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 16:21:04 -10.121211 1.5672 BFGS: 1 16:21:04 -10.107676 2.0460 BFGS: 2 16:21:04 -10.158323 0.1612 BFGS: 3 16:21:04 -10.158892 0.0865 BFGS: 4 16:21:04 -10.159375 0.1055 BFGS: 5 16:21:04 -10.160855 0.2226 BFGS: 6 16:21:04 -10.164152 0.4450 BFGS: 7 16:21:04 -10.170083 0.6580 BFGS: 8 16:21:04 -10.176420 0.7422 BFGS: 9 16:21:04 -10.183196 0.7417 BFGS: 10 16:21:04 -10.190002 0.6858 BFGS: 11 16:21:04 -10.196355 0.6002 BFGS: 12 16:21:04 -10.201925 0.5064 BFGS: 13 16:21:04 -10.206620 0.4189 BFGS: 14 16:21:04 -10.210511 0.3444 BFGS: 15 16:21:04 -10.213732 0.2844 BFGS: 16 16:21:04 -10.216414 0.2375 BFGS: 17 16:21:04 -10.218667 0.2014 BFGS: 18 16:21:04 -10.220573 0.1736 BFGS: 19 16:21:04 -10.222195 0.1517 BFGS: 20 16:21:04 -10.223580 0.1340 BFGS: 21 16:21:04 -10.224768 0.1194 BFGS: 22 16:21:04 -10.225795 0.1067 BFGS: 23 16:21:04 -10.226751 0.0985 BFGS: 24 16:21:04 -10.227731 0.1013 BFGS: 25 16:21:04 -10.228796 0.0971 BFGS: 26 16:21:04 -10.229725 0.0957 BFGS: 27 16:21:04 -10.230201 0.0611 BFGS: 28 16:21:04 -10.230276 0.0103 BFGS: 29 16:21:04 -10.230314 0.0125 BFGS: 30 16:21:04 -10.230350 0.0130 BFGS: 31 16:21:04 -10.230426 0.0168 BFGS: 32 16:21:04 -10.230564 0.0181 BFGS: 33 16:21:04 -10.230744 0.0160 BFGS: 34 16:21:04 -10.230912 0.0203 BFGS: 35 16:21:04 -10.231057 0.0236 BFGS: 36 16:21:04 -10.231183 0.0255 BFGS: 37 16:21:04 -10.231292 0.0263 BFGS: 38 16:21:04 -10.231387 0.0261 BFGS: 39 16:21:04 -10.231469 0.0253 BFGS: 40 16:21:04 -10.231540 0.0240 BFGS: 41 16:21:04 -10.231602 0.0224 BFGS: 42 16:21:04 -10.231655 0.0207 BFGS: 43 16:21:04 -10.231702 0.0188 BFGS: 44 16:21:04 -10.231742 0.0170 BFGS: 45 16:21:04 -10.231776 0.0152 BFGS: 46 16:21:04 -10.231806 0.0134 BFGS: 47 16:21:04 -10.231832 0.0117 BFGS: 48 16:21:04 -10.231855 0.0101 BFGS: 49 16:21:04 -10.231874 0.0085 BFGS: 50 16:21:04 -10.231891 0.0070 BFGS: 51 16:21:04 -10.231905 0.0055 BFGS: 52 16:21:04 -10.231918 0.0040 BFGS: 53 16:21:04 -10.231928 0.0026 BFGS: 54 16:21:05 -10.231938 0.0011 BFGS: 55 16:21:05 -10.231946 0.0004 BFGS: 56 16:21:05 -10.231953 0.0019 BFGS: 57 16:21:05 -10.231959 0.0034 BFGS: 58 16:21:05 -10.231964 0.0049 BFGS: 59 16:21:05 -10.231969 0.0068 BFGS: 60 16:21:05 -10.231973 0.0081 BFGS: 61 16:21:05 -10.231977 0.0055 BFGS: 62 16:21:05 -10.231979 0.0102 BFGS: 63 16:21:05 -10.231982 0.0095 BFGS: 64 16:21:05 -10.231984 0.0069 BFGS: 65 16:21:05 -10.231986 0.0079 BFGS: 66 16:21:05 -10.231988 0.0014 BFGS: 67 16:21:05 -10.231989 0.0090 BFGS: 68 16:21:05 -10.231990 0.0098 BFGS: 69 16:21:05 -10.231991 0.0003 BFGS: 70 16:21:05 -10.231992 0.0105 BFGS: 71 16:21:05 -10.231992 0.0035 BFGS: 72 16:21:05 -10.231993 0.0041 BFGS: 73 16:21:05 -10.231994 0.0120 BFGS: 74 16:21:05 -10.231992 0.0290 BFGS: 75 16:21:05 -10.231995 0.0116 BFGS: 76 16:21:05 -10.231995 0.0098 BFGS: 77 16:21:05 -10.231996 0.0007 BFGS: 78 16:21:05 -10.231996 0.0001 BFGS: 79 16:21:05 -10.231996 0.0031 BFGS: 80 16:21:05 -10.231996 0.0082 BFGS: 81 16:21:05 -10.231997 0.0023 BFGS: 82 16:21:05 -10.231997 0.0010 BFGS: 83 16:21:05 -10.231997 0.0061 BFGS: 84 16:21:05 -10.231997 0.0006 BFGS: 85 16:21:05 -10.231997 0.0011 BFGS: 86 16:21:05 -10.231997 0.0090 BFGS: 87 16:21:05 -10.231997 0.0003 BFGS: 88 16:21:05 -10.231997 0.0006 BFGS: 89 16:21:05 -10.231997 0.0088 BFGS: 90 16:21:05 -10.231997 0.0004 BFGS: 91 16:21:05 -10.231997 0.0008 BFGS: 92 16:21:05 -10.231997 0.0093 BFGS: 93 16:21:05 -10.231998 0.0007 BFGS: 94 16:21:05 -10.231998 0.0010 BFGS: 95 16:21:05 -10.231997 0.0092 BFGS: 96 16:21:05 -10.231998 0.0008 BFGS: 97 16:21:05 -10.231998 0.0011 BFGS: 98 16:21:05 -10.231998 0.0092 BFGS: 99 16:21:05 -10.231998 0.0009 BFGS: 100 16:21:05 -10.231998 0.0011 BFGS: 101 16:21:05 -10.231998 0.0091 BFGS: 102 16:21:05 -10.231998 0.0009 BFGS: 103 16:21:05 -10.231998 0.0011 BFGS: 104 16:21:05 -10.231998 0.0093 BFGS: 105 16:21:05 -10.231998 0.0010 BFGS: 106 16:21:05 -10.231998 0.0013 BFGS: 107 16:21:05 -10.231998 0.0100 BFGS: 108 16:21:05 -10.231998 0.0015 BFGS: 109 16:21:05 -10.231998 0.0021 BFGS: 110 16:21:05 -10.231998 0.0104 BFGS: 111 16:21:05 -10.231999 0.0056 BFGS: 112 16:21:05 -10.232000 0.0097 BFGS: 113 16:21:05 -10.232000 0.0011 BFGS: 114 16:21:05 -10.232000 0.0001 BFGS: 115 16:21:05 -10.232000 0.0000 BFGS: 116 16:21:05 -10.232000 0.0000 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 16:21:06 -9.204091 1.3574 BFGS: 1 16:21:06 -9.223487 1.4016 BFGS: 2 16:21:06 -9.269450 0.7864 BFGS: 3 16:21:06 -9.318712 0.7438 BFGS: 4 16:21:06 -9.396814 0.9916 BFGS: 5 16:21:06 -9.469977 1.2038 BFGS: 6 16:21:06 -9.540027 1.2753 BFGS: 7 16:21:06 -9.606606 1.2576 BFGS: 8 16:21:06 -9.668968 1.1817 BFGS: 9 16:21:06 -9.726502 1.0701 BFGS: 10 16:21:06 -9.778915 0.9393 BFGS: 11 16:21:06 -9.826221 0.8014 BFGS: 12 16:21:06 -9.868660 0.6647 BFGS: 13 16:21:06 -9.906607 0.5349 BFGS: 14 16:21:06 -9.940487 0.4152 BFGS: 15 16:21:06 -9.970732 0.3074 BFGS: 16 16:21:06 -9.997746 0.2161 BFGS: 17 16:21:06 -10.021901 0.1955 BFGS: 18 16:21:06 -10.043522 0.1769 BFGS: 19 16:21:06 -10.062898 0.1600 BFGS: 20 16:21:06 -10.080277 0.1447 BFGS: 21 16:21:06 -10.095879 0.1473 BFGS: 22 16:21:06 -10.109893 0.1476 BFGS: 23 16:21:06 -10.122485 0.1459 BFGS: 24 16:21:06 -10.133801 0.1527 BFGS: 25 16:21:06 -10.143972 0.1638 BFGS: 26 16:21:06 -10.153112 0.1705 BFGS: 27 16:21:06 -10.161323 0.1737 BFGS: 28 16:21:06 -10.168699 0.1739 BFGS: 29 16:21:06 -10.175321 0.1718 BFGS: 30 16:21:06 -10.181266 0.1679 BFGS: 31 16:21:06 -10.186600 0.1626 BFGS: 32 16:21:06 -10.191385 0.1563 BFGS: 33 16:21:06 -10.195676 0.1492 BFGS: 34 16:21:06 -10.199521 0.1415 BFGS: 35 16:21:06 -10.202968 0.1335 BFGS: 36 16:21:06 -10.206055 0.1252 BFGS: 37 16:21:06 -10.208820 0.1169 BFGS: 38 16:21:06 -10.211295 0.1086 BFGS: 39 16:21:06 -10.213511 0.1004 BFGS: 40 16:21:06 -10.215493 0.0923 BFGS: 41 16:21:06 -10.217267 0.0844 BFGS: 42 16:21:06 -10.218854 0.0767 BFGS: 43 16:21:06 -10.220272 0.0693 BFGS: 44 16:21:06 -10.221541 0.0622 BFGS: 45 16:21:06 -10.222674 0.0553 BFGS: 46 16:21:06 -10.223687 0.0488 BFGS: 47 16:21:06 -10.224592 0.0425 BFGS: 48 16:21:06 -10.225400 0.0365 BFGS: 49 16:21:06 -10.226122 0.0309 BFGS: 50 16:21:06 -10.226766 0.0255 BFGS: 51 16:21:06 -10.227341 0.0204 BFGS: 52 16:21:06 -10.227854 0.0156 BFGS: 53 16:21:06 -10.228312 0.0111 BFGS: 54 16:21:06 -10.228720 0.0069 BFGS: 55 16:21:06 -10.229085 0.0041 BFGS: 56 16:21:06 -10.229409 0.0032 BFGS: 57 16:21:06 -10.229698 0.0043 BFGS: 58 16:21:06 -10.229956 0.0076 BFGS: 59 16:21:06 -10.230185 0.0105 BFGS: 60 16:21:06 -10.230389 0.0133 BFGS: 61 16:21:06 -10.230571 0.0158 BFGS: 62 16:21:06 -10.230733 0.0180 BFGS: 63 16:21:06 -10.230877 0.0199 BFGS: 64 16:21:06 -10.231005 0.0216 BFGS: 65 16:21:06 -10.231118 0.0230 BFGS: 66 16:21:06 -10.231219 0.0241 BFGS: 67 16:21:06 -10.231309 0.0248 BFGS: 68 16:21:06 -10.231389 0.0253 BFGS: 69 16:21:06 -10.231460 0.0254 BFGS: 70 16:21:06 -10.231523 0.0251 BFGS: 71 16:21:06 -10.231579 0.0246 BFGS: 72 16:21:06 -10.231628 0.0238 BFGS: 73 16:21:06 -10.231672 0.0227 BFGS: 74 16:21:06 -10.231711 0.0215 BFGS: 75 16:21:06 -10.231746 0.0200 BFGS: 76 16:21:06 -10.231777 0.0185 BFGS: 77 16:21:06 -10.231804 0.0170 BFGS: 78 16:21:06 -10.231827 0.0154 BFGS: 79 16:21:06 -10.231849 0.0138 BFGS: 80 16:21:06 -10.231867 0.0127 BFGS: 81 16:21:06 -10.231886 0.0129 BFGS: 82 16:21:06 -10.231900 0.0177 BFGS: 83 16:21:06 -10.231875 0.0912 BFGS: 84 16:21:06 -10.231918 0.0179 BFGS: 85 16:21:06 -10.231926 0.0266 BFGS: 86 16:21:06 -10.231929 0.0210 BFGS: 87 16:21:06 -10.231937 0.0246 BFGS: 88 16:21:06 -10.231945 0.0190 BFGS: 89 16:21:06 -10.231953 0.0113 BFGS: 90 16:21:06 -10.231957 0.0264 BFGS: 91 16:21:06 -10.231963 0.0166 BFGS: 92 16:21:06 -10.231968 0.0028 BFGS: 93 16:21:06 -10.231969 0.0276 BFGS: 94 16:21:06 -10.231972 0.0083 BFGS: 95 16:21:06 -10.231976 0.0126 BFGS: 96 16:21:06 -10.231978 0.0263 BFGS: 97 16:21:06 -10.231982 0.0122 BFGS: 98 16:21:06 -10.231983 0.0030 BFGS: 99 16:21:07 -10.231985 0.0110 BFGS: 100 16:21:07 -10.231985 0.0169 BFGS: 101 16:21:07 -10.231987 0.0050 BFGS: 102 16:21:07 -10.231987 0.0198 BFGS: 103 16:21:07 -10.231989 0.0013 BFGS: 104 16:21:07 -10.231989 0.0033 BFGS: 105 16:21:07 -10.231989 0.0207 BFGS: 106 16:21:07 -10.231990 0.0018 BFGS: 107 16:21:07 -10.231991 0.0022 BFGS: 108 16:21:07 -10.231991 0.0172 BFGS: 109 16:21:07 -10.231991 0.0015 BFGS: 110 16:21:07 -10.231992 0.0023 BFGS: 111 16:21:07 -10.231992 0.0179 BFGS: 112 16:21:07 -10.231992 0.0012 BFGS: 113 16:21:07 -10.231993 0.0021 BFGS: 114 16:21:07 -10.231993 0.0180 BFGS: 115 16:21:07 -10.231993 0.0013 BFGS: 116 16:21:07 -10.231993 0.0022 BFGS: 117 16:21:07 -10.231993 0.0182 BFGS: 118 16:21:07 -10.231994 0.0015 BFGS: 119 16:21:07 -10.231994 0.0022 BFGS: 120 16:21:07 -10.231994 0.0182 BFGS: 121 16:21:07 -10.231994 0.0016 BFGS: 122 16:21:07 -10.231994 0.0022 BFGS: 123 16:21:07 -10.231994 0.0181 BFGS: 124 16:21:07 -10.231995 0.0016 BFGS: 125 16:21:07 -10.231995 0.0022 BFGS: 126 16:21:07 -10.231994 0.0181 BFGS: 127 16:21:07 -10.231995 0.0016 BFGS: 128 16:21:07 -10.231995 0.0021 BFGS: 129 16:21:07 -10.231995 0.0180 BFGS: 130 16:21:07 -10.231995 0.0016 BFGS: 131 16:21:07 -10.231995 0.0020 BFGS: 132 16:21:07 -10.231995 0.0179 BFGS: 133 16:21:07 -10.231996 0.0015 BFGS: 134 16:21:07 -10.231996 0.0020 BFGS: 135 16:21:07 -10.231995 0.0178 BFGS: 136 16:21:07 -10.231996 0.0015 BFGS: 137 16:21:07 -10.231996 0.0019 BFGS: 138 16:21:07 -10.231995 0.0177 BFGS: 139 16:21:07 -10.231996 0.0015 BFGS: 140 16:21:07 -10.231996 0.0018 BFGS: 141 16:21:07 -10.231996 0.0177 BFGS: 142 16:21:07 -10.231996 0.0015 BFGS: 143 16:21:07 -10.231996 0.0018 BFGS: 144 16:21:07 -10.231996 0.0176 BFGS: 145 16:21:07 -10.231996 0.0014 BFGS: 146 16:21:07 -10.231997 0.0017 BFGS: 147 16:21:07 -10.231996 0.0175 BFGS: 148 16:21:07 -10.231997 0.0014 BFGS: 149 16:21:07 -10.231997 0.0017 BFGS: 150 16:21:07 -10.231996 0.0174 BFGS: 151 16:21:07 -10.231997 0.0014 BFGS: 152 16:21:07 -10.231997 0.0016 BFGS: 153 16:21:07 -10.231996 0.0173 BFGS: 154 16:21:07 -10.231997 0.0013 BFGS: 155 16:21:07 -10.231997 0.0016 BFGS: 156 16:21:07 -10.231996 0.0173 BFGS: 157 16:21:07 -10.231997 0.0013 BFGS: 158 16:21:07 -10.231997 0.0015 BFGS: 159 16:21:07 -10.231997 0.0172 BFGS: 160 16:21:07 -10.231997 0.0013 BFGS: 161 16:21:07 -10.231997 0.0015 BFGS: 162 16:21:07 -10.231997 0.0171 BFGS: 163 16:21:07 -10.231997 0.0013 BFGS: 164 16:21:07 -10.231997 0.0015 BFGS: 165 16:21:07 -10.231997 0.0171 BFGS: 166 16:21:07 -10.231997 0.0012 BFGS: 167 16:21:07 -10.231997 0.0014 BFGS: 168 16:21:07 -10.231997 0.0170 BFGS: 169 16:21:07 -10.231997 0.0012 BFGS: 170 16:21:07 -10.231998 0.0014 BFGS: 171 16:21:07 -10.231997 0.0169 BFGS: 172 16:21:07 -10.231998 0.0012 BFGS: 173 16:21:07 -10.231998 0.0013 BFGS: 174 16:21:07 -10.231997 0.0169 BFGS: 175 16:21:07 -10.231998 0.0011 BFGS: 176 16:21:07 -10.231998 0.0013 BFGS: 177 16:21:07 -10.231997 0.0168 BFGS: 178 16:21:07 -10.231998 0.0011 BFGS: 179 16:21:07 -10.231998 0.0013 BFGS: 180 16:21:07 -10.231997 0.0168 BFGS: 181 16:21:07 -10.231998 0.0011 BFGS: 182 16:21:07 -10.231998 0.0013 BFGS: 183 16:21:07 -10.231997 0.0170 BFGS: 184 16:21:07 -10.231998 0.0012 BFGS: 185 16:21:07 -10.231998 0.0014 BFGS: 186 16:21:07 -10.231997 0.0173 BFGS: 187 16:21:07 -10.231998 0.0013 BFGS: 188 16:21:07 -10.231998 0.0016 BFGS: 189 16:21:07 -10.231998 0.0182 BFGS: 190 16:21:07 -10.231998 0.0017 BFGS: 191 16:21:07 -10.231998 0.0022 BFGS: 192 16:21:07 -10.231998 0.0199 BFGS: 193 16:21:07 -10.231998 0.0023 BFGS: 194 16:21:07 -10.231998 0.0032 BFGS: 195 16:21:07 -10.231998 0.0218 BFGS: 196 16:21:07 -10.231999 0.0035 BFGS: 197 16:21:07 -10.231999 0.0050 BFGS: 198 16:21:07 -10.231998 0.0244 BFGS: 199 16:21:07 -10.231999 0.0042 BFGS: 200 16:21:07 -10.232000 0.0045 BFGS: 201 16:21:07 -10.231999 0.0196 BFGS: 202 16:21:07 -10.232000 0.0030 BFGS: 203 16:21:07 -10.232000 0.0015 BFGS: 204 16:21:07 -10.232000 0.0001 BFGS: 205 16:21:07 -10.232000 0.0001 BFGS: 206 16:21:07 -10.232000 0.0000 BFGS: 207 16:21:07 -10.232000 0.0000 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