element(s): ['O', 'Ta'] AFLOW prototype label: A5B2_mC28_15_e2f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0112', '0.37931936', '0.99857046', '155.0139', '0.64522523', '0.87041472', '0.20289334', '0.0094863564', '0.32941173', '0.81552389', '0.37437619', '0.38804217', '0.0020554005', '0.27900808'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ta'] representative atom coordinates = [[0. 0.64522523 0.25 ] [0.87041472 0.20289334 0.00948636] [0.32941173 0.81552389 0.37437619] [0.88804217 0.5020554 0.27900808]] spacegroup = 15 cell = [[13.0112, 0, 0], [0, 4.9354, 0], [-11.7766263063, 0, 5.4880531704572]] ========================================= Step Time Energy fmax BFGS: 0 15:53:34 -203.456177 3.889916 BFGS: 1 15:53:34 -205.627756 1.792334 BFGS: 2 15:53:34 -206.424652 1.196502 BFGS: 3 15:53:34 -206.845486 1.538909 BFGS: 4 15:53:34 -207.439560 1.379956 BFGS: 5 15:53:34 -207.841737 1.213082 BFGS: 6 15:53:34 -208.044186 0.715320 BFGS: 7 15:53:34 -208.298954 1.152838 BFGS: 8 15:53:34 -208.418654 0.834459 BFGS: 9 15:53:34 -208.489726 0.627339 BFGS: 10 15:53:34 -208.581197 0.502504 BFGS: 11 15:53:34 -208.640903 0.448287 BFGS: 12 15:53:34 -208.721855 0.360455 BFGS: 13 15:53:34 -208.784123 0.283088 BFGS: 14 15:53:34 -208.827688 0.219177 BFGS: 15 15:53:34 -208.855249 0.164777 BFGS: 16 15:53:34 -208.871151 0.180738 BFGS: 17 15:53:34 -208.888930 0.232677 BFGS: 18 15:53:34 -208.901387 0.227201 BFGS: 19 15:53:34 -208.916252 0.187476 BFGS: 20 15:53:34 -208.935304 0.173361 BFGS: 21 15:53:34 -208.956470 0.157546 BFGS: 22 15:53:34 -208.970186 0.156094 BFGS: 23 15:53:34 -208.980769 0.173129 BFGS: 24 15:53:34 -208.992609 0.183214 BFGS: 25 15:53:34 -209.007992 0.171228 BFGS: 26 15:53:34 -209.025656 0.163459 BFGS: 27 15:53:34 -209.036953 0.193217 BFGS: 28 15:53:34 -209.043365 0.193578 BFGS: 29 15:53:34 -209.046426 0.176301 BFGS: 30 15:53:34 -209.050015 0.148843 BFGS: 31 15:53:34 -209.056432 0.124223 BFGS: 32 15:53:34 -209.069235 0.181458 BFGS: 33 15:53:34 -209.083676 0.215510 BFGS: 34 15:53:34 -209.098341 0.246393 BFGS: 35 15:53:34 -209.111603 0.263728 BFGS: 36 15:53:34 -209.126304 0.234882 BFGS: 37 15:53:34 -209.141753 0.158874 BFGS: 38 15:53:34 -209.152474 0.118525 BFGS: 39 15:53:34 -209.160237 0.117312 BFGS: 40 15:53:35 -209.164368 0.138702 BFGS: 41 15:53:35 -209.166054 0.128435 BFGS: 42 15:53:35 -209.167603 0.111162 BFGS: 43 15:53:35 -209.170204 0.112205 BFGS: 44 15:53:35 -209.170779 0.115493 BFGS: 45 15:53:35 -209.174111 0.072644 BFGS: 46 15:53:35 -209.176399 0.082767 BFGS: 47 15:53:35 -209.177421 0.087498 BFGS: 48 15:53:35 -209.178817 0.089484 BFGS: 49 15:53:35 -209.181374 0.157628 BFGS: 50 15:53:35 -209.185954 0.088413 BFGS: 51 15:53:35 -209.190937 0.090541 BFGS: 52 15:53:35 -209.197161 0.085843 BFGS: 53 15:53:35 -209.203626 0.076732 BFGS: 54 15:53:35 -209.209589 0.064903 BFGS: 55 15:53:35 -209.214550 0.051449 BFGS: 56 15:53:35 -209.218257 0.037341 BFGS: 57 15:53:35 -209.220683 0.028513 BFGS: 58 15:53:35 -209.222025 0.024602 BFGS: 59 15:53:35 -209.222634 0.030208 BFGS: 60 15:53:35 -209.222866 0.035416 BFGS: 61 15:53:35 -209.223057 0.039256 BFGS: 62 15:53:35 -209.223205 0.041665 BFGS: 63 15:53:35 -209.223344 0.043153 BFGS: 64 15:53:35 -209.223502 0.043933 BFGS: 65 15:53:35 -209.223681 0.044218 BFGS: 66 15:53:35 -209.223873 0.044086 BFGS: 67 15:53:35 -209.224116 0.043339 BFGS: 68 15:53:35 -209.224433 0.042012 BFGS: 69 15:53:35 -209.224835 0.040160 BFGS: 70 15:53:35 -209.225332 0.037840 BFGS: 71 15:53:35 -209.225930 0.035118 BFGS: 72 15:53:35 -209.226638 0.032073 BFGS: 73 15:53:36 -209.227464 0.028802 BFGS: 74 15:53:36 -209.228416 0.025416 BFGS: 75 15:53:36 -209.229502 0.022061 BFGS: 76 15:53:36 -209.230728 0.018918 BFGS: 77 15:53:36 -209.232100 0.016223 BFGS: 78 15:53:36 -209.233621 0.015491 BFGS: 79 15:53:36 -209.235292 0.017629 BFGS: 80 15:53:36 -209.237112 0.019513 BFGS: 81 15:53:36 -209.239074 0.021091 BFGS: 82 15:53:36 -209.241173 0.022329 BFGS: 83 15:53:36 -209.243398 0.023214 BFGS: 84 15:53:36 -209.245738 0.023751 BFGS: 85 15:53:36 -209.248183 0.023966 BFGS: 86 15:53:36 -209.250722 0.023898 BFGS: 87 15:53:36 -209.253347 0.023598 BFGS: 88 15:53:36 -209.256053 0.023427 BFGS: 89 15:53:36 -209.258839 0.024580 BFGS: 90 15:53:36 -209.261706 0.025774 BFGS: 91 15:53:36 -209.264662 0.027072 BFGS: 92 15:53:36 -209.267718 0.028518 BFGS: 93 15:53:36 -209.270887 0.030122 BFGS: 94 15:53:36 -209.274183 0.031888 BFGS: 95 15:53:36 -209.277619 0.033826 BFGS: 96 15:53:36 -209.281209 0.035945 BFGS: 97 15:53:36 -209.284968 0.038255 BFGS: 98 15:53:36 -209.288913 0.040763 BFGS: 99 15:53:37 -209.293057 0.043474 BFGS: 100 15:53:37 -209.297418 0.046391 BFGS: 101 15:53:37 -209.302008 0.049508 BFGS: 102 15:53:37 -209.306841 0.052816 BFGS: 103 15:53:37 -209.311929 0.056300 BFGS: 104 15:53:37 -209.317281 0.059937 BFGS: 105 15:53:37 -209.322902 0.063698 BFGS: 106 15:53:37 -209.328794 0.067549 BFGS: 107 15:53:37 -209.334954 0.071454 BFGS: 108 15:53:37 -209.341376 0.075375 BFGS: 109 15:53:37 -209.348045 0.079279 BFGS: 110 15:53:37 -209.354944 0.083137 BFGS: 111 15:53:37 -209.362051 0.086930 BFGS: 112 15:53:37 -209.369306 0.090633 BFGS: 113 15:53:37 -209.376658 0.094191 BFGS: 114 15:53:37 -209.371174 0.606552 BFGS: 115 15:53:37 -209.382690 0.153907 BFGS: 116 15:53:38 -209.384562 0.113336 BFGS: 117 15:53:38 -209.383455 0.337418 BFGS: 118 15:53:38 -209.386729 0.101468 BFGS: 119 15:53:38 -209.387270 0.097995 BFGS: 120 15:53:38 -209.391212 0.104786 BFGS: 121 15:53:38 -209.394296 0.135040 BFGS: 122 15:53:38 -209.396935 0.132957 BFGS: 123 15:53:38 -209.399221 0.110285 BFGS: 124 15:53:38 -209.401143 0.073331 BFGS: 125 15:53:38 -209.402670 0.067802 BFGS: 126 15:53:38 -209.403571 0.070620 BFGS: 127 15:53:38 -209.404879 0.068972 BFGS: 128 15:53:38 -209.406526 0.067359 BFGS: 129 15:53:38 -209.409911 0.096034 BFGS: 130 15:53:38 -209.397529 0.561949 BFGS: 131 15:53:38 -209.413190 0.070422 BFGS: 132 15:53:38 -209.414934 0.065490 BFGS: 133 15:53:38 -209.420296 0.060282 BFGS: 134 15:53:38 -209.418622 0.242964 BFGS: 135 15:53:38 -209.421261 0.055164 BFGS: 136 15:53:38 -209.421781 0.047767 BFGS: 137 15:53:38 -209.423577 0.049060 BFGS: 138 15:53:39 -209.426653 0.063072 BFGS: 139 15:53:39 -209.429995 0.082754 BFGS: 140 15:53:39 -209.433618 0.093491 BFGS: 141 15:53:39 -209.437441 0.098586 BFGS: 142 15:53:39 -209.441306 0.098906 BFGS: 143 15:53:39 -209.444941 0.095367 BFGS: 144 15:53:39 -209.448283 0.088438 BFGS: 145 15:53:39 -209.451260 0.078642 BFGS: 146 15:53:40 -209.453802 0.066131 BFGS: 147 15:53:40 -209.455831 0.051166 BFGS: 148 15:53:40 -209.457272 0.033537 BFGS: 149 15:53:40 -209.458035 0.012997 BFGS: 150 15:53:40 -209.458129 0.002824 BFGS: 151 15:53:41 -209.458132 0.001605 BFGS: 152 15:53:41 -209.458133 0.001076 BFGS: 153 15:53:41 -209.458133 0.000310 BFGS: 154 15:53:41 -209.458133 0.000110 BFGS: 155 15:53:41 -209.458133 0.000064 BFGS: 156 15:53:41 -209.458133 0.000014 BFGS: 157 15:53:41 -209.458133 0.000006 BFGS: 158 15:53:42 -209.458133 0.000001 BFGS: 159 15:53:42 -209.458133 0.000000 BFGS: 160 15:53:42 -209.458133 0.000000 BFGS: 161 15:53:42 -209.458133 0.000000 BFGS: 162 15:53:42 -209.458133 0.000000 BFGS: 163 15:53:42 -209.458133 0.000000 Minimization converged after 163 steps. Maximum force component: 3.791501130768809e-09 eV/Angstrom Maximum stress component: 1.5199767389338576e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[2.54849836e-16 6.63963801e-01 2.50000000e-01] [5.00000000e-01 1.63963801e-01 2.50000000e-01] [5.82168152e-16 3.36036199e-01 7.50000000e-01] [5.00000000e-01 8.36036199e-01 7.50000000e-01] [8.44460491e-01 1.42450853e-01 9.88551694e-01] [1.55539509e-01 1.42450853e-01 5.11448306e-01] [3.44460491e-01 6.42450853e-01 9.88551694e-01] [6.55539509e-01 6.42450853e-01 5.11448306e-01] [1.55539509e-01 8.57549147e-01 1.14483062e-02] [8.44460491e-01 8.57549147e-01 4.88551694e-01] [6.55539509e-01 3.57549147e-01 1.14483062e-02] [3.44460491e-01 3.57549147e-01 4.88551694e-01] [3.66580480e-01 7.95834567e-01 3.99782719e-01] [6.33419520e-01 7.95834567e-01 1.00217281e-01] [8.66580480e-01 2.95834567e-01 3.99782719e-01] [1.33419520e-01 2.95834567e-01 1.00217281e-01] [6.33419520e-01 2.04165433e-01 6.00217281e-01] [3.66580480e-01 2.04165433e-01 8.99782719e-01] [1.33419520e-01 7.04165433e-01 6.00217281e-01] [8.66580480e-01 7.04165433e-01 8.99782719e-01] [9.40435810e-01 4.99358172e-01 3.31605509e-01] [5.95641904e-02 4.99358172e-01 1.68394491e-01] [4.40435810e-01 9.99358172e-01 3.31605509e-01] [5.59564190e-01 9.99358172e-01 1.68394491e-01] [5.95641904e-02 5.00641828e-01 6.68394491e-01] [9.40435810e-01 5.00641828e-01 8.31605509e-01] [5.59564190e-01 6.41827701e-04 6.68394491e-01] [4.40435810e-01 6.41827701e-04 8.31605509e-01]] cellpar = Cell([[12.207173612303105, -7.181911779336238e-18, -1.8528588304945672], [-3.5720755970561696e-18, 4.721352109105737, 7.063312469582199e-18], [-11.841104439156954, 1.3643707987907265e-17, 7.373847266581679]]) forces = [[-4.56468463e-28 6.52717609e-10 9.53221247e-28] [-4.55890907e-28 6.52717609e-10 9.61931830e-28] [ 4.55890907e-28 -6.52717609e-10 -9.61931830e-28] [ 4.46838701e-28 -6.52717609e-10 -9.51759599e-28] [ 1.33483553e-09 1.20143897e-09 -3.13921766e-10] [-1.33483553e-09 1.20143897e-09 3.13921766e-10] [ 1.33483553e-09 1.20143897e-09 -3.13921766e-10] [-1.33483553e-09 1.20143897e-09 3.13921766e-10] [-1.33483553e-09 -1.20143897e-09 3.13921766e-10] [ 1.33483553e-09 -1.20143897e-09 -3.13921766e-10] [-1.33483553e-09 -1.20143897e-09 3.13921766e-10] [ 1.33483553e-09 -1.20143897e-09 -3.13921766e-10] [-8.85213617e-10 -8.18805991e-10 1.01190709e-09] [ 8.85213617e-10 -8.18805991e-10 -1.01190709e-09] [-8.85213617e-10 -8.18805991e-10 1.01190709e-09] [ 8.85213617e-10 -8.18805991e-10 -1.01190709e-09] [ 8.85213617e-10 8.18805991e-10 -1.01190709e-09] [-8.85213617e-10 8.18805991e-10 1.01190709e-09] [ 8.85213617e-10 8.18805991e-10 -1.01190709e-09] [-8.85213617e-10 8.18805991e-10 1.01190709e-09] [ 3.79150113e-09 1.40864703e-09 -1.63034475e-09] [-3.79150113e-09 1.40864703e-09 1.63034475e-09] [ 3.79150113e-09 1.40864703e-09 -1.63034475e-09] [-3.79150113e-09 1.40864703e-09 1.63034475e-09] [-3.79150113e-09 -1.40864703e-09 1.63034475e-09] [ 3.79150113e-09 -1.40864703e-09 -1.63034475e-09] [-3.79150113e-09 -1.40864703e-09 1.63034475e-09] [ 3.79150113e-09 -1.40864703e-09 -1.63034475e-09]] stress = [-5.59520771e-11 -1.19777384e-10 -4.44029125e-13 -1.02874847e-28 -1.51997674e-10 1.96287605e-30] energy per atom = -7.480647605787824 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0