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 15:28:32 -10.121211 1.567163 BFGS: 1 15:28:33 -10.107676 2.046047 BFGS: 2 15:28:33 -10.158323 0.161176 BFGS: 3 15:28:33 -10.158892 0.086509 BFGS: 4 15:28:33 -10.159375 0.105452 BFGS: 5 15:28:33 -10.160855 0.222636 BFGS: 6 15:28:33 -10.164152 0.445047 BFGS: 7 15:28:33 -10.170083 0.658031 BFGS: 8 15:28:33 -10.176420 0.742153 BFGS: 9 15:28:33 -10.183196 0.741657 BFGS: 10 15:28:33 -10.190002 0.685831 BFGS: 11 15:28:33 -10.196355 0.600190 BFGS: 12 15:28:33 -10.201925 0.506429 BFGS: 13 15:28:33 -10.206620 0.418911 BFGS: 14 15:28:33 -10.210511 0.344396 BFGS: 15 15:28:33 -10.213732 0.284373 BFGS: 16 15:28:33 -10.216414 0.237530 BFGS: 17 15:28:33 -10.218667 0.201448 BFGS: 18 15:28:33 -10.220573 0.173565 BFGS: 19 15:28:33 -10.222195 0.151653 BFGS: 20 15:28:33 -10.223580 0.133997 BFGS: 21 15:28:33 -10.224768 0.119377 BFGS: 22 15:28:33 -10.225795 0.106731 BFGS: 23 15:28:33 -10.226751 0.098535 BFGS: 24 15:28:33 -10.227731 0.101319 BFGS: 25 15:28:33 -10.228796 0.097134 BFGS: 26 15:28:33 -10.229725 0.095668 BFGS: 27 15:28:33 -10.230201 0.061089 BFGS: 28 15:28:33 -10.230276 0.010323 BFGS: 29 15:28:33 -10.230314 0.012451 BFGS: 30 15:28:33 -10.230350 0.013013 BFGS: 31 15:28:33 -10.230426 0.016763 BFGS: 32 15:28:33 -10.230564 0.018106 BFGS: 33 15:28:33 -10.230744 0.015995 BFGS: 34 15:28:33 -10.230912 0.020256 BFGS: 35 15:28:33 -10.231057 0.023633 BFGS: 36 15:28:33 -10.231183 0.025544 BFGS: 37 15:28:33 -10.231292 0.026301 BFGS: 38 15:28:33 -10.231387 0.026147 BFGS: 39 15:28:33 -10.231469 0.025319 BFGS: 40 15:28:33 -10.231540 0.024025 BFGS: 41 15:28:33 -10.231602 0.022434 BFGS: 42 15:28:33 -10.231655 0.020677 BFGS: 43 15:28:33 -10.231702 0.018844 BFGS: 44 15:28:33 -10.231742 0.017000 BFGS: 45 15:28:33 -10.231776 0.015183 BFGS: 46 15:28:33 -10.231806 0.013419 BFGS: 47 15:28:33 -10.231832 0.011718 BFGS: 48 15:28:33 -10.231855 0.010083 BFGS: 49 15:28:33 -10.231874 0.008508 BFGS: 50 15:28:33 -10.231891 0.006985 BFGS: 51 15:28:33 -10.231905 0.005500 BFGS: 52 15:28:33 -10.231918 0.004037 BFGS: 53 15:28:33 -10.231928 0.002582 BFGS: 54 15:28:33 -10.231938 0.001116 BFGS: 55 15:28:33 -10.231946 0.000377 BFGS: 56 15:28:33 -10.231953 0.001890 BFGS: 57 15:28:33 -10.231959 0.003415 BFGS: 58 15:28:33 -10.231964 0.004929 BFGS: 59 15:28:33 -10.231969 0.006789 BFGS: 60 15:28:33 -10.231973 0.008057 BFGS: 61 15:28:33 -10.231977 0.005512 BFGS: 62 15:28:33 -10.231979 0.010233 BFGS: 63 15:28:33 -10.231982 0.009470 BFGS: 64 15:28:33 -10.231984 0.006947 BFGS: 65 15:28:33 -10.231986 0.007878 BFGS: 66 15:28:33 -10.231988 0.001437 BFGS: 67 15:28:33 -10.231989 0.008959 BFGS: 68 15:28:33 -10.231990 0.009761 BFGS: 69 15:28:33 -10.231991 0.000333 BFGS: 70 15:28:33 -10.231992 0.010531 BFGS: 71 15:28:33 -10.231992 0.003547 BFGS: 72 15:28:33 -10.231993 0.004129 BFGS: 73 15:28:33 -10.231994 0.012039 BFGS: 74 15:28:33 -10.231992 0.029023 BFGS: 75 15:28:33 -10.231995 0.011593 BFGS: 76 15:28:33 -10.231995 0.009767 BFGS: 77 15:28:33 -10.231996 0.000711 BFGS: 78 15:28:33 -10.231996 0.000112 BFGS: 79 15:28:33 -10.231996 0.003092 BFGS: 80 15:28:33 -10.231996 0.008189 BFGS: 81 15:28:33 -10.231997 0.002297 BFGS: 82 15:28:33 -10.231997 0.000974 BFGS: 83 15:28:33 -10.231997 0.006141 BFGS: 84 15:28:33 -10.231997 0.000618 BFGS: 85 15:28:33 -10.231997 0.001091 BFGS: 86 15:28:33 -10.231997 0.008986 BFGS: 87 15:28:33 -10.231997 0.000257 BFGS: 88 15:28:33 -10.231997 0.000647 BFGS: 89 15:28:33 -10.231997 0.008768 BFGS: 90 15:28:33 -10.231997 0.000407 BFGS: 91 15:28:33 -10.231997 0.000844 BFGS: 92 15:28:33 -10.231997 0.009290 BFGS: 93 15:28:33 -10.231998 0.000692 BFGS: 94 15:28:33 -10.231998 0.001000 BFGS: 95 15:28:33 -10.231997 0.009191 BFGS: 96 15:28:33 -10.231998 0.000815 BFGS: 97 15:28:33 -10.231998 0.001072 BFGS: 98 15:28:33 -10.231998 0.009176 BFGS: 99 15:28:33 -10.231998 0.000859 BFGS: 100 15:28:33 -10.231998 0.001078 BFGS: 101 15:28:33 -10.231998 0.009124 BFGS: 102 15:28:33 -10.231998 0.000874 BFGS: 103 15:28:33 -10.231998 0.001101 BFGS: 104 15:28:33 -10.231998 0.009255 BFGS: 105 15:28:33 -10.231998 0.000979 BFGS: 106 15:28:33 -10.231998 0.001287 BFGS: 107 15:28:33 -10.231998 0.010034 BFGS: 108 15:28:33 -10.231998 0.001487 BFGS: 109 15:28:33 -10.231998 0.002141 BFGS: 110 15:28:33 -10.231998 0.010438 BFGS: 111 15:28:33 -10.231999 0.005598 BFGS: 112 15:28:33 -10.232000 0.009708 BFGS: 113 15:28:33 -10.232000 0.001081 BFGS: 114 15:28:33 -10.232000 0.000059 BFGS: 115 15:28:33 -10.232000 0.000004 BFGS: 116 15:28:33 -10.232000 0.000000 Minimization converged after 116 steps. Maximum force component: 3.646648923667522e-10 eV/Angstrom Maximum stress component: 1.2868396125184712e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.32216719e-02 2.81582051e-34 7.34745449e-02] [9.86778328e-01 1.53710672e-33 9.26525455e-01] [5.13221672e-01 5.00000000e-01 7.34745449e-02] [4.86778328e-01 5.00000000e-01 9.26525455e-01]] cellpar = Cell([[11.376324263179843, 1.084594382637243e-18, 0.10481129459168184], [8.424133865728485e-19, 7.267155557404283, -1.793386559845529e-18], [-7.201580085226481, 7.4824036894766695e-19, 6.402436756120937]]) forces = [[-2.92718967e-10 5.35763001e-29 3.64664892e-10] [ 2.92718967e-10 -5.35763001e-29 -3.64664892e-10] [-2.92718967e-10 5.35763001e-29 3.64664892e-10] [ 2.92718967e-10 -5.35763001e-29 -3.64664892e-10]] stress = [-8.29160299e-13 -5.66781227e-50 -1.28683961e-12 -1.39144193e-31 1.03295544e-12 1.11691992e-31] energy per atom = -2.5579999900894776 =============================================== ==== 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 15:28:34 -9.204091 1.357427 BFGS: 1 15:28:34 -9.223487 1.401644 BFGS: 2 15:28:34 -9.269450 0.786372 BFGS: 3 15:28:34 -9.318712 0.743821 BFGS: 4 15:28:34 -9.396814 0.991616 BFGS: 5 15:28:34 -9.469977 1.203761 BFGS: 6 15:28:34 -9.540027 1.275331 BFGS: 7 15:28:34 -9.606606 1.257556 BFGS: 8 15:28:34 -9.668968 1.181669 BFGS: 9 15:28:34 -9.726502 1.070054 BFGS: 10 15:28:34 -9.778915 0.939280 BFGS: 11 15:28:34 -9.826221 0.801361 BFGS: 12 15:28:34 -9.868660 0.664728 BFGS: 13 15:28:34 -9.906607 0.534878 BFGS: 14 15:28:34 -9.940487 0.415157 BFGS: 15 15:28:34 -9.970732 0.307415 BFGS: 16 15:28:34 -9.997746 0.216061 BFGS: 17 15:28:34 -10.021901 0.195550 BFGS: 18 15:28:34 -10.043522 0.176913 BFGS: 19 15:28:34 -10.062898 0.159996 BFGS: 20 15:28:34 -10.080277 0.144652 BFGS: 21 15:28:34 -10.095879 0.147302 BFGS: 22 15:28:34 -10.109893 0.147644 BFGS: 23 15:28:34 -10.122485 0.145935 BFGS: 24 15:28:34 -10.133801 0.152658 BFGS: 25 15:28:34 -10.143972 0.163774 BFGS: 26 15:28:34 -10.153112 0.170514 BFGS: 27 15:28:34 -10.161323 0.173663 BFGS: 28 15:28:34 -10.168699 0.173906 BFGS: 29 15:28:35 -10.175321 0.171832 BFGS: 30 15:28:35 -10.181266 0.167939 BFGS: 31 15:28:35 -10.186600 0.162646 BFGS: 32 15:28:35 -10.191385 0.156295 BFGS: 33 15:28:35 -10.195676 0.149172 BFGS: 34 15:28:35 -10.199521 0.141504 BFGS: 35 15:28:35 -10.202968 0.133478 BFGS: 36 15:28:35 -10.206055 0.125245 BFGS: 37 15:28:35 -10.208820 0.116923 BFGS: 38 15:28:35 -10.211295 0.108609 BFGS: 39 15:28:35 -10.213511 0.100380 BFGS: 40 15:28:35 -10.215493 0.092294 BFGS: 41 15:28:35 -10.217267 0.084399 BFGS: 42 15:28:35 -10.218854 0.076731 BFGS: 43 15:28:35 -10.220272 0.069317 BFGS: 44 15:28:35 -10.221541 0.062177 BFGS: 45 15:28:35 -10.222674 0.055324 BFGS: 46 15:28:35 -10.223687 0.048766 BFGS: 47 15:28:35 -10.224592 0.042507 BFGS: 48 15:28:35 -10.225400 0.036548 BFGS: 49 15:28:35 -10.226122 0.030888 BFGS: 50 15:28:35 -10.226766 0.025522 BFGS: 51 15:28:35 -10.227341 0.020444 BFGS: 52 15:28:35 -10.227854 0.015649 BFGS: 53 15:28:35 -10.228312 0.011130 BFGS: 54 15:28:35 -10.228720 0.006881 BFGS: 55 15:28:35 -10.229085 0.004069 BFGS: 56 15:28:35 -10.229409 0.003194 BFGS: 57 15:28:35 -10.229698 0.004331 BFGS: 58 15:28:35 -10.229956 0.007560 BFGS: 59 15:28:35 -10.230185 0.010543 BFGS: 60 15:28:35 -10.230389 0.013277 BFGS: 61 15:28:35 -10.230571 0.015758 BFGS: 62 15:28:35 -10.230733 0.017980 BFGS: 63 15:28:35 -10.230877 0.019934 BFGS: 64 15:28:35 -10.231005 0.021609 BFGS: 65 15:28:35 -10.231118 0.022992 BFGS: 66 15:28:35 -10.231219 0.024070 BFGS: 67 15:28:35 -10.231309 0.024831 BFGS: 68 15:28:35 -10.231389 0.025265 BFGS: 69 15:28:35 -10.231460 0.025369 BFGS: 70 15:28:35 -10.231523 0.025148 BFGS: 71 15:28:35 -10.231579 0.024616 BFGS: 72 15:28:35 -10.231628 0.023798 BFGS: 73 15:28:35 -10.231672 0.022732 BFGS: 74 15:28:35 -10.231711 0.021463 BFGS: 75 15:28:35 -10.231746 0.020043 BFGS: 76 15:28:35 -10.231777 0.018523 BFGS: 77 15:28:35 -10.231804 0.016954 BFGS: 78 15:28:35 -10.231827 0.015389 BFGS: 79 15:28:35 -10.231849 0.013812 BFGS: 80 15:28:35 -10.231867 0.012687 BFGS: 81 15:28:35 -10.231886 0.012796 BFGS: 82 15:28:35 -10.231900 0.019004 BFGS: 83 15:28:35 -10.231883 0.079837 BFGS: 84 15:28:35 -10.231918 0.016610 BFGS: 85 15:28:35 -10.231926 0.027842 BFGS: 86 15:28:35 -10.231929 0.020362 BFGS: 87 15:28:35 -10.231937 0.018648 BFGS: 88 15:28:35 -10.231944 0.023712 BFGS: 89 15:28:35 -10.231952 0.015604 BFGS: 90 15:28:35 -10.231958 0.017359 BFGS: 91 15:28:35 -10.231964 0.008651 BFGS: 92 15:28:35 -10.231968 0.014611 BFGS: 93 15:28:35 -10.231969 0.026739 BFGS: 94 15:28:35 -10.231973 0.012241 BFGS: 95 15:28:35 -10.231976 0.017706 BFGS: 96 15:28:35 -10.231979 0.020425 BFGS: 97 15:28:35 -10.231983 0.011143 BFGS: 98 15:28:35 -10.231984 0.017898 BFGS: 99 15:28:35 -10.231985 0.001645 BFGS: 100 15:28:35 -10.231986 0.003780 BFGS: 101 15:28:35 -10.231986 0.019613 BFGS: 102 15:28:35 -10.231987 0.004619 BFGS: 103 15:28:35 -10.231988 0.003206 BFGS: 104 15:28:35 -10.231988 0.016836 BFGS: 105 15:28:35 -10.231989 0.002982 BFGS: 106 15:28:35 -10.231990 0.003205 BFGS: 107 15:28:35 -10.231990 0.019161 BFGS: 108 15:28:35 -10.231991 0.000919 BFGS: 109 15:28:35 -10.231991 0.001874 BFGS: 110 15:28:35 -10.231991 0.017943 BFGS: 111 15:28:35 -10.231992 0.001164 BFGS: 112 15:28:35 -10.231992 0.002180 BFGS: 113 15:28:35 -10.231992 0.018083 BFGS: 114 15:28:35 -10.231993 0.001437 BFGS: 115 15:28:35 -10.231993 0.002294 BFGS: 116 15:28:35 -10.231993 0.018045 BFGS: 117 15:28:35 -10.231993 0.001542 BFGS: 118 15:28:35 -10.231994 0.002298 BFGS: 119 15:28:35 -10.231993 0.018037 BFGS: 120 15:28:35 -10.231994 0.001574 BFGS: 121 15:28:35 -10.231994 0.002248 BFGS: 122 15:28:35 -10.231994 0.017997 BFGS: 123 15:28:35 -10.231994 0.001577 BFGS: 124 15:28:35 -10.231995 0.002184 BFGS: 125 15:28:35 -10.231994 0.017952 BFGS: 126 15:28:35 -10.231995 0.001571 BFGS: 127 15:28:35 -10.231995 0.002120 BFGS: 128 15:28:35 -10.231995 0.017890 BFGS: 129 15:28:35 -10.231995 0.001559 BFGS: 130 15:28:35 -10.231995 0.002057 BFGS: 131 15:28:35 -10.231995 0.017818 BFGS: 132 15:28:35 -10.231995 0.001542 BFGS: 133 15:28:35 -10.231996 0.001995 BFGS: 134 15:28:35 -10.231995 0.017738 BFGS: 135 15:28:35 -10.231996 0.001520 BFGS: 136 15:28:35 -10.231996 0.001933 BFGS: 137 15:28:35 -10.231995 0.017655 BFGS: 138 15:28:35 -10.231996 0.001494 BFGS: 139 15:28:35 -10.231996 0.001873 BFGS: 140 15:28:35 -10.231996 0.017571 BFGS: 141 15:28:35 -10.231996 0.001466 BFGS: 142 15:28:35 -10.231996 0.001815 BFGS: 143 15:28:35 -10.231996 0.017487 BFGS: 144 15:28:35 -10.231996 0.001437 BFGS: 145 15:28:35 -10.231996 0.001759 BFGS: 146 15:28:35 -10.231996 0.017405 BFGS: 147 15:28:35 -10.231997 0.001407 BFGS: 148 15:28:35 -10.231997 0.001706 BFGS: 149 15:28:35 -10.231996 0.017324 BFGS: 150 15:28:35 -10.231997 0.001377 BFGS: 151 15:28:35 -10.231997 0.001655 BFGS: 152 15:28:35 -10.231996 0.017246 BFGS: 153 15:28:35 -10.231997 0.001347 BFGS: 154 15:28:35 -10.231997 0.001606 BFGS: 155 15:28:35 -10.231996 0.017169 BFGS: 156 15:28:35 -10.231997 0.001318 BFGS: 157 15:28:35 -10.231997 0.001560 BFGS: 158 15:28:35 -10.231997 0.017095 BFGS: 159 15:28:35 -10.231997 0.001289 BFGS: 160 15:28:35 -10.231997 0.001516 BFGS: 161 15:28:35 -10.231997 0.017022 BFGS: 162 15:28:35 -10.231997 0.001262 BFGS: 163 15:28:35 -10.231997 0.001475 BFGS: 164 15:28:35 -10.231997 0.016951 BFGS: 165 15:28:35 -10.231997 0.001235 BFGS: 166 15:28:35 -10.231997 0.001435 BFGS: 167 15:28:35 -10.231997 0.016883 BFGS: 168 15:28:35 -10.231997 0.001209 BFGS: 169 15:28:35 -10.231997 0.001397 BFGS: 170 15:28:35 -10.231997 0.016816 BFGS: 171 15:28:35 -10.231998 0.001183 BFGS: 172 15:28:35 -10.231998 0.001361 BFGS: 173 15:28:35 -10.231997 0.016752 BFGS: 174 15:28:35 -10.231998 0.001159 BFGS: 175 15:28:35 -10.231998 0.001327 BFGS: 176 15:28:36 -10.231997 0.016692 BFGS: 177 15:28:36 -10.231998 0.001139 BFGS: 178 15:28:36 -10.231998 0.001305 BFGS: 179 15:28:36 -10.231997 0.016690 BFGS: 180 15:28:36 -10.231998 0.001140 BFGS: 181 15:28:36 -10.231998 0.001317 BFGS: 182 15:28:36 -10.231997 0.016809 BFGS: 183 15:28:36 -10.231998 0.001187 BFGS: 184 15:28:36 -10.231998 0.001390 BFGS: 185 15:28:36 -10.231997 0.017084 BFGS: 186 15:28:36 -10.231998 0.001309 BFGS: 187 15:28:36 -10.231998 0.001568 BFGS: 188 15:28:36 -10.231998 0.017805 BFGS: 189 15:28:36 -10.231998 0.001606 BFGS: 190 15:28:36 -10.231998 0.002050 BFGS: 191 15:28:36 -10.231998 0.018540 BFGS: 192 15:28:36 -10.231998 0.001639 BFGS: 193 15:28:36 -10.231998 0.002712 BFGS: 194 15:28:36 -10.231999 0.020315 BFGS: 195 15:28:36 -10.231999 0.002638 BFGS: 196 15:28:36 -10.231999 0.004345 BFGS: 197 15:28:36 -10.231998 0.022252 BFGS: 198 15:28:36 -10.232000 0.001808 BFGS: 199 15:28:36 -10.232000 0.001737 BFGS: 200 15:28:36 -10.232000 0.000636 BFGS: 201 15:28:36 -10.232000 0.000008 BFGS: 202 15:28:36 -10.232000 0.000000 Minimization converged after 202 steps. Maximum force component: 8.631421993870496e-11 eV/Angstrom Maximum stress component: 2.815704515563346e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.97182045e-03 2.06430004e-34 9.44815519e-01] [9.94028180e-01 0.00000000e+00 5.51844814e-02] [5.05971820e-01 5.00000000e-01 9.44815519e-01] [4.94028180e-01 5.00000000e-01 5.51844814e-02]] cellpar = Cell([[10.00816724550938, 6.408606964017185e-19, -0.07290377666770077], [1.0467715324223613e-18, 9.329699683433244, 1.9289587523337863e-17], [-7.7635065762045325, 9.76331848547832e-18, 6.467522369310308]]) forces = [[ 8.63142199e-11 -9.45825638e-29 -6.31795973e-11] [-8.63142199e-11 9.45825638e-29 6.31795973e-11] [ 8.63142199e-11 -9.45825638e-29 -6.31795973e-11] [-8.63142199e-11 9.45825638e-29 6.31795973e-11]] stress = [-2.81570452e-13 -8.82959362e-49 -1.50860392e-13 -2.61807310e-32 2.06101705e-13 3.57673991e-32] energy per atom = -2.557999990089479 =============================================== 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