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 16:47:32 -203.456177 3.889916 BFGS: 1 16:47:32 -205.627756 1.792334 BFGS: 2 16:47:32 -206.424652 1.196502 BFGS: 3 16:47:32 -206.845486 1.538909 BFGS: 4 16:47:33 -207.439560 1.379956 BFGS: 5 16:47:33 -207.841737 1.213082 BFGS: 6 16:47:33 -208.044186 0.715320 BFGS: 7 16:47:33 -208.298954 1.152838 BFGS: 8 16:47:33 -208.418654 0.834459 BFGS: 9 16:47:33 -208.489726 0.627339 BFGS: 10 16:47:33 -208.581197 0.502504 BFGS: 11 16:47:34 -208.640903 0.448287 BFGS: 12 16:47:34 -208.721855 0.360455 BFGS: 13 16:47:34 -208.784123 0.283088 BFGS: 14 16:47:34 -208.827688 0.219177 BFGS: 15 16:47:34 -208.855249 0.164777 BFGS: 16 16:47:34 -208.871151 0.180738 BFGS: 17 16:47:34 -208.888930 0.232677 BFGS: 18 16:47:34 -208.901387 0.227201 BFGS: 19 16:47:35 -208.916252 0.187476 BFGS: 20 16:47:35 -208.935304 0.173361 BFGS: 21 16:47:35 -208.956470 0.157546 BFGS: 22 16:47:35 -208.970186 0.156094 BFGS: 23 16:47:35 -208.980769 0.173129 BFGS: 24 16:47:35 -208.992609 0.183214 BFGS: 25 16:47:35 -209.007992 0.171228 BFGS: 26 16:47:35 -209.025656 0.163459 BFGS: 27 16:47:36 -209.036953 0.193217 BFGS: 28 16:47:36 -209.043365 0.193578 BFGS: 29 16:47:36 -209.046426 0.176301 BFGS: 30 16:47:36 -209.050015 0.148843 BFGS: 31 16:47:36 -209.056432 0.124223 BFGS: 32 16:47:36 -209.069235 0.181458 BFGS: 33 16:47:36 -209.083676 0.215510 BFGS: 34 16:47:36 -209.098341 0.246393 BFGS: 35 16:47:37 -209.111603 0.263728 BFGS: 36 16:47:37 -209.126304 0.234882 BFGS: 37 16:47:37 -209.141753 0.158874 BFGS: 38 16:47:37 -209.152474 0.118525 BFGS: 39 16:47:37 -209.160237 0.117312 BFGS: 40 16:47:37 -209.164368 0.138702 BFGS: 41 16:47:37 -209.166054 0.128435 BFGS: 42 16:47:38 -209.167603 0.111162 BFGS: 43 16:47:38 -209.170204 0.112205 BFGS: 44 16:47:38 -209.170779 0.115493 BFGS: 45 16:47:38 -209.174111 0.072644 BFGS: 46 16:47:38 -209.176399 0.082767 BFGS: 47 16:47:38 -209.177421 0.087498 BFGS: 48 16:47:38 -209.178817 0.089484 BFGS: 49 16:47:39 -209.181374 0.157628 BFGS: 50 16:47:39 -209.185954 0.088413 BFGS: 51 16:47:39 -209.190937 0.090541 BFGS: 52 16:47:39 -209.197161 0.085843 BFGS: 53 16:47:39 -209.203626 0.076732 BFGS: 54 16:47:39 -209.209589 0.064903 BFGS: 55 16:47:39 -209.214550 0.051449 BFGS: 56 16:47:40 -209.218257 0.037341 BFGS: 57 16:47:40 -209.220683 0.028513 BFGS: 58 16:47:40 -209.222025 0.024602 BFGS: 59 16:47:40 -209.222634 0.030208 BFGS: 60 16:47:40 -209.222866 0.035416 BFGS: 61 16:47:40 -209.223057 0.039256 BFGS: 62 16:47:40 -209.223205 0.041665 BFGS: 63 16:47:41 -209.223344 0.043153 BFGS: 64 16:47:41 -209.223502 0.043933 BFGS: 65 16:47:41 -209.223681 0.044218 BFGS: 66 16:47:41 -209.223873 0.044086 BFGS: 67 16:47:41 -209.224116 0.043339 BFGS: 68 16:47:41 -209.224433 0.042012 BFGS: 69 16:47:41 -209.224835 0.040160 BFGS: 70 16:47:42 -209.225332 0.037840 BFGS: 71 16:47:42 -209.225930 0.035118 BFGS: 72 16:47:42 -209.226638 0.032073 BFGS: 73 16:47:42 -209.227464 0.028802 BFGS: 74 16:47:42 -209.228416 0.025416 BFGS: 75 16:47:42 -209.229502 0.022061 BFGS: 76 16:47:42 -209.230728 0.018918 BFGS: 77 16:47:43 -209.232100 0.016223 BFGS: 78 16:47:43 -209.233621 0.015491 BFGS: 79 16:47:43 -209.235292 0.017629 BFGS: 80 16:47:43 -209.237112 0.019513 BFGS: 81 16:47:43 -209.239074 0.021091 BFGS: 82 16:47:43 -209.241173 0.022329 BFGS: 83 16:47:43 -209.243398 0.023214 BFGS: 84 16:47:44 -209.245738 0.023751 BFGS: 85 16:47:44 -209.248183 0.023966 BFGS: 86 16:47:44 -209.250722 0.023898 BFGS: 87 16:47:44 -209.253347 0.023598 BFGS: 88 16:47:44 -209.256053 0.023427 BFGS: 89 16:47:44 -209.258839 0.024580 BFGS: 90 16:47:44 -209.261706 0.025774 BFGS: 91 16:47:45 -209.264662 0.027072 BFGS: 92 16:47:45 -209.267718 0.028518 BFGS: 93 16:47:45 -209.270887 0.030122 BFGS: 94 16:47:45 -209.274183 0.031888 BFGS: 95 16:47:45 -209.277619 0.033826 BFGS: 96 16:47:45 -209.281209 0.035945 BFGS: 97 16:47:45 -209.284968 0.038255 BFGS: 98 16:47:46 -209.288913 0.040763 BFGS: 99 16:47:46 -209.293057 0.043474 BFGS: 100 16:47:46 -209.297418 0.046391 BFGS: 101 16:47:46 -209.302008 0.049508 BFGS: 102 16:47:46 -209.306841 0.052816 BFGS: 103 16:47:46 -209.311929 0.056300 BFGS: 104 16:47:46 -209.317281 0.059937 BFGS: 105 16:47:47 -209.322902 0.063698 BFGS: 106 16:47:47 -209.328794 0.067549 BFGS: 107 16:47:47 -209.334954 0.071454 BFGS: 108 16:47:47 -209.341376 0.075375 BFGS: 109 16:47:47 -209.348045 0.079279 BFGS: 110 16:47:47 -209.354944 0.083137 BFGS: 111 16:47:47 -209.362051 0.086930 BFGS: 112 16:47:47 -209.369306 0.090633 BFGS: 113 16:47:48 -209.376658 0.094191 BFGS: 114 16:47:48 -209.371174 0.606552 BFGS: 115 16:47:48 -209.382690 0.153907 BFGS: 116 16:47:48 -209.384562 0.113336 BFGS: 117 16:47:48 -209.383455 0.337418 BFGS: 118 16:47:48 -209.386729 0.101468 BFGS: 119 16:47:48 -209.387270 0.097995 BFGS: 120 16:47:49 -209.391212 0.104786 BFGS: 121 16:47:49 -209.394296 0.135040 BFGS: 122 16:47:49 -209.396935 0.132957 BFGS: 123 16:47:49 -209.399221 0.110285 BFGS: 124 16:47:49 -209.401143 0.073331 BFGS: 125 16:47:49 -209.402670 0.067802 BFGS: 126 16:47:49 -209.403571 0.070620 BFGS: 127 16:47:50 -209.404879 0.068972 BFGS: 128 16:47:50 -209.406526 0.067359 BFGS: 129 16:47:50 -209.409911 0.096034 BFGS: 130 16:47:50 -209.397529 0.561949 BFGS: 131 16:47:50 -209.413190 0.070422 BFGS: 132 16:47:50 -209.414934 0.065490 BFGS: 133 16:47:50 -209.420296 0.060282 BFGS: 134 16:47:50 -209.418622 0.242964 BFGS: 135 16:47:51 -209.421261 0.055164 BFGS: 136 16:47:51 -209.421781 0.047767 BFGS: 137 16:47:51 -209.423577 0.049060 BFGS: 138 16:47:51 -209.426653 0.063072 BFGS: 139 16:47:51 -209.429995 0.082754 BFGS: 140 16:47:51 -209.433618 0.093491 BFGS: 141 16:47:51 -209.437441 0.098586 BFGS: 142 16:47:51 -209.441306 0.098906 BFGS: 143 16:47:52 -209.444941 0.095367 BFGS: 144 16:47:52 -209.448283 0.088438 BFGS: 145 16:47:52 -209.451260 0.078642 BFGS: 146 16:47:52 -209.453802 0.066131 BFGS: 147 16:47:52 -209.455831 0.051166 BFGS: 148 16:47:52 -209.457272 0.033537 BFGS: 149 16:47:52 -209.458035 0.012997 BFGS: 150 16:47:52 -209.458129 0.002824 BFGS: 151 16:47:53 -209.458132 0.001605 BFGS: 152 16:47:53 -209.458133 0.001076 BFGS: 153 16:47:53 -209.458133 0.000310 BFGS: 154 16:47:53 -209.458133 0.000110 BFGS: 155 16:47:53 -209.458133 0.000064 BFGS: 156 16:47:53 -209.458133 0.000014 BFGS: 157 16:47:53 -209.458133 0.000006 BFGS: 158 16:47:53 -209.458133 0.000001 BFGS: 159 16:47:54 -209.458133 0.000000 BFGS: 160 16:47:54 -209.458133 0.000000 BFGS: 161 16:47:54 -209.458133 0.000000 BFGS: 162 16:47:54 -209.458133 0.000000 BFGS: 163 16:47:54 -209.458133 0.000000 Minimization converged after 163 steps. Maximum force component: 3.791084908729511e-09 eV/Angstrom Maximum stress component: 1.5199302068899882e-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 = [[1.00000000e+00 6.63963801e-01 2.50000000e-01] [5.00000000e-01 1.63963801e-01 2.50000000e-01] [8.54031161e-20 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([[12.207173612302205, -2.4607083414624567e-18, -1.8528588305004774], [-3.1024355909214268e-18, 4.721352109105737, 3.394771558470341e-18], [-11.84110443915338, 4.069944356956531e-18, 7.37384726658741]]) forces = [[-4.28743704e-28 6.52471238e-10 4.69143320e-28] [-4.42369904e-28 6.52471238e-10 4.74510908e-28] [ 4.28743704e-28 -6.52471238e-10 -4.69143320e-28] [ 4.28743704e-28 -6.52471238e-10 -4.69143320e-28] [ 1.33399152e-09 1.20138010e-09 -3.13677944e-10] [-1.33399152e-09 1.20138010e-09 3.13677944e-10] [ 1.33399152e-09 1.20138010e-09 -3.13677944e-10] [-1.33399152e-09 1.20138010e-09 3.13677944e-10] [-1.33399152e-09 -1.20138010e-09 3.13677944e-10] [ 1.33399152e-09 -1.20138010e-09 -3.13677944e-10] [-1.33399152e-09 -1.20138010e-09 3.13677944e-10] [ 1.33399152e-09 -1.20138010e-09 -3.13677944e-10] [-8.85525786e-10 -8.18329982e-10 1.01178125e-09] [ 8.85525786e-10 -8.18329982e-10 -1.01178125e-09] [-8.85525786e-10 -8.18329982e-10 1.01178125e-09] [ 8.85525786e-10 -8.18329982e-10 -1.01178125e-09] [ 8.85525786e-10 8.18329982e-10 -1.01178125e-09] [-8.85525786e-10 8.18329982e-10 1.01178125e-09] [ 8.85525786e-10 8.18329982e-10 -1.01178125e-09] [-8.85525786e-10 8.18329982e-10 1.01178125e-09] [ 3.79108491e-09 1.40821012e-09 -1.62966291e-09] [-3.79108491e-09 1.40821012e-09 1.62966291e-09] [ 3.79108491e-09 1.40821012e-09 -1.62966291e-09] [-3.79108491e-09 1.40821012e-09 1.62966291e-09] [-3.79108491e-09 -1.40821012e-09 1.62966291e-09] [ 3.79108491e-09 -1.40821012e-09 -1.62966291e-09] [-3.79108491e-09 -1.40821012e-09 1.62966291e-09] [ 3.79108491e-09 -1.40821012e-09 -1.62966291e-09]] stress = [-5.59748925e-11 -1.19758478e-10 -4.50520480e-13 -8.93467140e-29 -1.51993021e-10 1.68735933e-30] energy per atom = -7.480647605787827 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0