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_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 09:39:54 -10.121211 1.567163 BFGS: 1 09:39:54 -10.107676 2.046047 BFGS: 2 09:39:54 -10.158323 0.161176 BFGS: 3 09:39:54 -10.158892 0.086509 BFGS: 4 09:39:54 -10.159375 0.105452 BFGS: 5 09:39:54 -10.160855 0.222636 BFGS: 6 09:39:54 -10.164152 0.445047 BFGS: 7 09:39:54 -10.170083 0.658031 BFGS: 8 09:39:54 -10.176420 0.742153 BFGS: 9 09:39:54 -10.183196 0.741658 BFGS: 10 09:39:54 -10.190002 0.685831 BFGS: 11 09:39:54 -10.196355 0.600190 BFGS: 12 09:39:54 -10.201925 0.506430 BFGS: 13 09:39:54 -10.206620 0.418911 BFGS: 14 09:39:54 -10.210511 0.344396 BFGS: 15 09:39:54 -10.213732 0.284373 BFGS: 16 09:39:54 -10.216414 0.237530 BFGS: 17 09:39:54 -10.218667 0.201448 BFGS: 18 09:39:54 -10.220573 0.173565 BFGS: 19 09:39:54 -10.222195 0.151653 BFGS: 20 09:39:54 -10.223580 0.133997 BFGS: 21 09:39:54 -10.224768 0.119377 BFGS: 22 09:39:54 -10.225795 0.106731 BFGS: 23 09:39:54 -10.226751 0.098535 BFGS: 24 09:39:54 -10.227731 0.101319 BFGS: 25 09:39:54 -10.228796 0.097134 BFGS: 26 09:39:54 -10.229725 0.095668 BFGS: 27 09:39:54 -10.230201 0.061089 BFGS: 28 09:39:54 -10.230276 0.010323 BFGS: 29 09:39:54 -10.230314 0.012451 BFGS: 30 09:39:54 -10.230350 0.013013 BFGS: 31 09:39:54 -10.230426 0.016763 BFGS: 32 09:39:54 -10.230564 0.018106 BFGS: 33 09:39:54 -10.230744 0.015995 BFGS: 34 09:39:54 -10.230912 0.020256 BFGS: 35 09:39:54 -10.231057 0.023633 BFGS: 36 09:39:54 -10.231183 0.025544 BFGS: 37 09:39:54 -10.231292 0.026301 BFGS: 38 09:39:54 -10.231387 0.026147 BFGS: 39 09:39:54 -10.231469 0.025319 BFGS: 40 09:39:54 -10.231540 0.024025 BFGS: 41 09:39:54 -10.231602 0.022434 BFGS: 42 09:39:54 -10.231655 0.020677 BFGS: 43 09:39:54 -10.231702 0.018844 BFGS: 44 09:39:54 -10.231742 0.017000 BFGS: 45 09:39:54 -10.231776 0.015183 BFGS: 46 09:39:54 -10.231806 0.013419 BFGS: 47 09:39:54 -10.231832 0.011718 BFGS: 48 09:39:54 -10.231855 0.010083 BFGS: 49 09:39:54 -10.231874 0.008508 BFGS: 50 09:39:54 -10.231891 0.006985 BFGS: 51 09:39:54 -10.231905 0.005500 BFGS: 52 09:39:54 -10.231918 0.004037 BFGS: 53 09:39:54 -10.231928 0.002582 BFGS: 54 09:39:54 -10.231938 0.001116 BFGS: 55 09:39:54 -10.231946 0.000377 BFGS: 56 09:39:54 -10.231953 0.001890 BFGS: 57 09:39:54 -10.231959 0.003415 BFGS: 58 09:39:54 -10.231964 0.004929 BFGS: 59 09:39:55 -10.231969 0.006789 BFGS: 60 09:39:55 -10.231973 0.008057 BFGS: 61 09:39:55 -10.231977 0.005512 BFGS: 62 09:39:55 -10.231979 0.010233 BFGS: 63 09:39:55 -10.231982 0.009470 BFGS: 64 09:39:55 -10.231984 0.006947 BFGS: 65 09:39:55 -10.231986 0.007878 BFGS: 66 09:39:55 -10.231988 0.001437 BFGS: 67 09:39:55 -10.231989 0.008958 BFGS: 68 09:39:55 -10.231990 0.009761 BFGS: 69 09:39:55 -10.231991 0.000332 BFGS: 70 09:39:55 -10.231992 0.010531 BFGS: 71 09:39:55 -10.231992 0.003547 BFGS: 72 09:39:55 -10.231993 0.004128 BFGS: 73 09:39:55 -10.231994 0.012038 BFGS: 74 09:39:55 -10.231992 0.029024 BFGS: 75 09:39:55 -10.231995 0.011594 BFGS: 76 09:39:55 -10.231995 0.009772 BFGS: 77 09:39:55 -10.231996 0.000715 BFGS: 78 09:39:55 -10.231996 0.000112 BFGS: 79 09:39:55 -10.231996 0.003076 BFGS: 80 09:39:55 -10.231996 0.008291 BFGS: 81 09:39:55 -10.231997 0.002286 BFGS: 82 09:39:55 -10.231997 0.001011 BFGS: 83 09:39:55 -10.231997 0.006111 BFGS: 84 09:39:55 -10.231997 0.000642 BFGS: 85 09:39:55 -10.231997 0.001092 BFGS: 86 09:39:55 -10.231997 0.008959 BFGS: 87 09:39:55 -10.231997 0.000226 BFGS: 88 09:39:55 -10.231997 0.000628 BFGS: 89 09:39:55 -10.231997 0.008786 BFGS: 90 09:39:55 -10.231997 0.000398 BFGS: 91 09:39:55 -10.231997 0.000837 BFGS: 92 09:39:55 -10.231997 0.009297 BFGS: 93 09:39:55 -10.231998 0.000691 BFGS: 94 09:39:55 -10.231998 0.001001 BFGS: 95 09:39:55 -10.231997 0.009199 BFGS: 96 09:39:55 -10.231998 0.000819 BFGS: 97 09:39:55 -10.231998 0.001076 BFGS: 98 09:39:55 -10.231998 0.009178 BFGS: 99 09:39:55 -10.231998 0.000863 BFGS: 100 09:39:55 -10.231998 0.001081 BFGS: 101 09:39:55 -10.231998 0.009124 BFGS: 102 09:39:55 -10.231998 0.000877 BFGS: 103 09:39:55 -10.231998 0.001103 BFGS: 104 09:39:55 -10.231998 0.009254 BFGS: 105 09:39:55 -10.231998 0.000981 BFGS: 106 09:39:55 -10.231998 0.001288 BFGS: 107 09:39:55 -10.231998 0.010037 BFGS: 108 09:39:55 -10.231998 0.001490 BFGS: 109 09:39:55 -10.231998 0.002146 BFGS: 110 09:39:55 -10.231998 0.010457 BFGS: 111 09:39:55 -10.231999 0.005562 BFGS: 112 09:39:55 -10.232000 0.009600 BFGS: 113 09:39:55 -10.232000 0.001060 BFGS: 114 09:39:55 -10.232000 0.000009 BFGS: 115 09:39:55 -10.232000 0.000001 BFGS: 116 09:39:55 -10.232000 0.000000 Minimization converged after 116 steps. Maximum force component: 8.580192112361829e-12 eV/Angstrom Maximum stress component: 3.027141430084702e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.32139182e-02 4.43883202e-34 7.34659640e-02] [9.86786082e-01 0.00000000e+00 9.26534036e-01] [5.13213918e-01 5.00000000e-01 7.34659640e-02] [4.86786082e-01 5.00000000e-01 9.26534036e-01]] cellpar = Cell([[11.376877545257061, -9.871013655020824e-19, 0.10482332447525844], [-1.105371350172592e-18, 7.267525876467311, 1.1751520133963182e-17], [-7.201925863285839, 4.6456461453989964e-18, 6.402707155327372]]) forces = [[-6.88860080e-12 5.97005978e-30 8.58019211e-12] [ 6.88860080e-12 -5.97005978e-30 -8.58019211e-12] [-6.88860080e-12 5.97005978e-30 8.58019211e-12] [ 6.88860080e-12 -5.97005978e-30 -8.58019211e-12]] stress = [-1.95122702e-14 -2.68277510e-45 -3.02714143e-14 4.29536077e-33 2.43033823e-14 -3.44857554e-33] energy per atom = -2.557999990089479 =============================================== ==== 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 09:39:58 -9.204091 1.357427 BFGS: 1 09:39:58 -9.223487 1.401644 BFGS: 2 09:39:58 -9.269450 0.786372 BFGS: 3 09:39:58 -9.318712 0.743822 BFGS: 4 09:39:58 -9.396814 0.991616 BFGS: 5 09:39:58 -9.469977 1.203761 BFGS: 6 09:39:58 -9.540027 1.275331 BFGS: 7 09:39:58 -9.606606 1.257556 BFGS: 8 09:39:58 -9.668968 1.181668 BFGS: 9 09:39:58 -9.726502 1.070053 BFGS: 10 09:39:58 -9.778915 0.939280 BFGS: 11 09:39:58 -9.826221 0.801361 BFGS: 12 09:39:58 -9.868660 0.664728 BFGS: 13 09:39:58 -9.906607 0.534878 BFGS: 14 09:39:58 -9.940487 0.415157 BFGS: 15 09:39:58 -9.970732 0.307415 BFGS: 16 09:39:58 -9.997746 0.216061 BFGS: 17 09:39:58 -10.021901 0.195550 BFGS: 18 09:39:58 -10.043522 0.176913 BFGS: 19 09:39:58 -10.062898 0.159996 BFGS: 20 09:39:58 -10.080277 0.144652 BFGS: 21 09:39:58 -10.095879 0.147302 BFGS: 22 09:39:58 -10.109893 0.147644 BFGS: 23 09:39:58 -10.122485 0.145935 BFGS: 24 09:39:58 -10.133801 0.152658 BFGS: 25 09:39:58 -10.143972 0.163774 BFGS: 26 09:39:58 -10.153112 0.170514 BFGS: 27 09:39:58 -10.161323 0.173663 BFGS: 28 09:39:58 -10.168699 0.173906 BFGS: 29 09:39:58 -10.175321 0.171832 BFGS: 30 09:39:58 -10.181266 0.167939 BFGS: 31 09:39:58 -10.186600 0.162646 BFGS: 32 09:39:58 -10.191385 0.156295 BFGS: 33 09:39:58 -10.195676 0.149172 BFGS: 34 09:39:58 -10.199521 0.141504 BFGS: 35 09:39:58 -10.202968 0.133478 BFGS: 36 09:39:58 -10.206055 0.125245 BFGS: 37 09:39:58 -10.208820 0.116923 BFGS: 38 09:39:58 -10.211295 0.108609 BFGS: 39 09:39:58 -10.213511 0.100380 BFGS: 40 09:39:58 -10.215493 0.092294 BFGS: 41 09:39:58 -10.217267 0.084399 BFGS: 42 09:39:58 -10.218854 0.076731 BFGS: 43 09:39:58 -10.220272 0.069318 BFGS: 44 09:39:58 -10.221541 0.062177 BFGS: 45 09:39:58 -10.222674 0.055324 BFGS: 46 09:39:58 -10.223687 0.048766 BFGS: 47 09:39:58 -10.224592 0.042507 BFGS: 48 09:39:58 -10.225400 0.036548 BFGS: 49 09:39:58 -10.226122 0.030888 BFGS: 50 09:39:58 -10.226766 0.025522 BFGS: 51 09:39:58 -10.227341 0.020444 BFGS: 52 09:39:58 -10.227854 0.015649 BFGS: 53 09:39:58 -10.228312 0.011130 BFGS: 54 09:39:58 -10.228720 0.006881 BFGS: 55 09:39:58 -10.229085 0.004069 BFGS: 56 09:39:58 -10.229409 0.003194 BFGS: 57 09:39:58 -10.229698 0.004331 BFGS: 58 09:39:58 -10.229956 0.007560 BFGS: 59 09:39:58 -10.230185 0.010543 BFGS: 60 09:39:58 -10.230389 0.013277 BFGS: 61 09:39:58 -10.230571 0.015758 BFGS: 62 09:39:58 -10.230733 0.017980 BFGS: 63 09:39:58 -10.230877 0.019934 BFGS: 64 09:39:58 -10.231005 0.021609 BFGS: 65 09:39:58 -10.231118 0.022992 BFGS: 66 09:39:58 -10.231219 0.024070 BFGS: 67 09:39:58 -10.231309 0.024831 BFGS: 68 09:39:58 -10.231389 0.025265 BFGS: 69 09:39:58 -10.231460 0.025369 BFGS: 70 09:39:58 -10.231523 0.025148 BFGS: 71 09:39:58 -10.231579 0.024616 BFGS: 72 09:39:58 -10.231628 0.023798 BFGS: 73 09:39:58 -10.231672 0.022732 BFGS: 74 09:39:58 -10.231711 0.021463 BFGS: 75 09:39:58 -10.231746 0.020043 BFGS: 76 09:39:58 -10.231777 0.018523 BFGS: 77 09:39:58 -10.231804 0.016954 BFGS: 78 09:39:58 -10.231827 0.015389 BFGS: 79 09:39:58 -10.231849 0.013813 BFGS: 80 09:39:58 -10.231867 0.012680 BFGS: 81 09:39:58 -10.231886 0.012863 BFGS: 82 09:39:58 -10.231900 0.018376 BFGS: 83 09:39:58 -10.231879 0.085292 BFGS: 84 09:39:58 -10.231918 0.017139 BFGS: 85 09:39:58 -10.231926 0.027339 BFGS: 86 09:39:58 -10.231929 0.020656 BFGS: 87 09:39:58 -10.231937 0.021784 BFGS: 88 09:39:58 -10.231945 0.022035 BFGS: 89 09:39:58 -10.231953 0.008743 BFGS: 90 09:39:58 -10.231955 0.031159 BFGS: 91 09:39:58 -10.231963 0.014403 BFGS: 92 09:39:58 -10.231966 0.023205 BFGS: 93 09:39:58 -10.231972 0.003581 BFGS: 94 09:39:58 -10.231973 0.028252 BFGS: 95 09:39:58 -10.231976 0.008205 BFGS: 96 09:39:58 -10.231980 0.011175 BFGS: 97 09:39:58 -10.231980 0.027578 BFGS: 98 09:39:58 -10.231983 0.002126 BFGS: 99 09:39:58 -10.231984 0.002315 BFGS: 100 09:39:58 -10.231985 0.017917 BFGS: 101 09:39:58 -10.231986 0.004743 BFGS: 102 09:39:58 -10.231987 0.006242 BFGS: 103 09:39:58 -10.231988 0.020557 BFGS: 104 09:39:59 -10.231989 0.000779 BFGS: 105 09:39:59 -10.231990 0.002769 BFGS: 106 09:39:59 -10.231990 0.020213 BFGS: 107 09:39:59 -10.231991 0.001782 BFGS: 108 09:39:59 -10.231991 0.002348 BFGS: 109 09:39:59 -10.231991 0.017321 BFGS: 110 09:39:59 -10.231992 0.001590 BFGS: 111 09:39:59 -10.231992 0.002392 BFGS: 112 09:39:59 -10.231992 0.017804 BFGS: 113 09:39:59 -10.231993 0.001299 BFGS: 114 09:39:59 -10.231993 0.002163 BFGS: 115 09:39:59 -10.231993 0.017971 BFGS: 116 09:39:59 -10.231993 0.001324 BFGS: 117 09:39:59 -10.231993 0.002162 BFGS: 118 09:39:59 -10.231993 0.018176 BFGS: 119 09:39:59 -10.231994 0.001476 BFGS: 120 09:39:59 -10.231994 0.002200 BFGS: 121 09:39:59 -10.231994 0.018165 BFGS: 122 09:39:59 -10.231994 0.001573 BFGS: 123 09:39:59 -10.231994 0.002202 BFGS: 124 09:39:59 -10.231994 0.018101 BFGS: 125 09:39:59 -10.231995 0.001606 BFGS: 126 09:39:59 -10.231995 0.002161 BFGS: 127 09:39:59 -10.231994 0.018008 BFGS: 128 09:39:59 -10.231995 0.001596 BFGS: 129 09:39:59 -10.231995 0.002096 BFGS: 130 09:39:59 -10.231995 0.017921 BFGS: 131 09:39:59 -10.231995 0.001568 BFGS: 132 09:39:59 -10.231995 0.002023 BFGS: 133 09:39:59 -10.231995 0.017838 BFGS: 134 09:39:59 -10.231996 0.001536 BFGS: 135 09:39:59 -10.231996 0.001953 BFGS: 136 09:39:59 -10.231995 0.017759 BFGS: 137 09:39:59 -10.231996 0.001504 BFGS: 138 09:39:59 -10.231996 0.001887 BFGS: 139 09:39:59 -10.231996 0.017680 BFGS: 140 09:39:59 -10.231996 0.001473 BFGS: 141 09:39:59 -10.231996 0.001827 BFGS: 142 09:39:59 -10.231996 0.017601 BFGS: 143 09:39:59 -10.231996 0.001444 BFGS: 144 09:39:59 -10.231996 0.001771 BFGS: 145 09:39:59 -10.231996 0.017522 BFGS: 146 09:39:59 -10.231996 0.001415 BFGS: 147 09:39:59 -10.231997 0.001718 BFGS: 148 09:39:59 -10.231996 0.017443 BFGS: 149 09:39:59 -10.231997 0.001386 BFGS: 150 09:39:59 -10.231997 0.001667 BFGS: 151 09:39:59 -10.231996 0.017365 BFGS: 152 09:39:59 -10.231997 0.001357 BFGS: 153 09:39:59 -10.231997 0.001619 BFGS: 154 09:39:59 -10.231996 0.017289 BFGS: 155 09:39:59 -10.231997 0.001328 BFGS: 156 09:39:59 -10.231997 0.001572 BFGS: 157 09:39:59 -10.231996 0.017215 BFGS: 158 09:39:59 -10.231997 0.001299 BFGS: 159 09:40:00 -10.231997 0.001528 BFGS: 160 09:40:00 -10.231997 0.017143 BFGS: 161 09:40:00 -10.231997 0.001271 BFGS: 162 09:40:00 -10.231997 0.001486 BFGS: 163 09:40:00 -10.231997 0.017073 BFGS: 164 09:40:00 -10.231997 0.001244 BFGS: 165 09:40:00 -10.231997 0.001446 BFGS: 166 09:40:00 -10.231997 0.017005 BFGS: 167 09:40:00 -10.231997 0.001218 BFGS: 168 09:40:00 -10.231997 0.001408 BFGS: 169 09:40:00 -10.231997 0.016939 BFGS: 170 09:40:00 -10.231997 0.001192 BFGS: 171 09:40:00 -10.231998 0.001371 BFGS: 172 09:40:00 -10.231997 0.016875 BFGS: 173 09:40:00 -10.231998 0.001167 BFGS: 174 09:40:00 -10.231998 0.001337 BFGS: 175 09:40:00 -10.231997 0.016813 BFGS: 176 09:40:00 -10.231998 0.001144 BFGS: 177 09:40:00 -10.231998 0.001308 BFGS: 178 09:40:00 -10.231997 0.016776 BFGS: 179 09:40:00 -10.231998 0.001133 BFGS: 180 09:40:00 -10.231998 0.001300 BFGS: 181 09:40:00 -10.231997 0.016833 BFGS: 182 09:40:00 -10.231998 0.001154 BFGS: 183 09:40:00 -10.231998 0.001339 BFGS: 184 09:40:00 -10.231997 0.017025 BFGS: 185 09:40:00 -10.231998 0.001233 BFGS: 186 09:40:00 -10.231998 0.001453 BFGS: 187 09:40:00 -10.231998 0.017443 BFGS: 188 09:40:00 -10.231998 0.001414 BFGS: 189 09:40:00 -10.231998 0.001734 BFGS: 190 09:40:00 -10.231998 0.018671 BFGS: 191 09:40:00 -10.231998 0.001904 BFGS: 192 09:40:00 -10.231998 0.002509 BFGS: 193 09:40:00 -10.231998 0.020769 BFGS: 194 09:40:00 -10.231998 0.002795 BFGS: 195 09:40:00 -10.231998 0.003822 BFGS: 196 09:40:00 -10.231998 0.022902 BFGS: 197 09:40:00 -10.231999 0.004027 BFGS: 198 09:40:00 -10.231999 0.005236 BFGS: 199 09:40:00 -10.231998 0.024284 BFGS: 200 09:40:00 -10.231999 0.004528 BFGS: 201 09:40:00 -10.232000 0.004859 BFGS: 202 09:40:00 -10.232000 0.011787 BFGS: 203 09:40:00 -10.232000 0.003532 BFGS: 204 09:40:00 -10.232000 0.001142 BFGS: 205 09:40:00 -10.232000 0.000080 BFGS: 206 09:40:00 -10.232000 0.000002 BFGS: 207 09:40:00 -10.232000 0.000000 Minimization converged after 207 steps. Maximum force component: 8.509611348905823e-10 eV/Angstrom Maximum stress component: 2.772665724198513e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.88035650e-03 3.71514300e-34 9.44750814e-01] [9.94119644e-01 0.00000000e+00 5.52491864e-02] [5.05880356e-01 5.00000000e-01 9.44750814e-01] [4.94119644e-01 5.00000000e-01 5.52491864e-02]] cellpar = Cell([[10.009706322279104, -5.5127367026645e-19, -0.07278021002960185], [-3.1685629377269197e-19, 9.331199096312332, 2.5148606359291012e-17], [-7.764619826262388, 1.7600554696905583e-17, 6.46854225805133]]) forces = [[-8.50961135e-10 1.70185044e-27 6.24131136e-10] [ 8.50961135e-10 -1.70185044e-27 -6.24131136e-10] [-8.50961135e-10 1.70185044e-27 6.24131136e-10] [ 8.50961135e-10 -1.70185044e-27 -6.24131136e-10]] stress = [ 2.77266572e-12 2.77194635e-47 1.49152242e-12 -7.81994023e-32 -2.03359124e-12 1.06619659e-31] energy per atom = -2.557999990089478 =============================================== 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