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 10:48:35 -156.468730 2.5158 BFGS: 1 10:48:35 -158.107166 2.4601 BFGS: 2 10:48:35 -160.328895 2.3284 BFGS: 3 10:48:35 -162.492203 2.2202 BFGS: 4 10:48:36 -164.618286 3.4855 BFGS: 5 10:48:36 -166.538256 3.8068 BFGS: 6 10:48:36 -167.828038 2.9708 BFGS: 7 10:48:36 -168.628370 2.4183 BFGS: 8 10:48:36 -169.728802 2.7583 BFGS: 9 10:48:36 -170.887784 2.9875 BFGS: 10 10:48:36 -172.070531 3.1265 BFGS: 11 10:48:36 -173.245243 3.1820 BFGS: 12 10:48:36 -174.384527 3.1576 BFGS: 13 10:48:36 -175.466567 3.0577 BFGS: 14 10:48:36 -176.476076 2.8886 BFGS: 15 10:48:36 -177.404215 2.6584 BFGS: 16 10:48:36 -178.330776 2.5192 BFGS: 17 10:48:36 -180.056000 7.4540 BFGS: 18 10:48:36 -181.949582 15.7958 BFGS: 19 10:48:36 -183.510517 18.4999 BFGS: 20 10:48:36 -184.270055 19.2285 BFGS: 21 10:48:36 -184.985540 19.3014 BFGS: 22 10:48:36 -185.683329 18.8729 BFGS: 23 10:48:36 -186.360601 18.0729 BFGS: 24 10:48:36 -187.011743 17.0183 BFGS: 25 10:48:36 -187.632558 15.8159 BFGS: 26 10:48:36 -188.221578 14.5571 BFGS: 27 10:48:36 -188.779845 13.3121 BFGS: 28 10:48:36 -189.309917 12.1286 BFGS: 29 10:48:36 -189.814815 11.0350 BFGS: 30 10:48:36 -190.297253 10.0451 BFGS: 31 10:48:36 -190.759264 9.1634 BFGS: 32 10:48:36 -191.202089 8.3888 BFGS: 33 10:48:36 -191.626255 7.7170 BFGS: 34 10:48:36 -192.031723 7.1416 BFGS: 35 10:48:36 -192.418076 6.6555 BFGS: 36 10:48:36 -192.784718 6.2505 BFGS: 37 10:48:36 -193.131053 5.9184 BFGS: 38 10:48:36 -193.456649 5.6506 BFGS: 39 10:48:36 -193.761354 5.4384 BFGS: 40 10:48:36 -194.045362 5.2738 BFGS: 41 10:48:36 -194.309235 5.1487 BFGS: 42 10:48:36 -194.553878 5.0562 BFGS: 43 10:48:36 -194.780475 4.9900 BFGS: 44 10:48:36 -194.990416 4.9449 BFGS: 45 10:48:37 -195.185206 4.9169 BFGS: 46 10:48:37 -195.366384 4.9031 BFGS: 47 10:48:37 -195.535484 4.8686 BFGS: 48 10:48:37 -195.696122 4.6117 BFGS: 49 10:48:37 -195.853492 4.3938 BFGS: 50 10:48:37 -196.006990 4.2141 BFGS: 51 10:48:37 -196.156348 4.0706 BFGS: 52 10:48:37 -196.301518 3.9607 BFGS: 53 10:48:37 -196.442587 3.8813 BFGS: 54 10:48:37 -196.579715 3.8291 BFGS: 55 10:48:37 -196.713098 3.8007 BFGS: 56 10:48:37 -196.842944 3.7923 BFGS: 57 10:48:37 -196.969460 3.7998 BFGS: 58 10:48:37 -197.092839 3.8190 BFGS: 59 10:48:37 -197.213245 3.8448 BFGS: 60 10:48:37 -197.330805 3.8722 BFGS: 61 10:48:37 -197.445622 3.8990 BFGS: 62 10:48:37 -197.557790 3.9248 BFGS: 63 10:48:37 -197.667387 3.9497 BFGS: 64 10:48:37 -197.774482 3.9736 BFGS: 65 10:48:38 -197.879136 3.9963 BFGS: 66 10:48:38 -197.981405 4.0179 BFGS: 67 10:48:38 -198.081344 4.0384 BFGS: 68 10:48:38 -198.179002 4.0577 BFGS: 69 10:48:38 -198.274431 4.0757 BFGS: 70 10:48:38 -198.367679 4.0925 BFGS: 71 10:48:38 -198.458795 4.1080 BFGS: 72 10:48:38 -198.547827 4.1222 BFGS: 73 10:48:38 -198.634823 4.1351 BFGS: 74 10:48:38 -198.719831 4.1465 BFGS: 75 10:48:38 -198.802899 4.1566 BFGS: 76 10:48:38 -198.884076 4.1651 BFGS: 77 10:48:39 -198.963410 4.1722 BFGS: 78 10:48:39 -199.040952 4.1777 BFGS: 79 10:48:39 -199.116752 4.1816 BFGS: 80 10:48:39 -199.190860 4.1839 BFGS: 81 10:48:39 -199.263330 4.1845 BFGS: 82 10:48:39 -199.334214 4.1833 BFGS: 83 10:48:39 -199.403566 4.1804 BFGS: 84 10:48:39 -199.471444 4.1757 BFGS: 85 10:48:40 -199.537903 4.1691 BFGS: 86 10:48:40 -199.603003 4.1605 BFGS: 87 10:48:40 -199.666805 4.1500 BFGS: 88 10:48:40 -199.729372 4.1375 BFGS: 89 10:48:40 -199.790767 4.1228 BFGS: 90 10:48:40 -199.851060 4.1060 BFGS: 91 10:48:40 -199.910319 4.0871 BFGS: 92 10:48:40 -199.968617 4.0658 BFGS: 93 10:48:40 -200.026029 4.0422 BFGS: 94 10:48:40 -200.082634 4.0162 BFGS: 95 10:48:41 -200.138515 3.9878 BFGS: 96 10:48:41 -200.193757 3.9568 BFGS: 97 10:48:41 -200.248450 3.9233 BFGS: 98 10:48:41 -200.302690 3.8870 BFGS: 99 10:48:41 -200.356574 3.8480 BFGS: 100 10:48:41 -200.410208 3.8062 BFGS: 101 10:48:41 -200.463703 3.7614 BFGS: 102 10:48:41 -200.517174 3.7135 BFGS: 103 10:48:41 -200.570745 3.6625 BFGS: 104 10:48:41 -200.624547 3.6083 BFGS: 105 10:48:42 -200.678720 3.5507 BFGS: 106 10:48:42 -200.733413 3.4896 BFGS: 107 10:48:42 -200.788787 3.4248 BFGS: 108 10:48:42 -200.845013 3.3561 BFGS: 109 10:48:42 -200.902279 3.2835 BFGS: 110 10:48:42 -200.960790 3.2066 BFGS: 111 10:48:42 -201.020773 3.1252 BFGS: 112 10:48:42 -201.082481 3.0390 BFGS: 113 10:48:42 -201.146198 2.9476 BFGS: 114 10:48:43 -201.212253 2.8507 BFGS: 115 10:48:43 -201.281032 2.7476 BFGS: 116 10:48:43 -201.352999 2.6376 BFGS: 117 10:48:43 -201.428733 2.5197 BFGS: 118 10:48:43 -201.506690 2.3965 BFGS: 119 10:48:43 -201.580150 2.2798 BFGS: 120 10:48:43 -201.649976 2.1701 BFGS: 121 10:48:43 -201.716834 2.0680 BFGS: 122 10:48:44 -201.781200 1.9738 BFGS: 123 10:48:44 -201.843364 1.8877 BFGS: 124 10:48:44 -201.903443 1.8099 BFGS: 125 10:48:44 -201.961391 1.7408 BFGS: 126 10:48:44 -202.017005 1.6806 BFGS: 127 10:48:44 -202.069929 1.6296 BFGS: 128 10:48:44 -202.119645 1.5884 BFGS: 129 10:48:44 -202.165452 1.5577 BFGS: 130 10:48:44 -202.206417 1.5391 BFGS: 131 10:48:45 -202.241251 1.5359 BFGS: 132 10:48:45 -202.262913 1.5517 BFGS: 133 10:48:45 -202.275754 1.5847 BFGS: 134 10:48:45 -202.284531 1.6349 BFGS: 135 10:48:45 -202.291980 1.7048 BFGS: 136 10:48:45 -202.297651 1.7705 BFGS: 137 10:48:45 -202.301520 1.8111 BFGS: 138 10:48:45 -202.304073 1.8201 BFGS: 139 10:48:46 -202.306931 1.8086 BFGS: 140 10:48:46 -202.310675 1.7731 BFGS: 141 10:48:46 -202.314714 1.7165 BFGS: 142 10:48:46 -202.317007 1.6761 BFGS: 143 10:48:46 -202.317830 1.6651 BFGS: 144 10:48:46 -202.318181 1.6645 BFGS: 145 10:48:46 -202.318335 1.6663 BFGS: 146 10:48:46 -202.318394 1.6674 BFGS: 147 10:48:46 -202.318472 1.6696 BFGS: 148 10:48:46 -202.318505 1.6699 BFGS: 149 10:48:46 -202.318547 1.6693 BFGS: 150 10:48:46 -202.318572 1.6684 BFGS: 151 10:48:46 -202.318631 1.6666 BFGS: 152 10:48:46 -202.318761 1.6639 BFGS: 153 10:48:46 -202.319114 1.6589 BFGS: 154 10:48:46 -202.320022 1.6504 BFGS: 155 10:48:46 -202.322414 1.6351 BFGS: 156 10:48:46 -202.328651 1.6076 BFGS: 157 10:48:46 -202.344911 1.5565 BFGS: 158 10:48:46 -202.379260 1.4804 BFGS: 159 10:48:46 -202.428311 1.4024 BFGS: 160 10:48:47 -202.492416 1.3231 BFGS: 161 10:48:47 -202.569825 1.2428 BFGS: 162 10:48:47 -202.658398 1.1615 BFGS: 163 10:48:47 -202.756027 1.0795 BFGS: 164 10:48:47 -202.860643 1.0161 BFGS: 165 10:48:47 -202.960160 0.9964 BFGS: 166 10:48:47 -203.052361 0.9695 BFGS: 167 10:48:47 -203.138506 0.9371 BFGS: 168 10:48:47 -203.219320 0.9006 BFGS: 169 10:48:47 -203.295234 0.8608 BFGS: 170 10:48:47 -203.366506 0.8184 BFGS: 171 10:48:47 -203.433290 0.7739 BFGS: 172 10:48:47 -203.495675 0.7276 BFGS: 173 10:48:47 -203.553711 0.6798 BFGS: 174 10:48:47 -203.607419 0.6307 BFGS: 175 10:48:47 -203.611141 0.8375 BFGS: 176 10:48:47 -203.710555 0.2280 BFGS: 177 10:48:47 -203.727419 0.1496 BFGS: 178 10:48:48 -203.736677 0.0428 BFGS: 179 10:48:48 -203.737959 0.0163 BFGS: 180 10:48:48 -203.738067 0.0045 BFGS: 181 10:48:48 -203.738071 0.0021 BFGS: 182 10:48:48 -203.738072 0.0007 BFGS: 183 10:48:48 -203.738072 0.0001 BFGS: 184 10:48:48 -203.738072 0.0000 BFGS: 185 10:48:48 -203.738072 0.0000 BFGS: 186 10:48:48 -203.738072 0.0000 BFGS: 187 10:48:48 -203.738072 0.0000 Minimization converged after 187 steps. Maximum force component: 3.305908856850634e-09 eV/Angstrom Maximum stress component: 1.1419214335059731e-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 7.97444151e-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 7.10465997e-02] [3.01645042e-01 8.97206049e-01 7.10465997e-02] [1.02793951e-01 4.04438994e-01 7.10465997e-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 3.82491228e-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([[5.622387722187416, -1.3426602059547214e-17, -2.4257145737707355e-15], [-2.811193861093708, 4.86913059734002, -4.853744691315757e-15], [-5.824063088274364e-15, -1.592279436564571e-14, 11.662832439105065]]) forces = [[-1.65086964e-24 -4.51342392e-24 3.30590886e-09] [-1.65087063e-24 -4.51342392e-24 3.30590886e-09] [-1.65087260e-24 -4.51342307e-24 3.30590886e-09] [-1.65087112e-24 -4.51342392e-24 3.30590886e-09] [-1.65087063e-24 -4.51342392e-24 3.30590886e-09] [-1.65087013e-24 -4.51342392e-24 3.30590886e-09] [-4.22502356e-10 8.19802813e-10 -1.26849255e-09] [-4.98718884e-10 -7.75799180e-10 -1.26849255e-09] [ 9.21221240e-10 -4.40036333e-11 -1.26849255e-09] [-9.21221240e-10 -4.40036333e-11 -1.26849255e-09] [ 4.22502356e-10 8.19802813e-10 -1.26849255e-09] [ 4.98718884e-10 -7.75799180e-10 -1.26849255e-09] [-4.22502356e-10 8.19802813e-10 -1.26849255e-09] [-4.98718884e-10 -7.75799180e-10 -1.26849255e-09] [ 9.21221240e-10 -4.40036333e-11 -1.26849255e-09] [-9.21221240e-10 -4.40036333e-11 -1.26849255e-09] [ 4.22502356e-10 8.19802813e-10 -1.26849255e-09] [ 4.98718884e-10 -7.75799180e-10 -1.26849255e-09] [-4.22502356e-10 8.19802813e-10 -1.26849255e-09] [-4.98718884e-10 -7.75799180e-10 -1.26849255e-09] [ 9.21221240e-10 -4.40036333e-11 -1.26849255e-09] [-9.21221240e-10 -4.40036333e-11 -1.26849255e-09] [ 4.22502356e-10 8.19802813e-10 -1.26849255e-09] [ 4.98718884e-10 -7.75799180e-10 -1.26849255e-09] [-2.49461546e-25 -6.82041109e-25 4.99568794e-10] [-2.49463517e-25 -6.82047938e-25 4.99568794e-10] [-2.49460560e-25 -6.82042816e-25 4.99568794e-10] [-2.49455632e-25 -6.82047938e-25 4.99568794e-10] [-2.49465488e-25 -6.82041109e-25 4.99568794e-10] [-2.49459575e-25 -6.82044524e-25 4.99568794e-10]] stress = [ 1.14192143e-10 1.14192143e-10 -4.69499055e-11 -7.63893942e-25 -2.61594824e-25 8.39220986e-27] energy per atom = -6.7912690766298125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0