element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 09:38:24 -10.121211 1.567163 BFGS: 1 09:38:24 -10.107676 2.046047 BFGS: 2 09:38:24 -10.158323 0.161176 BFGS: 3 09:38:24 -10.158892 0.086509 BFGS: 4 09:38:24 -10.159375 0.105452 BFGS: 5 09:38:24 -10.160855 0.222636 BFGS: 6 09:38:24 -10.164152 0.445047 BFGS: 7 09:38:24 -10.170083 0.658031 BFGS: 8 09:38:24 -10.176420 0.742153 BFGS: 9 09:38:24 -10.183196 0.741657 BFGS: 10 09:38:24 -10.190002 0.685831 BFGS: 11 09:38:24 -10.196355 0.600190 BFGS: 12 09:38:24 -10.201925 0.506429 BFGS: 13 09:38:24 -10.206620 0.418911 BFGS: 14 09:38:24 -10.210511 0.344396 BFGS: 15 09:38:24 -10.213732 0.284373 BFGS: 16 09:38:24 -10.216414 0.237530 BFGS: 17 09:38:24 -10.218667 0.201448 BFGS: 18 09:38:24 -10.220573 0.173565 BFGS: 19 09:38:24 -10.222195 0.151653 BFGS: 20 09:38:24 -10.223580 0.133997 BFGS: 21 09:38:24 -10.224768 0.119377 BFGS: 22 09:38:24 -10.225795 0.106731 BFGS: 23 09:38:24 -10.226751 0.098535 BFGS: 24 09:38:24 -10.227731 0.101319 BFGS: 25 09:38:24 -10.228796 0.097134 BFGS: 26 09:38:24 -10.229725 0.095668 BFGS: 27 09:38:24 -10.230201 0.061089 BFGS: 28 09:38:24 -10.230276 0.010323 BFGS: 29 09:38:24 -10.230314 0.012451 BFGS: 30 09:38:24 -10.230350 0.013013 BFGS: 31 09:38:24 -10.230426 0.016763 BFGS: 32 09:38:24 -10.230564 0.018106 BFGS: 33 09:38:25 -10.230744 0.015995 BFGS: 34 09:38:25 -10.230912 0.020256 BFGS: 35 09:38:25 -10.231057 0.023633 BFGS: 36 09:38:25 -10.231183 0.025544 BFGS: 37 09:38:25 -10.231292 0.026301 BFGS: 38 09:38:25 -10.231387 0.026147 BFGS: 39 09:38:25 -10.231469 0.025319 BFGS: 40 09:38:25 -10.231540 0.024025 BFGS: 41 09:38:25 -10.231602 0.022434 BFGS: 42 09:38:25 -10.231655 0.020677 BFGS: 43 09:38:25 -10.231702 0.018844 BFGS: 44 09:38:25 -10.231742 0.017000 BFGS: 45 09:38:25 -10.231776 0.015183 BFGS: 46 09:38:25 -10.231806 0.013419 BFGS: 47 09:38:25 -10.231832 0.011718 BFGS: 48 09:38:25 -10.231855 0.010083 BFGS: 49 09:38:25 -10.231874 0.008508 BFGS: 50 09:38:25 -10.231891 0.006985 BFGS: 51 09:38:25 -10.231905 0.005500 BFGS: 52 09:38:25 -10.231918 0.004037 BFGS: 53 09:38:25 -10.231928 0.002582 BFGS: 54 09:38:25 -10.231938 0.001116 BFGS: 55 09:38:25 -10.231946 0.000377 BFGS: 56 09:38:25 -10.231953 0.001890 BFGS: 57 09:38:25 -10.231959 0.003415 BFGS: 58 09:38:25 -10.231964 0.004929 BFGS: 59 09:38:25 -10.231969 0.006789 BFGS: 60 09:38:25 -10.231973 0.008057 BFGS: 61 09:38:25 -10.231977 0.005512 BFGS: 62 09:38:25 -10.231979 0.010233 BFGS: 63 09:38:25 -10.231982 0.009470 BFGS: 64 09:38:25 -10.231984 0.006947 BFGS: 65 09:38:25 -10.231986 0.007878 BFGS: 66 09:38:25 -10.231988 0.001437 BFGS: 67 09:38:25 -10.231989 0.008959 BFGS: 68 09:38:25 -10.231990 0.009761 BFGS: 69 09:38:25 -10.231991 0.000333 BFGS: 70 09:38:25 -10.231992 0.010531 BFGS: 71 09:38:25 -10.231992 0.003547 BFGS: 72 09:38:25 -10.231993 0.004129 BFGS: 73 09:38:25 -10.231994 0.012039 BFGS: 74 09:38:25 -10.231992 0.029023 BFGS: 75 09:38:25 -10.231995 0.011593 BFGS: 76 09:38:25 -10.231995 0.009767 BFGS: 77 09:38:25 -10.231996 0.000711 BFGS: 78 09:38:25 -10.231996 0.000112 BFGS: 79 09:38:25 -10.231996 0.003092 BFGS: 80 09:38:25 -10.231996 0.008189 BFGS: 81 09:38:25 -10.231997 0.002297 BFGS: 82 09:38:25 -10.231997 0.000974 BFGS: 83 09:38:25 -10.231997 0.006141 BFGS: 84 09:38:25 -10.231997 0.000618 BFGS: 85 09:38:25 -10.231997 0.001091 BFGS: 86 09:38:25 -10.231997 0.008986 BFGS: 87 09:38:25 -10.231997 0.000257 BFGS: 88 09:38:25 -10.231997 0.000647 BFGS: 89 09:38:25 -10.231997 0.008768 BFGS: 90 09:38:25 -10.231997 0.000407 BFGS: 91 09:38:25 -10.231997 0.000844 BFGS: 92 09:38:25 -10.231997 0.009290 BFGS: 93 09:38:25 -10.231998 0.000692 BFGS: 94 09:38:25 -10.231998 0.001000 BFGS: 95 09:38:25 -10.231997 0.009191 BFGS: 96 09:38:25 -10.231998 0.000815 BFGS: 97 09:38:25 -10.231998 0.001072 BFGS: 98 09:38:25 -10.231998 0.009176 BFGS: 99 09:38:25 -10.231998 0.000859 BFGS: 100 09:38:25 -10.231998 0.001078 BFGS: 101 09:38:25 -10.231998 0.009124 BFGS: 102 09:38:25 -10.231998 0.000874 BFGS: 103 09:38:25 -10.231998 0.001101 BFGS: 104 09:38:25 -10.231998 0.009255 BFGS: 105 09:38:25 -10.231998 0.000979 BFGS: 106 09:38:25 -10.231998 0.001287 BFGS: 107 09:38:25 -10.231998 0.010034 BFGS: 108 09:38:25 -10.231998 0.001487 BFGS: 109 09:38:25 -10.231998 0.002141 BFGS: 110 09:38:25 -10.231998 0.010438 BFGS: 111 09:38:25 -10.231999 0.005598 BFGS: 112 09:38:25 -10.232000 0.009708 BFGS: 113 09:38:25 -10.232000 0.001081 BFGS: 114 09:38:25 -10.232000 0.000059 BFGS: 115 09:38:25 -10.232000 0.000004 BFGS: 116 09:38:25 -10.232000 0.000000 Minimization converged after 116 steps. Maximum force component: 3.643936572167546e-10 eV/Angstrom Maximum stress component: 1.2858824676902126e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.32216715e-02 0.00000000e+00 7.34745444e-02] [9.86778329e-01 8.48058880e-33 9.26525456e-01] [5.13221671e-01 5.00000000e-01 7.34745444e-02] [4.86778329e-01 5.00000000e-01 9.26525456e-01]] cellpar = Cell([[11.37632429300713, 3.692823594207575e-18, 0.10481129524032405], [2.7708025551728276e-18, 7.267155577369206, 2.1592373931212493e-17], [-7.201580103868086, 2.8052035863119875e-17, 6.402436770702883]]) forces = [[-2.92501631e-10 1.62959752e-27 3.64393657e-10] [ 2.92501631e-10 -1.62959752e-27 -3.64393657e-10] [-2.92501631e-10 1.62959752e-27 3.64393657e-10] [ 2.92501631e-10 -1.62959752e-27 -3.64393657e-10]] stress = [-8.28544656e-13 -3.30993905e-47 -1.28588247e-12 -4.57322175e-31 1.03218713e-12 3.67096037e-31] energy per atom = -2.5579999900894785 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 09:38:26 -9.204091 1.357427 BFGS: 1 09:38:26 -9.223487 1.401644 BFGS: 2 09:38:26 -9.269450 0.786372 BFGS: 3 09:38:26 -9.318712 0.743821 BFGS: 4 09:38:26 -9.396814 0.991616 BFGS: 5 09:38:26 -9.469977 1.203761 BFGS: 6 09:38:26 -9.540027 1.275331 BFGS: 7 09:38:26 -9.606606 1.257556 BFGS: 8 09:38:26 -9.668968 1.181669 BFGS: 9 09:38:26 -9.726502 1.070054 BFGS: 10 09:38:26 -9.778915 0.939280 BFGS: 11 09:38:26 -9.826221 0.801361 BFGS: 12 09:38:26 -9.868660 0.664728 BFGS: 13 09:38:26 -9.906607 0.534878 BFGS: 14 09:38:26 -9.940487 0.415157 BFGS: 15 09:38:26 -9.970732 0.307415 BFGS: 16 09:38:26 -9.997746 0.216061 BFGS: 17 09:38:26 -10.021901 0.195550 BFGS: 18 09:38:26 -10.043522 0.176913 BFGS: 19 09:38:26 -10.062898 0.159996 BFGS: 20 09:38:26 -10.080277 0.144652 BFGS: 21 09:38:26 -10.095879 0.147302 BFGS: 22 09:38:26 -10.109893 0.147644 BFGS: 23 09:38:26 -10.122485 0.145935 BFGS: 24 09:38:26 -10.133801 0.152658 BFGS: 25 09:38:26 -10.143972 0.163774 BFGS: 26 09:38:26 -10.153112 0.170514 BFGS: 27 09:38:26 -10.161323 0.173663 BFGS: 28 09:38:26 -10.168699 0.173906 BFGS: 29 09:38:26 -10.175321 0.171832 BFGS: 30 09:38:26 -10.181266 0.167939 BFGS: 31 09:38:26 -10.186600 0.162646 BFGS: 32 09:38:26 -10.191385 0.156295 BFGS: 33 09:38:26 -10.195676 0.149172 BFGS: 34 09:38:26 -10.199521 0.141504 BFGS: 35 09:38:26 -10.202968 0.133478 BFGS: 36 09:38:26 -10.206055 0.125245 BFGS: 37 09:38:26 -10.208820 0.116923 BFGS: 38 09:38:26 -10.211295 0.108609 BFGS: 39 09:38:26 -10.213511 0.100380 BFGS: 40 09:38:26 -10.215493 0.092294 BFGS: 41 09:38:26 -10.217267 0.084399 BFGS: 42 09:38:26 -10.218854 0.076731 BFGS: 43 09:38:26 -10.220272 0.069317 BFGS: 44 09:38:27 -10.221541 0.062177 BFGS: 45 09:38:27 -10.222674 0.055324 BFGS: 46 09:38:27 -10.223687 0.048766 BFGS: 47 09:38:27 -10.224592 0.042507 BFGS: 48 09:38:27 -10.225400 0.036548 BFGS: 49 09:38:27 -10.226122 0.030888 BFGS: 50 09:38:27 -10.226766 0.025522 BFGS: 51 09:38:27 -10.227341 0.020444 BFGS: 52 09:38:27 -10.227854 0.015649 BFGS: 53 09:38:27 -10.228312 0.011130 BFGS: 54 09:38:27 -10.228720 0.006881 BFGS: 55 09:38:27 -10.229085 0.004069 BFGS: 56 09:38:27 -10.229409 0.003194 BFGS: 57 09:38:27 -10.229698 0.004331 BFGS: 58 09:38:27 -10.229956 0.007560 BFGS: 59 09:38:27 -10.230185 0.010543 BFGS: 60 09:38:27 -10.230389 0.013277 BFGS: 61 09:38:27 -10.230571 0.015758 BFGS: 62 09:38:27 -10.230733 0.017980 BFGS: 63 09:38:27 -10.230877 0.019934 BFGS: 64 09:38:27 -10.231005 0.021609 BFGS: 65 09:38:27 -10.231118 0.022992 BFGS: 66 09:38:27 -10.231219 0.024070 BFGS: 67 09:38:27 -10.231309 0.024831 BFGS: 68 09:38:27 -10.231389 0.025265 BFGS: 69 09:38:27 -10.231460 0.025369 BFGS: 70 09:38:27 -10.231523 0.025148 BFGS: 71 09:38:27 -10.231579 0.024616 BFGS: 72 09:38:27 -10.231628 0.023798 BFGS: 73 09:38:27 -10.231672 0.022732 BFGS: 74 09:38:27 -10.231711 0.021463 BFGS: 75 09:38:27 -10.231746 0.020043 BFGS: 76 09:38:27 -10.231777 0.018523 BFGS: 77 09:38:27 -10.231804 0.016954 BFGS: 78 09:38:27 -10.231827 0.015389 BFGS: 79 09:38:27 -10.231849 0.013814 BFGS: 80 09:38:27 -10.231867 0.012673 BFGS: 81 09:38:27 -10.231886 0.012938 BFGS: 82 09:38:27 -10.231900 0.017701 BFGS: 83 09:38:27 -10.231875 0.091233 BFGS: 84 09:38:27 -10.231918 0.017915 BFGS: 85 09:38:27 -10.231926 0.026628 BFGS: 86 09:38:27 -10.231929 0.021049 BFGS: 87 09:38:27 -10.231937 0.024598 BFGS: 88 09:38:27 -10.231945 0.018986 BFGS: 89 09:38:27 -10.231953 0.011303 BFGS: 90 09:38:27 -10.231957 0.026389 BFGS: 91 09:38:27 -10.231963 0.016584 BFGS: 92 09:38:27 -10.231968 0.002795 BFGS: 93 09:38:27 -10.231969 0.027562 BFGS: 94 09:38:27 -10.231972 0.008326 BFGS: 95 09:38:27 -10.231976 0.012639 BFGS: 96 09:38:27 -10.231978 0.026275 BFGS: 97 09:38:27 -10.231982 0.012239 BFGS: 98 09:38:27 -10.231983 0.003026 BFGS: 99 09:38:27 -10.231985 0.010971 BFGS: 100 09:38:27 -10.231985 0.016939 BFGS: 101 09:38:27 -10.231987 0.004980 BFGS: 102 09:38:27 -10.231987 0.019785 BFGS: 103 09:38:27 -10.231989 0.001278 BFGS: 104 09:38:27 -10.231989 0.003309 BFGS: 105 09:38:27 -10.231989 0.020683 BFGS: 106 09:38:27 -10.231990 0.001775 BFGS: 107 09:38:27 -10.231991 0.002213 BFGS: 108 09:38:27 -10.231991 0.017199 BFGS: 109 09:38:27 -10.231991 0.001483 BFGS: 110 09:38:27 -10.231992 0.002335 BFGS: 111 09:38:27 -10.231992 0.017920 BFGS: 112 09:38:27 -10.231992 0.001245 BFGS: 113 09:38:27 -10.231993 0.002137 BFGS: 114 09:38:27 -10.231993 0.018034 BFGS: 115 09:38:27 -10.231993 0.001323 BFGS: 116 09:38:27 -10.231993 0.002179 BFGS: 117 09:38:27 -10.231993 0.018243 BFGS: 118 09:38:27 -10.231994 0.001494 BFGS: 119 09:38:27 -10.231994 0.002224 BFGS: 120 09:38:27 -10.231994 0.018212 BFGS: 121 09:38:27 -10.231994 0.001588 BFGS: 122 09:38:27 -10.231994 0.002223 BFGS: 123 09:38:27 -10.231994 0.018147 BFGS: 124 09:38:27 -10.231995 0.001615 BFGS: 125 09:38:27 -10.231995 0.002176 BFGS: 126 09:38:27 -10.231994 0.018056 BFGS: 127 09:38:27 -10.231995 0.001601 BFGS: 128 09:38:27 -10.231995 0.002107 BFGS: 129 09:38:27 -10.231995 0.017972 BFGS: 130 09:38:27 -10.231995 0.001572 BFGS: 131 09:38:27 -10.231995 0.002033 BFGS: 132 09:38:27 -10.231995 0.017892 BFGS: 133 09:38:28 -10.231996 0.001540 BFGS: 134 09:38:28 -10.231996 0.001963 BFGS: 135 09:38:28 -10.231995 0.017815 BFGS: 136 09:38:28 -10.231996 0.001509 BFGS: 137 09:38:28 -10.231996 0.001898 BFGS: 138 09:38:28 -10.231995 0.017736 BFGS: 139 09:38:28 -10.231996 0.001480 BFGS: 140 09:38:28 -10.231996 0.001838 BFGS: 141 09:38:28 -10.231996 0.017657 BFGS: 142 09:38:28 -10.231996 0.001451 BFGS: 143 09:38:28 -10.231996 0.001781 BFGS: 144 09:38:28 -10.231996 0.017578 BFGS: 145 09:38:28 -10.231996 0.001422 BFGS: 146 09:38:28 -10.231997 0.001728 BFGS: 147 09:38:28 -10.231996 0.017499 BFGS: 148 09:38:28 -10.231997 0.001393 BFGS: 149 09:38:28 -10.231997 0.001677 BFGS: 150 09:38:28 -10.231996 0.017421 BFGS: 151 09:38:28 -10.231997 0.001363 BFGS: 152 09:38:28 -10.231997 0.001628 BFGS: 153 09:38:28 -10.231996 0.017344 BFGS: 154 09:38:28 -10.231997 0.001334 BFGS: 155 09:38:28 -10.231997 0.001581 BFGS: 156 09:38:28 -10.231996 0.017270 BFGS: 157 09:38:28 -10.231997 0.001306 BFGS: 158 09:38:28 -10.231997 0.001537 BFGS: 159 09:38:28 -10.231997 0.017197 BFGS: 160 09:38:28 -10.231997 0.001278 BFGS: 161 09:38:28 -10.231997 0.001494 BFGS: 162 09:38:28 -10.231997 0.017127 BFGS: 163 09:38:28 -10.231997 0.001250 BFGS: 164 09:38:28 -10.231997 0.001454 BFGS: 165 09:38:28 -10.231997 0.017059 BFGS: 166 09:38:28 -10.231997 0.001223 BFGS: 167 09:38:28 -10.231997 0.001415 BFGS: 168 09:38:28 -10.231997 0.016993 BFGS: 169 09:38:28 -10.231997 0.001198 BFGS: 170 09:38:28 -10.231998 0.001379 BFGS: 171 09:38:28 -10.231997 0.016928 BFGS: 172 09:38:28 -10.231998 0.001173 BFGS: 173 09:38:28 -10.231998 0.001344 BFGS: 174 09:38:28 -10.231997 0.016866 BFGS: 175 09:38:28 -10.231998 0.001149 BFGS: 176 09:38:28 -10.231998 0.001312 BFGS: 177 09:38:28 -10.231997 0.016816 BFGS: 178 09:38:28 -10.231998 0.001133 BFGS: 179 09:38:28 -10.231998 0.001297 BFGS: 180 09:38:28 -10.231997 0.016843 BFGS: 181 09:38:28 -10.231998 0.001143 BFGS: 182 09:38:28 -10.231998 0.001321 BFGS: 183 09:38:28 -10.231997 0.016995 BFGS: 184 09:38:28 -10.231998 0.001203 BFGS: 185 09:38:28 -10.231998 0.001409 BFGS: 186 09:38:28 -10.231997 0.017319 BFGS: 187 09:38:28 -10.231998 0.001344 BFGS: 188 09:38:28 -10.231998 0.001621 BFGS: 189 09:38:28 -10.231998 0.018212 BFGS: 190 09:38:28 -10.231998 0.001700 BFGS: 191 09:38:28 -10.231998 0.002193 BFGS: 192 09:38:28 -10.231998 0.019852 BFGS: 193 09:38:28 -10.231998 0.002318 BFGS: 194 09:38:28 -10.231998 0.003240 BFGS: 195 09:38:28 -10.231998 0.021804 BFGS: 196 09:38:28 -10.231999 0.003514 BFGS: 197 09:38:28 -10.231999 0.004966 BFGS: 198 09:38:28 -10.231998 0.024355 BFGS: 199 09:38:28 -10.231999 0.004169 BFGS: 200 09:38:28 -10.232000 0.004530 BFGS: 201 09:38:28 -10.231999 0.019597 BFGS: 202 09:38:28 -10.232000 0.002955 BFGS: 203 09:38:28 -10.232000 0.001470 BFGS: 204 09:38:28 -10.232000 0.000058 BFGS: 205 09:38:28 -10.232000 0.000056 BFGS: 206 09:38:28 -10.232000 0.000002 BFGS: 207 09:38:28 -10.232000 0.000000 Minimization converged after 207 steps. Maximum force component: 2.2838369687231994e-13 eV/Angstrom Maximum stress component: 7.4484003589332895e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.91256316e-03 0.00000000e+00 9.44762990e-01] [9.94087437e-01 1.05701558e-32 5.52370103e-02] [5.05912563e-01 5.00000000e-01 9.44762990e-01] [4.94087437e-01 5.00000000e-01 5.52370103e-02]] cellpar = Cell([[10.007503537664144, -1.1943794104002065e-18, -0.07271516095538494], [-1.408378585242751e-18, 9.32887038572048, 3.1610543963661434e-17], [-7.76287999133142, 2.7529387429416008e-17, 6.467001538892458]]) forces = [[-2.28383697e-13 7.15136275e-31 1.67420124e-13] [ 2.28383697e-13 -7.15136275e-31 -1.67420124e-13] [-2.28383697e-13 7.15136275e-31 1.67420124e-13] [ 2.28383697e-13 -7.15136275e-31 -1.67420124e-13]] stress = [ 7.44840036e-16 2.26511034e-51 4.00194111e-16 -9.33413187e-35 -5.46016777e-16 1.27332746e-34] energy per atom = -2.5579999900894785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1