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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== 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 15:29:06 -10.121211 1.567163 BFGS: 1 15:29:06 -10.107676 2.046047 BFGS: 2 15:29:06 -10.158323 0.161176 BFGS: 3 15:29:06 -10.158892 0.086509 BFGS: 4 15:29:06 -10.159375 0.105452 BFGS: 5 15:29:06 -10.160855 0.222636 BFGS: 6 15:29:06 -10.164152 0.445047 BFGS: 7 15:29:06 -10.170083 0.658031 BFGS: 8 15:29:06 -10.176420 0.742153 BFGS: 9 15:29:06 -10.183196 0.741658 BFGS: 10 15:29:06 -10.190002 0.685831 BFGS: 11 15:29:06 -10.196355 0.600190 BFGS: 12 15:29:06 -10.201925 0.506430 BFGS: 13 15:29:06 -10.206620 0.418911 BFGS: 14 15:29:06 -10.210511 0.344396 BFGS: 15 15:29:06 -10.213732 0.284373 BFGS: 16 15:29:06 -10.216414 0.237530 BFGS: 17 15:29:06 -10.218667 0.201448 BFGS: 18 15:29:06 -10.220573 0.173565 BFGS: 19 15:29:06 -10.222195 0.151653 BFGS: 20 15:29:06 -10.223580 0.133997 BFGS: 21 15:29:06 -10.224768 0.119377 BFGS: 22 15:29:06 -10.225795 0.106731 BFGS: 23 15:29:06 -10.226751 0.098535 BFGS: 24 15:29:06 -10.227731 0.101319 BFGS: 25 15:29:06 -10.228796 0.097134 BFGS: 26 15:29:06 -10.229725 0.095668 BFGS: 27 15:29:06 -10.230201 0.061089 BFGS: 28 15:29:06 -10.230276 0.010323 BFGS: 29 15:29:06 -10.230314 0.012451 BFGS: 30 15:29:06 -10.230350 0.013013 BFGS: 31 15:29:06 -10.230426 0.016763 BFGS: 32 15:29:06 -10.230564 0.018106 BFGS: 33 15:29:06 -10.230744 0.015995 BFGS: 34 15:29:06 -10.230912 0.020256 BFGS: 35 15:29:06 -10.231057 0.023633 BFGS: 36 15:29:06 -10.231183 0.025544 BFGS: 37 15:29:06 -10.231292 0.026301 BFGS: 38 15:29:06 -10.231387 0.026147 BFGS: 39 15:29:06 -10.231469 0.025319 BFGS: 40 15:29:06 -10.231540 0.024025 BFGS: 41 15:29:06 -10.231602 0.022434 BFGS: 42 15:29:06 -10.231655 0.020677 BFGS: 43 15:29:06 -10.231702 0.018844 BFGS: 44 15:29:06 -10.231742 0.017000 BFGS: 45 15:29:06 -10.231776 0.015183 BFGS: 46 15:29:06 -10.231806 0.013419 BFGS: 47 15:29:06 -10.231832 0.011718 BFGS: 48 15:29:06 -10.231855 0.010083 BFGS: 49 15:29:06 -10.231874 0.008508 BFGS: 50 15:29:06 -10.231891 0.006985 BFGS: 51 15:29:06 -10.231905 0.005500 BFGS: 52 15:29:06 -10.231918 0.004037 BFGS: 53 15:29:06 -10.231928 0.002582 BFGS: 54 15:29:06 -10.231938 0.001116 BFGS: 55 15:29:06 -10.231946 0.000377 BFGS: 56 15:29:06 -10.231953 0.001890 BFGS: 57 15:29:06 -10.231959 0.003415 BFGS: 58 15:29:06 -10.231964 0.004929 BFGS: 59 15:29:06 -10.231969 0.006789 BFGS: 60 15:29:06 -10.231973 0.008057 BFGS: 61 15:29:06 -10.231977 0.005512 BFGS: 62 15:29:06 -10.231979 0.010233 BFGS: 63 15:29:06 -10.231982 0.009470 BFGS: 64 15:29:06 -10.231984 0.006947 BFGS: 65 15:29:06 -10.231986 0.007878 BFGS: 66 15:29:06 -10.231988 0.001437 BFGS: 67 15:29:06 -10.231989 0.008958 BFGS: 68 15:29:06 -10.231990 0.009761 BFGS: 69 15:29:06 -10.231991 0.000332 BFGS: 70 15:29:06 -10.231992 0.010531 BFGS: 71 15:29:06 -10.231992 0.003547 BFGS: 72 15:29:06 -10.231993 0.004128 BFGS: 73 15:29:06 -10.231994 0.012038 BFGS: 74 15:29:06 -10.231992 0.029024 BFGS: 75 15:29:06 -10.231995 0.011594 BFGS: 76 15:29:06 -10.231995 0.009772 BFGS: 77 15:29:06 -10.231996 0.000715 BFGS: 78 15:29:06 -10.231996 0.000112 BFGS: 79 15:29:06 -10.231996 0.003076 BFGS: 80 15:29:06 -10.231996 0.008291 BFGS: 81 15:29:06 -10.231997 0.002286 BFGS: 82 15:29:06 -10.231997 0.001011 BFGS: 83 15:29:06 -10.231997 0.006111 BFGS: 84 15:29:06 -10.231997 0.000642 BFGS: 85 15:29:06 -10.231997 0.001092 BFGS: 86 15:29:06 -10.231997 0.008959 BFGS: 87 15:29:06 -10.231997 0.000226 BFGS: 88 15:29:06 -10.231997 0.000628 BFGS: 89 15:29:06 -10.231997 0.008786 BFGS: 90 15:29:06 -10.231997 0.000398 BFGS: 91 15:29:06 -10.231997 0.000837 BFGS: 92 15:29:06 -10.231997 0.009297 BFGS: 93 15:29:06 -10.231998 0.000691 BFGS: 94 15:29:06 -10.231998 0.001001 BFGS: 95 15:29:06 -10.231997 0.009199 BFGS: 96 15:29:06 -10.231998 0.000819 BFGS: 97 15:29:06 -10.231998 0.001076 BFGS: 98 15:29:06 -10.231998 0.009178 BFGS: 99 15:29:06 -10.231998 0.000863 BFGS: 100 15:29:06 -10.231998 0.001081 BFGS: 101 15:29:06 -10.231998 0.009124 BFGS: 102 15:29:06 -10.231998 0.000877 BFGS: 103 15:29:06 -10.231998 0.001103 BFGS: 104 15:29:06 -10.231998 0.009254 BFGS: 105 15:29:06 -10.231998 0.000981 BFGS: 106 15:29:06 -10.231998 0.001288 BFGS: 107 15:29:06 -10.231998 0.010037 BFGS: 108 15:29:06 -10.231998 0.001490 BFGS: 109 15:29:06 -10.231998 0.002146 BFGS: 110 15:29:06 -10.231998 0.010457 BFGS: 111 15:29:06 -10.231999 0.005562 BFGS: 112 15:29:06 -10.232000 0.009600 BFGS: 113 15:29:06 -10.232000 0.001060 BFGS: 114 15:29:06 -10.232000 0.000009 BFGS: 115 15:29:06 -10.232000 0.000001 BFGS: 116 15:29:06 -10.232000 0.000000 Minimization converged after 116 steps. Maximum force component: 8.413270080609436e-12 eV/Angstrom Maximum stress component: 2.9682500974456164e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.01321391 0. 0.07346596] [0.98678609 0. 0.92653404] [0.51321391 0.5 0.07346596] [0.48678609 0.5 0.92653404]] cellpar = Cell([[11.376877779246364, 3.0961623794652364e-18, 0.10482332956539382], [1.868043358894347e-18, 7.267526033079976, 3.54210542743472e-17], [-7.201926009519918, 3.389241289487679e-17, 6.402707269676836]]) forces = [[-6.75465239e-12 4.51340942e-29 8.41327008e-12] [ 6.75465239e-12 -4.51340942e-29 -8.41327008e-12] [-6.75465239e-12 4.51340942e-29 8.41327008e-12] [ 6.75465239e-12 -4.51340942e-29 -8.41327008e-12]] stress = [-1.91328551e-14 -2.68488399e-45 -2.96825010e-14 -7.11786505e-33 2.38308023e-14 5.71466081e-33] energy per atom = -2.557999990089478 =============================================== ==== 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 15:29:08 -9.204091 1.357427 BFGS: 1 15:29:08 -9.223487 1.401644 BFGS: 2 15:29:08 -9.269450 0.786372 BFGS: 3 15:29:08 -9.318712 0.743822 BFGS: 4 15:29:08 -9.396814 0.991616 BFGS: 5 15:29:08 -9.469977 1.203761 BFGS: 6 15:29:08 -9.540027 1.275331 BFGS: 7 15:29:08 -9.606606 1.257556 BFGS: 8 15:29:08 -9.668968 1.181668 BFGS: 9 15:29:08 -9.726502 1.070053 BFGS: 10 15:29:08 -9.778915 0.939280 BFGS: 11 15:29:08 -9.826221 0.801361 BFGS: 12 15:29:08 -9.868660 0.664728 BFGS: 13 15:29:08 -9.906607 0.534878 BFGS: 14 15:29:08 -9.940487 0.415157 BFGS: 15 15:29:08 -9.970732 0.307415 BFGS: 16 15:29:08 -9.997746 0.216061 BFGS: 17 15:29:08 -10.021901 0.195550 BFGS: 18 15:29:08 -10.043522 0.176913 BFGS: 19 15:29:08 -10.062898 0.159996 BFGS: 20 15:29:08 -10.080277 0.144652 BFGS: 21 15:29:08 -10.095879 0.147302 BFGS: 22 15:29:08 -10.109893 0.147644 BFGS: 23 15:29:08 -10.122485 0.145935 BFGS: 24 15:29:08 -10.133801 0.152658 BFGS: 25 15:29:08 -10.143972 0.163774 BFGS: 26 15:29:08 -10.153112 0.170514 BFGS: 27 15:29:08 -10.161323 0.173663 BFGS: 28 15:29:08 -10.168699 0.173906 BFGS: 29 15:29:08 -10.175321 0.171832 BFGS: 30 15:29:08 -10.181266 0.167939 BFGS: 31 15:29:08 -10.186600 0.162646 BFGS: 32 15:29:08 -10.191385 0.156295 BFGS: 33 15:29:08 -10.195676 0.149172 BFGS: 34 15:29:08 -10.199521 0.141504 BFGS: 35 15:29:08 -10.202968 0.133478 BFGS: 36 15:29:08 -10.206055 0.125245 BFGS: 37 15:29:08 -10.208820 0.116923 BFGS: 38 15:29:08 -10.211295 0.108609 BFGS: 39 15:29:08 -10.213511 0.100380 BFGS: 40 15:29:08 -10.215493 0.092294 BFGS: 41 15:29:08 -10.217267 0.084399 BFGS: 42 15:29:08 -10.218854 0.076731 BFGS: 43 15:29:08 -10.220272 0.069318 BFGS: 44 15:29:08 -10.221541 0.062177 BFGS: 45 15:29:08 -10.222674 0.055324 BFGS: 46 15:29:08 -10.223687 0.048766 BFGS: 47 15:29:08 -10.224592 0.042507 BFGS: 48 15:29:08 -10.225400 0.036548 BFGS: 49 15:29:08 -10.226122 0.030888 BFGS: 50 15:29:08 -10.226766 0.025522 BFGS: 51 15:29:08 -10.227341 0.020444 BFGS: 52 15:29:08 -10.227854 0.015649 BFGS: 53 15:29:08 -10.228312 0.011130 BFGS: 54 15:29:08 -10.228720 0.006881 BFGS: 55 15:29:08 -10.229085 0.004069 BFGS: 56 15:29:08 -10.229409 0.003194 BFGS: 57 15:29:08 -10.229698 0.004331 BFGS: 58 15:29:08 -10.229956 0.007560 BFGS: 59 15:29:08 -10.230185 0.010543 BFGS: 60 15:29:08 -10.230389 0.013277 BFGS: 61 15:29:08 -10.230571 0.015758 BFGS: 62 15:29:08 -10.230733 0.017980 BFGS: 63 15:29:08 -10.230877 0.019934 BFGS: 64 15:29:08 -10.231005 0.021609 BFGS: 65 15:29:08 -10.231118 0.022992 BFGS: 66 15:29:08 -10.231219 0.024070 BFGS: 67 15:29:08 -10.231309 0.024831 BFGS: 68 15:29:08 -10.231389 0.025265 BFGS: 69 15:29:08 -10.231460 0.025369 BFGS: 70 15:29:08 -10.231523 0.025148 BFGS: 71 15:29:08 -10.231579 0.024616 BFGS: 72 15:29:08 -10.231628 0.023798 BFGS: 73 15:29:08 -10.231672 0.022732 BFGS: 74 15:29:08 -10.231711 0.021463 BFGS: 75 15:29:08 -10.231746 0.020043 BFGS: 76 15:29:08 -10.231777 0.018523 BFGS: 77 15:29:08 -10.231804 0.016954 BFGS: 78 15:29:08 -10.231827 0.015389 BFGS: 79 15:29:08 -10.231849 0.013813 BFGS: 80 15:29:08 -10.231867 0.012681 BFGS: 81 15:29:08 -10.231886 0.012851 BFGS: 82 15:29:08 -10.231900 0.018489 BFGS: 83 15:29:08 -10.231880 0.084297 BFGS: 84 15:29:08 -10.231918 0.017034 BFGS: 85 15:29:08 -10.231926 0.027438 BFGS: 86 15:29:08 -10.231929 0.020599 BFGS: 87 15:29:08 -10.231937 0.021243 BFGS: 88 15:29:08 -10.231945 0.022390 BFGS: 89 15:29:08 -10.231953 0.009709 BFGS: 90 15:29:08 -10.231956 0.030415 BFGS: 91 15:29:08 -10.231963 0.015373 BFGS: 92 15:29:08 -10.231967 0.014017 BFGS: 93 15:29:08 -10.231971 0.018649 BFGS: 94 15:29:08 -10.231976 0.002124 BFGS: 95 15:29:08 -10.231975 0.036621 BFGS: 96 15:29:08 -10.231977 0.008444 BFGS: 97 15:29:08 -10.231978 0.009819 BFGS: 98 15:29:08 -10.231980 0.024739 BFGS: 99 15:29:08 -10.231981 0.010653 BFGS: 100 15:29:08 -10.231982 0.002355 BFGS: 101 15:29:08 -10.231984 0.005620 BFGS: 102 15:29:08 -10.231984 0.022957 BFGS: 103 15:29:08 -10.231986 0.004690 BFGS: 104 15:29:08 -10.231986 0.002938 BFGS: 105 15:29:08 -10.231987 0.016724 BFGS: 106 15:29:08 -10.231988 0.004107 BFGS: 107 15:29:08 -10.231989 0.004486 BFGS: 108 15:29:08 -10.231989 0.019794 BFGS: 109 15:29:08 -10.231990 0.000840 BFGS: 110 15:29:08 -10.231991 0.001979 BFGS: 111 15:29:08 -10.231991 0.018335 BFGS: 112 15:29:08 -10.231991 0.001291 BFGS: 113 15:29:08 -10.231992 0.002202 BFGS: 114 15:29:08 -10.231992 0.017661 BFGS: 115 15:29:08 -10.231992 0.001446 BFGS: 116 15:29:08 -10.231993 0.002309 BFGS: 117 15:29:08 -10.231993 0.017731 BFGS: 118 15:29:08 -10.231993 0.001461 BFGS: 119 15:29:08 -10.231993 0.002254 BFGS: 120 15:29:08 -10.231993 0.017748 BFGS: 121 15:29:08 -10.231994 0.001476 BFGS: 122 15:29:08 -10.231994 0.002208 BFGS: 123 15:29:08 -10.231994 0.017787 BFGS: 124 15:29:08 -10.231994 0.001516 BFGS: 125 15:29:08 -10.231994 0.002171 BFGS: 126 15:29:08 -10.231994 0.017756 BFGS: 127 15:29:08 -10.231995 0.001544 BFGS: 128 15:29:08 -10.231995 0.002130 BFGS: 129 15:29:08 -10.231995 0.017695 BFGS: 130 15:29:08 -10.231995 0.001553 BFGS: 131 15:29:08 -10.231995 0.002078 BFGS: 132 15:29:08 -10.231995 0.017612 BFGS: 133 15:29:08 -10.231995 0.001543 BFGS: 134 15:29:08 -10.231995 0.002019 BFGS: 135 15:29:08 -10.231995 0.017523 BFGS: 136 15:29:08 -10.231996 0.001523 BFGS: 137 15:29:08 -10.231996 0.001956 BFGS: 138 15:29:08 -10.231995 0.017433 BFGS: 139 15:29:08 -10.231996 0.001496 BFGS: 140 15:29:08 -10.231996 0.001893 BFGS: 141 15:29:08 -10.231996 0.017344 BFGS: 142 15:29:08 -10.231996 0.001467 BFGS: 143 15:29:08 -10.231996 0.001832 BFGS: 144 15:29:08 -10.231996 0.017257 BFGS: 145 15:29:08 -10.231996 0.001438 BFGS: 146 15:29:08 -10.231996 0.001775 BFGS: 147 15:29:08 -10.231996 0.017171 BFGS: 148 15:29:08 -10.231997 0.001408 BFGS: 149 15:29:08 -10.231997 0.001720 BFGS: 150 15:29:08 -10.231996 0.017086 BFGS: 151 15:29:08 -10.231997 0.001378 BFGS: 152 15:29:08 -10.231997 0.001668 BFGS: 153 15:29:08 -10.231996 0.017003 BFGS: 154 15:29:08 -10.231997 0.001349 BFGS: 155 15:29:08 -10.231997 0.001619 BFGS: 156 15:29:08 -10.231996 0.016922 BFGS: 157 15:29:08 -10.231997 0.001320 BFGS: 158 15:29:08 -10.231997 0.001572 BFGS: 159 15:29:08 -10.231997 0.016843 BFGS: 160 15:29:08 -10.231997 0.001292 BFGS: 161 15:29:08 -10.231997 0.001527 BFGS: 162 15:29:08 -10.231997 0.016767 BFGS: 163 15:29:08 -10.231997 0.001264 BFGS: 164 15:29:08 -10.231997 0.001485 BFGS: 165 15:29:08 -10.231997 0.016692 BFGS: 166 15:29:08 -10.231997 0.001237 BFGS: 167 15:29:08 -10.231997 0.001444 BFGS: 168 15:29:08 -10.231997 0.016620 BFGS: 169 15:29:08 -10.231997 0.001210 BFGS: 170 15:29:08 -10.231997 0.001406 BFGS: 171 15:29:08 -10.231997 0.016550 BFGS: 172 15:29:08 -10.231998 0.001185 BFGS: 173 15:29:08 -10.231998 0.001369 BFGS: 174 15:29:08 -10.231997 0.016482 BFGS: 175 15:29:08 -10.231998 0.001160 BFGS: 176 15:29:08 -10.231998 0.001335 BFGS: 177 15:29:09 -10.231997 0.016423 BFGS: 178 15:29:09 -10.231998 0.001143 BFGS: 179 15:29:09 -10.231998 0.001318 BFGS: 180 15:29:09 -10.231997 0.016443 BFGS: 181 15:29:09 -10.231998 0.001155 BFGS: 182 15:29:09 -10.231998 0.001345 BFGS: 183 15:29:09 -10.231997 0.016605 BFGS: 184 15:29:09 -10.231998 0.001224 BFGS: 185 15:29:09 -10.231998 0.001449 BFGS: 186 15:29:09 -10.231998 0.016976 BFGS: 187 15:29:09 -10.231998 0.001396 BFGS: 188 15:29:09 -10.231998 0.001714 BFGS: 189 15:29:09 -10.231998 0.018091 BFGS: 190 15:29:09 -10.231998 0.001862 BFGS: 191 15:29:09 -10.231998 0.002468 BFGS: 192 15:29:09 -10.231998 0.020093 BFGS: 193 15:29:09 -10.231998 0.002747 BFGS: 194 15:29:09 -10.231998 0.003869 BFGS: 195 15:29:09 -10.231998 0.022394 BFGS: 196 15:29:09 -10.231999 0.004007 BFGS: 197 15:29:09 -10.231999 0.005240 BFGS: 198 15:29:09 -10.231998 0.023518 BFGS: 199 15:29:09 -10.231999 0.004234 BFGS: 200 15:29:09 -10.232000 0.004358 BFGS: 201 15:29:09 -10.232000 0.005286 BFGS: 202 15:29:09 -10.232000 0.002048 BFGS: 203 15:29:09 -10.232000 0.000088 BFGS: 204 15:29:09 -10.232000 0.000001 BFGS: 205 15:29:09 -10.232000 0.000000 Minimization converged after 205 steps. Maximum force component: 2.1385326842704447e-10 eV/Angstrom Maximum stress component: 6.962142127624729e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.94086871e-03 1.65035886e-34 9.44826645e-01] [9.94059131e-01 0.00000000e+00 5.51733551e-02] [5.05940869e-01 5.00000000e-01 9.44826645e-01] [4.94059131e-01 5.00000000e-01 5.51733551e-02]] cellpar = Cell([[10.013839762328923, -3.545894020022529e-19, -0.07327662185060253], [-2.27386200652522e-19, 9.335811701740965, 2.6541885561245582e-17], [-7.768108226619514, 1.977836480972952e-17, 6.471514658983303]]) forces = [[-2.13853268e-10 4.79047782e-28 1.56633984e-10] [ 2.13853268e-10 -4.79047782e-28 -1.56633984e-10] [-2.13853268e-10 4.79047782e-28 1.56633984e-10] [ 2.13853268e-10 -4.79047782e-28 -1.56633984e-10]] stress = [ 6.96214213e-13 8.10060958e-48 3.73493775e-13 -1.40631904e-32 -5.09933175e-13 1.92005428e-32] 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