: 44 16:28:43 -194.990420 4.944883 BFGS: 45 16:28:43 -195.185209 4.916898 BFGS: 46 16:28:43 -195.366388 4.903069 BFGS: 47 16:28:43 -195.535488 4.868626 BFGS: 48 16:28:43 -195.696125 4.611732 BFGS: 49 16:28:43 -195.853495 4.393841 BFGS: 50 16:28:43 -196.006994 4.214123 BFGS: 51 16:28:43 -196.156351 4.070614 BFGS: 52 16:28:43 -196.301521 3.960675 BFGS: 53 16:28:43 -196.442590 3.881272 BFGS: 54 16:28:43 -196.579718 3.829112 BFGS: 55 16:28:43 -196.713101 3.800693 BFGS: 56 16:28:43 -196.842947 3.792278 BFGS: 57 16:28:44 -196.969464 3.799839 BFGS: 58 16:28:44 -197.092842 3.818976 BFGS: 59 16:28:44 -197.213248 3.844819 BFGS: 60 16:28:44 -197.330809 3.872241 BFGS: 61 16:28:44 -197.445625 3.898981 BFGS: 62 16:28:44 -197.557793 3.924844 BFGS: 63 16:28:44 -197.667390 3.949726 BFGS: 64 16:28:44 -197.774486 3.973563 BFGS: 65 16:28:44 -197.879140 3.996310 BFGS: 66 16:28:44 -197.981409 4.017931 BFGS: 67 16:28:44 -198.081347 4.038392 BFGS: 68 16:28:45 -198.179005 4.057664 BFGS: 69 16:28:45 -198.274434 4.075715 BFGS: 70 16:28:45 -198.367683 4.092514 BFGS: 71 16:28:45 -198.458799 4.108031 BFGS: 72 16:28:45 -198.547831 4.122232 BFGS: 73 16:28:45 -198.634827 4.135079 BFGS: 74 16:28:45 -198.719834 4.146537 BFGS: 75 16:28:45 -198.802903 4.156567 BFGS: 76 16:28:46 -198.884079 4.165128 BFGS: 77 16:28:46 -198.963414 4.172182 BFGS: 78 16:28:46 -199.040956 4.177687 BFGS: 79 16:28:46 -199.116756 4.181600 BFGS: 80 16:28:46 -199.190864 4.183876 BFGS: 81 16:28:46 -199.263334 4.184469 BFGS: 82 16:28:46 -199.334218 4.183332 BFGS: 83 16:28:46 -199.403571 4.180418 BFGS: 84 16:28:46 -199.471448 4.175680 BFGS: 85 16:28:46 -199.537908 4.169067 BFGS: 86 16:28:47 -199.603008 4.160528 BFGS: 87 16:28:47 -199.666810 4.150010 BFGS: 88 16:28:47 -199.729376 4.137460 BFGS: 89 16:28:47 -199.790772 4.122821 BFGS: 90 16:28:47 -199.851065 4.106037 BFGS: 91 16:28:47 -199.910324 4.087049 BFGS: 92 16:28:47 -199.968622 4.065796 BFGS: 93 16:28:47 -200.026034 4.042215 BFGS: 94 16:28:48 -200.082639 4.016242 BFGS: 95 16:28:48 -200.138520 3.987809 BFGS: 96 16:28:48 -200.193762 3.956845 BFGS: 97 16:28:48 -200.248455 3.923278 BFGS: 98 16:28:49 -200.302695 3.887029 BFGS: 99 16:28:49 -200.356579 3.848017 BFGS: 100 16:28:49 -200.410214 3.806156 BFGS: 101 16:28:49 -200.463708 3.761356 BFGS: 102 16:28:49 -200.517179 3.713517 BFGS: 103 16:28:49 -200.570750 3.662535 BFGS: 104 16:28:49 -200.624553 3.608298 BFGS: 105 16:28:49 -200.678726 3.550680 BFGS: 106 16:28:49 -200.733419 3.489547 BFGS: 107 16:28:49 -200.788792 3.424749 BFGS: 108 16:28:49 -200.845018 3.356117 BFGS: 109 16:28:50 -200.902284 3.283460 BFGS: 110 16:28:50 -200.960796 3.206561 BFGS: 111 16:28:50 -201.020779 3.125166 BFGS: 112 16:28:50 -201.082486 3.038977 BFGS: 113 16:28:50 -201.146203 2.947632 BFGS: 114 16:28:51 -201.212258 2.850691 BFGS: 115 16:28:51 -201.281037 2.747588 BFGS: 116 16:28:51 -201.353005 2.637595 BFGS: 117 16:28:51 -201.428738 2.519725 BFGS: 118 16:28:51 -201.506695 2.396473 BFGS: 119 16:28:51 -201.580155 2.279758 BFGS: 120 16:28:51 -201.649981 2.170129 BFGS: 121 16:28:51 -201.716840 2.068012 BFGS: 122 16:28:51 -201.781205 1.973758 BFGS: 123 16:28:52 -201.843369 1.887649 BFGS: 124 16:28:52 -201.903448 1.809924 BFGS: 125 16:28:52 -201.961395 1.740825 BFGS: 126 16:28:52 -202.017010 1.680604 BFGS: 127 16:28:52 -202.069934 1.629616 BFGS: 128 16:28:53 -202.119650 1.588364 BFGS: 129 16:28:53 -202.165457 1.557694 BFGS: 130 16:28:53 -202.206422 1.539128 BFGS: 131 16:28:54 -202.241256 1.535907 BFGS: 132 16:28:54 -202.262918 1.551665 BFGS: 133 16:28:54 -202.275759 1.584674 BFGS: 134 16:28:54 -202.284535 1.634889 BFGS: 135 16:28:54 -202.291984 1.704801 BFGS: 136 16:28:54 -202.297655 1.770464 BFGS: 137 16:28:55 -202.301524 1.811109 BFGS: 138 16:28:55 -202.304077 1.820095 BFGS: 139 16:28:55 -202.306936 1.808637 BFGS: 140 16:28:55 -202.310679 1.773123 BFGS: 141 16:28:55 -202.314718 1.716480 BFGS: 142 16:28:55 -202.317011 1.676102 BFGS: 143 16:28:55 -202.317835 1.665125 BFGS: 144 16:28:56 -202.318186 1.664523 BFGS: 145 16:28:56 -202.318339 1.666258 BFGS: 146 16:28:56 -202.318398 1.667404 BFGS: 147 16:28:56 -202.318477 1.669583 BFGS: 148 16:28:57 -202.318509 1.669881 BFGS: 149 16:28:57 -202.318551 1.669271 BFGS: 150 16:28:57 -202.318576 1.668390 BFGS: 151 16:28:57 -202.318635 1.666635 BFGS: 152 16:28:57 -202.318765 1.663899 BFGS: 153 16:28:57 -202.319118 1.658923 BFGS: 154 16:28:57 -202.320026 1.650363 BFGS: 155 16:28:57 -202.322416 1.635122 BFGS: 156 16:28:58 -202.328651 1.607651 BFGS: 157 16:28:58 -202.344904 1.556547 BFGS: 158 16:28:58 -202.379248 1.480369 BFGS: 159 16:28:58 -202.428292 1.402399 BFGS: 160 16:28:58 -202.492392 1.323118 BFGS: 161 16:28:58 -202.569795 1.242789 BFGS: 162 16:28:58 -202.658365 1.161553 BFGS: 163 16:28:58 -202.755990 1.079505 BFGS: 164 16:28:58 -202.860605 1.016152 BFGS: 165 16:28:58 -202.960124 0.996443 BFGS: 166 16:28:59 -203.052327 0.969481 BFGS: 167 16:28:59 -203.138474 0.937126 BFGS: 168 16:28:59 -203.219290 0.900627 BFGS: 169 16:28:59 -203.295205 0.860863 BFGS: 170 16:28:59 -203.366478 0.818475 BFGS: 171 16:28:59 -203.433263 0.773941 BFGS: 172 16:28:59 -203.495651 0.727625 BFGS: 173 16:28:59 -203.553688 0.679808 BFGS: 174 16:28:59 -203.607397 0.630709 BFGS: 175 16:29:00 -203.611168 0.836873 BFGS: 176 16:29:00 -203.710557 0.228190 BFGS: 177 16:29:00 -203.727419 0.149553 BFGS: 178 16:29:00 -203.736678 0.042773 BFGS: 179 16:29:00 -203.737959 0.016330 BFGS: 180 16:29:00 -203.738067 0.004537 BFGS: 181 16:29:00 -203.738071 0.002138 BFGS: 182 16:29:00 -203.738072 0.000684 BFGS: 183 16:29:01 -203.738072 0.000109 BFGS: 184 16:29:01 -203.738072 0.000022 BFGS: 185 16:29:01 -203.738072 0.000002 BFGS: 186 16:29:01 -203.738072 0.000000 BFGS: 187 16:29:01 -203.738072 0.000000 Minimization converged after 187 steps. Maximum force component: 3.300223053170904e-09 eV/Angstrom Maximum stress component: 1.13407667703214e-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 7.46411081e-01] [6.86642879e-17 1.37328576e-16 2.46411081e-01] [6.66666667e-01 3.33333333e-01 7.97444146e-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 7.10465993e-02] [3.01645042e-01 8.97206049e-01 7.10465993e-02] [1.02793951e-01 4.04438994e-01 7.10465993e-02] [3.01645042e-01 4.04438994e-01 5.71046599e-01] [1.02793951e-01 6.98354958e-01 5.71046599e-01] [5.95561006e-01 8.97206049e-01 5.71046599e-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 3.82491223e-02] [1.23787524e-17 1.83431631e-16 5.38249122e-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([[5.622387722187074, 1.5672110480185333e-17, -2.4257136122617907e-15], [-2.811193861093537, 4.869130597339727, -4.853742767402171e-15], [-5.824060465075117e-15, -1.592278679801633e-14, 11.66283243910578]]) forces = [[-1.64803057e-24 -4.50565918e-24 3.30022305e-09] [-1.64803007e-24 -4.50565918e-24 3.30022305e-09] [-1.64803106e-24 -4.50565918e-24 3.30022305e-09] [-1.64803020e-24 -4.50565918e-24 3.30022305e-09] [-1.64803106e-24 -4.50565918e-24 3.30022305e-09] [-1.64803007e-24 -4.50565918e-24 3.30022305e-09] [-4.07700874e-10 8.21983386e-10 -1.25308287e-09] [-5.08008056e-10 -7.64071007e-10 -1.25308287e-09] [ 9.15708931e-10 -5.79123784e-11 -1.25308287e-09] [-9.15708931e-10 -5.79123784e-11 -1.25308287e-09] [ 4.07700874e-10 8.21983386e-10 -1.25308287e-09] [ 5.08008056e-10 -7.64071007e-10 -1.25308287e-09] [-4.07700874e-10 8.21983386e-10 -1.25308287e-09] [-5.08008056e-10 -7.64071007e-10 -1.25308287e-09] [ 9.15708931e-10 -5.79123784e-11 -1.25308287e-09] [-9.15708931e-10 -5.79123784e-11 -1.25308287e-09] [ 4.07700874e-10 8.21983386e-10 -1.25308287e-09] [ 5.08008056e-10 -7.64071007e-10 -1.25308287e-09] [-4.07700874e-10 8.21983386e-10 -1.25308287e-09] [-5.08008056e-10 -7.64071007e-10 -1.25308287e-09] [ 9.15708931e-10 -5.79123784e-11 -1.25308287e-09] [-9.15708931e-10 -5.79123784e-11 -1.25308287e-09] [ 4.07700874e-10 8.21983386e-10 -1.25308287e-09] [ 5.08008056e-10 -7.64071007e-10 -1.25308287e-09] [-2.29223419e-25 -6.26689173e-25 4.59025854e-10] [-2.29223419e-25 -6.26689173e-25 4.59025854e-10] [-2.29223419e-25 -6.26689173e-25 4.59025854e-10] [-2.29223419e-25 -6.26689173e-25 4.59025854e-10] [-2.29223419e-25 -6.26689173e-25 4.59025854e-10] [-2.29223419e-25 -6.26689173e-25 4.59025854e-10]] stress = [ 1.13407668e-10 1.13407668e-10 -4.56184624e-11 -7.38880328e-25 -2.52950807e-25 -3.55434567e-26] energy per atom = -6.791269076629816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0