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 10:49:22 -156.468730 2.5158 BFGS: 1 10:49:22 -158.107166 2.4601 BFGS: 2 10:49:22 -160.328895 2.3284 BFGS: 3 10:49:22 -162.492203 2.2202 BFGS: 4 10:49:22 -164.618286 3.4855 BFGS: 5 10:49:22 -166.538256 3.8068 BFGS: 6 10:49:23 -167.828038 2.9708 BFGS: 7 10:49:23 -168.628370 2.4183 BFGS: 8 10:49:23 -169.728802 2.7583 BFGS: 9 10:49:24 -170.887784 2.9875 BFGS: 10 10:49:24 -172.070531 3.1265 BFGS: 11 10:49:24 -173.245243 3.1820 BFGS: 12 10:49:24 -174.384527 3.1576 BFGS: 13 10:49:24 -175.466566 3.0577 BFGS: 14 10:49:24 -176.476076 2.8886 BFGS: 15 10:49:25 -177.404214 2.6584 BFGS: 16 10:49:25 -178.330775 2.5192 BFGS: 17 10:49:25 -180.055998 7.4540 BFGS: 18 10:49:25 -181.949580 15.7958 BFGS: 19 10:49:25 -183.510516 18.4999 BFGS: 20 10:49:25 -184.270055 19.2285 BFGS: 21 10:49:25 -184.985540 19.3014 BFGS: 22 10:49:25 -185.683330 18.8729 BFGS: 23 10:49:25 -186.360602 18.0729 BFGS: 24 10:49:25 -187.011745 17.0183 BFGS: 25 10:49:25 -187.632559 15.8159 BFGS: 26 10:49:25 -188.221580 14.5570 BFGS: 27 10:49:25 -188.779847 13.3121 BFGS: 28 10:49:25 -189.309920 12.1286 BFGS: 29 10:49:25 -189.814818 11.0350 BFGS: 30 10:49:25 -190.297256 10.0450 BFGS: 31 10:49:25 -190.759267 9.1634 BFGS: 32 10:49:25 -191.202093 8.3888 BFGS: 33 10:49:26 -191.626259 7.7170 BFGS: 34 10:49:26 -192.031726 7.1416 BFGS: 35 10:49:26 -192.418080 6.6555 BFGS: 36 10:49:26 -192.784721 6.2505 BFGS: 37 10:49:26 -193.131057 5.9184 BFGS: 38 10:49:26 -193.456653 5.6506 BFGS: 39 10:49:26 -193.761358 5.4384 BFGS: 40 10:49:26 -194.045366 5.2738 BFGS: 41 10:49:27 -194.309239 5.1487 BFGS: 42 10:49:27 -194.553881 5.0562 BFGS: 43 10:49:27 -194.780479 4.9900 BFGS: 44 10:49:27 -194.990420 4.9449 BFGS: 45 10:49:27 -195.185209 4.9169 BFGS: 46 10:49:27 -195.366388 4.9031 BFGS: 47 10:49:27 -195.535488 4.8686 BFGS: 48 10:49:27 -195.696125 4.6117 BFGS: 49 10:49:27 -195.853495 4.3938 BFGS: 50 10:49:27 -196.006994 4.2141 BFGS: 51 10:49:27 -196.156351 4.0706 BFGS: 52 10:49:28 -196.301521 3.9607 BFGS: 53 10:49:28 -196.442590 3.8813 BFGS: 54 10:49:28 -196.579718 3.8291 BFGS: 55 10:49:28 -196.713101 3.8007 BFGS: 56 10:49:28 -196.842947 3.7923 BFGS: 57 10:49:28 -196.969464 3.7998 BFGS: 58 10:49:28 -197.092842 3.8190 BFGS: 59 10:49:28 -197.213248 3.8448 BFGS: 60 10:49:28 -197.330809 3.8722 BFGS: 61 10:49:28 -197.445625 3.8990 BFGS: 62 10:49:29 -197.557793 3.9248 BFGS: 63 10:49:29 -197.667390 3.9497 BFGS: 64 10:49:29 -197.774486 3.9736 BFGS: 65 10:49:29 -197.879140 3.9963 BFGS: 66 10:49:29 -197.981409 4.0179 BFGS: 67 10:49:29 -198.081347 4.0384 BFGS: 68 10:49:29 -198.179005 4.0577 BFGS: 69 10:49:29 -198.274434 4.0757 BFGS: 70 10:49:29 -198.367683 4.0925 BFGS: 71 10:49:29 -198.458799 4.1080 BFGS: 72 10:49:30 -198.547831 4.1222 BFGS: 73 10:49:30 -198.634827 4.1351 BFGS: 74 10:49:30 -198.719834 4.1465 BFGS: 75 10:49:30 -198.802903 4.1566 BFGS: 76 10:49:30 -198.884079 4.1651 BFGS: 77 10:49:30 -198.963414 4.1722 BFGS: 78 10:49:30 -199.040956 4.1777 BFGS: 79 10:49:31 -199.116756 4.1816 BFGS: 80 10:49:31 -199.190864 4.1839 BFGS: 81 10:49:31 -199.263334 4.1845 BFGS: 82 10:49:31 -199.334218 4.1833 BFGS: 83 10:49:31 -199.403571 4.1804 BFGS: 84 10:49:31 -199.471448 4.1757 BFGS: 85 10:49:31 -199.537908 4.1691 BFGS: 86 10:49:31 -199.603008 4.1605 BFGS: 87 10:49:31 -199.666810 4.1500 BFGS: 88 10:49:32 -199.729376 4.1375 BFGS: 89 10:49:32 -199.790772 4.1228 BFGS: 90 10:49:32 -199.851065 4.1060 BFGS: 91 10:49:32 -199.910324 4.0870 BFGS: 92 10:49:32 -199.968622 4.0658 BFGS: 93 10:49:32 -200.026034 4.0422 BFGS: 94 10:49:32 -200.082639 4.0162 BFGS: 95 10:49:33 -200.138520 3.9878 BFGS: 96 10:49:33 -200.193762 3.9568 BFGS: 97 10:49:33 -200.248455 3.9233 BFGS: 98 10:49:33 -200.302695 3.8870 BFGS: 99 10:49:33 -200.356579 3.8480 BFGS: 100 10:49:33 -200.410214 3.8062 BFGS: 101 10:49:33 -200.463708 3.7614 BFGS: 102 10:49:33 -200.517179 3.7135 BFGS: 103 10:49:33 -200.570750 3.6625 BFGS: 104 10:49:33 -200.624553 3.6083 BFGS: 105 10:49:33 -200.678726 3.5507 BFGS: 106 10:49:34 -200.733419 3.4895 BFGS: 107 10:49:34 -200.788792 3.4247 BFGS: 108 10:49:34 -200.845018 3.3561 BFGS: 109 10:49:34 -200.902284 3.2835 BFGS: 110 10:49:34 -200.960796 3.2066 BFGS: 111 10:49:34 -201.020779 3.1252 BFGS: 112 10:49:34 -201.082486 3.0390 BFGS: 113 10:49:34 -201.146203 2.9476 BFGS: 114 10:49:34 -201.212258 2.8507 BFGS: 115 10:49:35 -201.281037 2.7476 BFGS: 116 10:49:35 -201.353005 2.6376 BFGS: 117 10:49:35 -201.428738 2.5197 BFGS: 118 10:49:35 -201.506695 2.3965 BFGS: 119 10:49:35 -201.580155 2.2798 BFGS: 120 10:49:35 -201.649981 2.1701 BFGS: 121 10:49:35 -201.716840 2.0680 BFGS: 122 10:49:35 -201.781205 1.9738 BFGS: 123 10:49:35 -201.843369 1.8876 BFGS: 124 10:49:35 -201.903448 1.8099 BFGS: 125 10:49:35 -201.961395 1.7408 BFGS: 126 10:49:35 -202.017010 1.6806 BFGS: 127 10:49:35 -202.069934 1.6296 BFGS: 128 10:49:35 -202.119650 1.5884 BFGS: 129 10:49:35 -202.165457 1.5577 BFGS: 130 10:49:35 -202.206422 1.5391 BFGS: 131 10:49:35 -202.241256 1.5359 BFGS: 132 10:49:35 -202.262918 1.5517 BFGS: 133 10:49:35 -202.275759 1.5847 BFGS: 134 10:49:35 -202.284535 1.6349 BFGS: 135 10:49:35 -202.291984 1.7048 BFGS: 136 10:49:35 -202.297655 1.7705 BFGS: 137 10:49:35 -202.301524 1.8111 BFGS: 138 10:49:35 -202.304077 1.8201 BFGS: 139 10:49:35 -202.306936 1.8086 BFGS: 140 10:49:36 -202.310679 1.7731 BFGS: 141 10:49:36 -202.314718 1.7165 BFGS: 142 10:49:36 -202.317011 1.6761 BFGS: 143 10:49:36 -202.317835 1.6651 BFGS: 144 10:49:36 -202.318186 1.6645 BFGS: 145 10:49:36 -202.318339 1.6663 BFGS: 146 10:49:36 -202.318398 1.6674 BFGS: 147 10:49:36 -202.318477 1.6696 BFGS: 148 10:49:36 -202.318509 1.6699 BFGS: 149 10:49:37 -202.318551 1.6693 BFGS: 150 10:49:37 -202.318576 1.6684 BFGS: 151 10:49:37 -202.318635 1.6666 BFGS: 152 10:49:37 -202.318765 1.6639 BFGS: 153 10:49:37 -202.319118 1.6589 BFGS: 154 10:49:37 -202.320026 1.6504 BFGS: 155 10:49:37 -202.322416 1.6351 BFGS: 156 10:49:37 -202.328651 1.6077 BFGS: 157 10:49:37 -202.344904 1.5565 BFGS: 158 10:49:37 -202.379248 1.4804 BFGS: 159 10:49:37 -202.428292 1.4024 BFGS: 160 10:49:37 -202.492392 1.3231 BFGS: 161 10:49:38 -202.569795 1.2428 BFGS: 162 10:49:38 -202.658365 1.1616 BFGS: 163 10:49:38 -202.755990 1.0795 BFGS: 164 10:49:38 -202.860605 1.0162 BFGS: 165 10:49:38 -202.960124 0.9964 BFGS: 166 10:49:38 -203.052327 0.9695 BFGS: 167 10:49:38 -203.138474 0.9371 BFGS: 168 10:49:38 -203.219290 0.9006 BFGS: 169 10:49:38 -203.295205 0.8609 BFGS: 170 10:49:38 -203.366478 0.8185 BFGS: 171 10:49:38 -203.433263 0.7739 BFGS: 172 10:49:38 -203.495651 0.7276 BFGS: 173 10:49:38 -203.553688 0.6798 BFGS: 174 10:49:38 -203.607397 0.6307 BFGS: 175 10:49:39 -203.611168 0.8369 BFGS: 176 10:49:39 -203.710557 0.2282 BFGS: 177 10:49:39 -203.727419 0.1496 BFGS: 178 10:49:39 -203.736678 0.0428 BFGS: 179 10:49:39 -203.737959 0.0163 BFGS: 180 10:49:39 -203.738067 0.0045 BFGS: 181 10:49:39 -203.738071 0.0021 BFGS: 182 10:49:39 -203.738072 0.0007 BFGS: 183 10:49:39 -203.738072 0.0001 BFGS: 184 10:49:39 -203.738072 0.0000 BFGS: 185 10:49:39 -203.738072 0.0000 BFGS: 186 10:49:39 -203.738072 0.0000 BFGS: 187 10:49:39 -203.738072 0.0000 Minimization converged after 187 steps. Maximum force component: 3.300201940429719e-09 eV/Angstrom Maximum stress component: 1.1340338514121163e-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 7.97444148e-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 7.10465994e-02] [3.01645042e-01 8.97206049e-01 7.10465994e-02] [1.02793951e-01 4.04438994e-01 7.10465994e-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 3.82491225e-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([[5.622387722187069, 1.339964537240295e-17, -2.425713612262129e-15], [-2.8111938610935345, 4.869130597339728, -4.8537427674028515e-15], [-5.82406046507396e-15, -1.5922786798013042e-14, 11.662832439105776]]) forces = [[-1.64802052e-24 -4.50563036e-24 3.30020194e-09] [-1.64802052e-24 -4.50562865e-24 3.30020194e-09] [-1.64802027e-24 -4.50563036e-24 3.30020194e-09] [-1.64802052e-24 -4.50562865e-24 3.30020194e-09] [-1.64802052e-24 -4.50563036e-24 3.30020194e-09] [-1.64802052e-24 -4.50562865e-24 3.30020194e-09] [-4.07628185e-10 8.21998200e-10 -1.25301795e-09] [-5.08057230e-10 -7.64015464e-10 -1.25301795e-09] [ 9.15685416e-10 -5.79827362e-11 -1.25301795e-09] [-9.15685416e-10 -5.79827362e-11 -1.25301795e-09] [ 4.07628185e-10 8.21998200e-10 -1.25301795e-09] [ 5.08057230e-10 -7.64015464e-10 -1.25301795e-09] [-4.07628185e-10 8.21998200e-10 -1.25301795e-09] [-5.08057230e-10 -7.64015464e-10 -1.25301795e-09] [ 9.15685416e-10 -5.79827362e-11 -1.25301795e-09] [-9.15685416e-10 -5.79827362e-11 -1.25301795e-09] [ 4.07628185e-10 8.21998200e-10 -1.25301795e-09] [ 5.08057230e-10 -7.64015464e-10 -1.25301795e-09] [-4.07628185e-10 8.21998200e-10 -1.25301795e-09] [-5.08057230e-10 -7.64015464e-10 -1.25301795e-09] [ 9.15685416e-10 -5.79827362e-11 -1.25301795e-09] [-9.15685416e-10 -5.79827362e-11 -1.25301795e-09] [ 4.07628185e-10 8.21998200e-10 -1.25301795e-09] [ 5.08057230e-10 -7.64015464e-10 -1.25301795e-09] [-2.29136460e-25 -6.26451429e-25 4.58851716e-10] [-2.29134489e-25 -6.26454843e-25 4.58851716e-10] [-2.29134489e-25 -6.26453136e-25 4.58851716e-10] [-2.29134489e-25 -6.26453136e-25 4.58851716e-10] [-2.29136460e-25 -6.26451429e-25 4.58851716e-10] [-2.29134489e-25 -6.26454843e-25 4.58851716e-10]] stress = [ 1.13403385e-10 1.13403385e-10 -4.56150687e-11 -7.38819687e-25 -2.52929914e-25 1.94004902e-26] energy per atom = -6.791269076629817 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0