element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:29:45 -8.796403 1.3601 BFGS: 1 15:29:45 -8.849247 1.3325 BFGS: 2 15:29:45 -8.972343 1.2230 BFGS: 3 15:29:45 -9.086928 1.1146 BFGS: 4 15:29:45 -9.192544 1.0132 BFGS: 5 15:29:45 -9.289028 0.9202 BFGS: 6 15:29:45 -9.376852 0.8352 BFGS: 7 15:29:45 -9.456684 0.7579 BFGS: 8 15:29:45 -9.529203 0.6875 BFGS: 9 15:29:45 -9.595050 0.6234 BFGS: 10 15:29:45 -9.654819 0.5652 BFGS: 11 15:29:45 -9.709054 0.5123 BFGS: 12 15:29:45 -9.758254 0.4643 BFGS: 13 15:29:45 -9.802875 0.4206 BFGS: 14 15:29:45 -9.843334 0.3810 BFGS: 15 15:29:45 -9.880011 0.3451 BFGS: 16 15:29:45 -9.913254 0.3125 BFGS: 17 15:29:45 -9.943377 0.2829 BFGS: 18 15:29:45 -9.970668 0.2561 BFGS: 19 15:29:45 -9.995391 0.2318 BFGS: 20 15:29:45 -10.017782 0.2097 BFGS: 21 15:29:45 -10.038058 0.1898 BFGS: 22 15:29:45 -10.056417 0.1717 BFGS: 23 15:29:45 -10.073037 0.1553 BFGS: 24 15:29:45 -10.088080 0.1404 BFGS: 25 15:29:45 -10.101695 0.1269 BFGS: 26 15:29:45 -10.114016 0.1148 BFGS: 27 15:29:45 -10.125163 0.1037 BFGS: 28 15:29:45 -10.135249 0.0937 BFGS: 29 15:29:45 -10.144372 0.0847 BFGS: 30 15:29:45 -10.152624 0.0765 BFGS: 31 15:29:45 -10.160087 0.0691 BFGS: 32 15:29:45 -10.166836 0.0624 BFGS: 33 15:29:45 -10.172940 0.0564 BFGS: 34 15:29:45 -10.178460 0.0509 BFGS: 35 15:29:45 -10.183451 0.0460 BFGS: 36 15:29:45 -10.187964 0.0415 BFGS: 37 15:29:45 -10.192046 0.0378 BFGS: 38 15:29:45 -10.195738 0.0353 BFGS: 39 15:29:45 -10.199077 0.0329 BFGS: 40 15:29:45 -10.202098 0.0308 BFGS: 41 15:29:45 -10.204832 0.0288 BFGS: 42 15:29:45 -10.207306 0.0270 BFGS: 43 15:29:45 -10.209545 0.0252 BFGS: 44 15:29:45 -10.211573 0.0237 BFGS: 45 15:29:45 -10.213409 0.0222 BFGS: 46 15:29:45 -10.215072 0.0209 BFGS: 47 15:29:46 -10.216579 0.0196 BFGS: 48 15:29:46 -10.217945 0.0185 BFGS: 49 15:29:46 -10.219183 0.0174 BFGS: 50 15:29:46 -10.220306 0.0164 BFGS: 51 15:29:46 -10.221325 0.0154 BFGS: 52 15:29:46 -10.222250 0.0146 BFGS: 53 15:29:46 -10.223089 0.0138 BFGS: 54 15:29:46 -10.223852 0.0130 BFGS: 55 15:29:46 -10.224544 0.0123 BFGS: 56 15:29:46 -10.225174 0.0117 BFGS: 57 15:29:46 -10.225747 0.0111 BFGS: 58 15:29:46 -10.226268 0.0105 BFGS: 59 15:29:46 -10.226743 0.0100 BFGS: 60 15:29:46 -10.227175 0.0095 BFGS: 61 15:29:46 -10.227570 0.0090 BFGS: 62 15:29:46 -10.227930 0.0085 BFGS: 63 15:29:46 -10.228259 0.0081 BFGS: 64 15:29:46 -10.228560 0.0077 BFGS: 65 15:29:46 -10.228836 0.0073 BFGS: 66 15:29:46 -10.229090 0.0069 BFGS: 67 15:29:46 -10.229322 0.0065 BFGS: 68 15:29:46 -10.229536 0.0062 BFGS: 69 15:29:46 -10.229732 0.0059 BFGS: 70 15:29:46 -10.229913 0.0056 BFGS: 71 15:29:46 -10.230079 0.0053 BFGS: 72 15:29:46 -10.230231 0.0050 BFGS: 73 15:29:46 -10.230372 0.0048 BFGS: 74 15:29:46 -10.230501 0.0047 BFGS: 75 15:29:46 -10.230620 0.0047 BFGS: 76 15:29:46 -10.230729 0.0047 BFGS: 77 15:29:46 -10.230830 0.0046 BFGS: 78 15:29:46 -10.230922 0.0046 BFGS: 79 15:29:46 -10.231007 0.0045 BFGS: 80 15:29:46 -10.231084 0.0045 BFGS: 81 15:29:46 -10.231155 0.0045 BFGS: 82 15:29:46 -10.231221 0.0044 BFGS: 83 15:29:46 -10.231280 0.0044 BFGS: 84 15:29:46 -10.231335 0.0044 BFGS: 85 15:29:46 -10.231385 0.0043 BFGS: 86 15:29:46 -10.231431 0.0043 BFGS: 87 15:29:46 -10.231473 0.0042 BFGS: 88 15:29:46 -10.231511 0.0042 BFGS: 89 15:29:46 -10.231546 0.0042 BFGS: 90 15:29:46 -10.231578 0.0041 BFGS: 91 15:29:46 -10.231607 0.0041 BFGS: 92 15:29:46 -10.231634 0.0041 BFGS: 93 15:29:46 -10.231659 0.0040 BFGS: 94 15:29:46 -10.231681 0.0040 BFGS: 95 15:29:46 -10.231702 0.0040 BFGS: 96 15:29:46 -10.231721 0.0040 BFGS: 97 15:29:46 -10.231738 0.0040 BFGS: 98 15:29:46 -10.231754 0.0040 BFGS: 99 15:29:46 -10.231769 0.0040 BFGS: 100 15:29:46 -10.231783 0.0040 BFGS: 101 15:29:46 -10.231796 0.0040 BFGS: 102 15:29:46 -10.231807 0.0040 BFGS: 103 15:29:46 -10.231819 0.0041 BFGS: 104 15:29:46 -10.231829 0.0042 BFGS: 105 15:29:46 -10.231839 0.0043 BFGS: 106 15:29:46 -10.231849 0.0043 BFGS: 107 15:29:46 -10.231857 0.0044 BFGS: 108 15:29:46 -10.231866 0.0044 BFGS: 109 15:29:46 -10.231874 0.0045 BFGS: 110 15:29:46 -10.231881 0.0045 BFGS: 111 15:29:46 -10.231888 0.0045 BFGS: 112 15:29:46 -10.231895 0.0045 BFGS: 113 15:29:46 -10.231901 0.0046 BFGS: 114 15:29:46 -10.231907 0.0046 BFGS: 115 15:29:46 -10.231912 0.0046 BFGS: 116 15:29:46 -10.231917 0.0046 BFGS: 117 15:29:46 -10.231922 0.0046 BFGS: 118 15:29:46 -10.231927 0.0046 BFGS: 119 15:29:46 -10.231931 0.0045 BFGS: 120 15:29:46 -10.231935 0.0045 BFGS: 121 15:29:46 -10.231939 0.0045 BFGS: 122 15:29:46 -10.231943 0.0045 BFGS: 123 15:29:46 -10.231946 0.0044 BFGS: 124 15:29:46 -10.231949 0.0044 BFGS: 125 15:29:46 -10.231952 0.0044 BFGS: 126 15:29:46 -10.231955 0.0043 BFGS: 127 15:29:46 -10.231958 0.0043 BFGS: 128 15:29:46 -10.231960 0.0042 BFGS: 129 15:29:46 -10.231963 0.0042 BFGS: 130 15:29:46 -10.231965 0.0041 BFGS: 131 15:29:46 -10.231967 0.0041 BFGS: 132 15:29:46 -10.231969 0.0040 BFGS: 133 15:29:46 -10.231971 0.0039 BFGS: 134 15:29:46 -10.231973 0.0039 BFGS: 135 15:29:46 -10.231974 0.0038 BFGS: 136 15:29:46 -10.231976 0.0037 BFGS: 137 15:29:46 -10.231977 0.0037 BFGS: 138 15:29:46 -10.231979 0.0036 BFGS: 139 15:29:46 -10.231980 0.0035 BFGS: 140 15:29:46 -10.231981 0.0034 BFGS: 141 15:29:46 -10.231982 0.0033 BFGS: 142 15:29:46 -10.231983 0.0033 BFGS: 143 15:29:46 -10.231984 0.0032 BFGS: 144 15:29:46 -10.231985 0.0031 BFGS: 145 15:29:46 -10.231986 0.0030 BFGS: 146 15:29:46 -10.231987 0.0029 BFGS: 147 15:29:46 -10.231988 0.0028 BFGS: 148 15:29:46 -10.231989 0.0027 BFGS: 149 15:29:46 -10.231989 0.0027 BFGS: 150 15:29:46 -10.231990 0.0026 BFGS: 151 15:29:46 -10.231991 0.0025 BFGS: 152 15:29:46 -10.231991 0.0024 BFGS: 153 15:29:46 -10.231992 0.0023 BFGS: 154 15:29:46 -10.231992 0.0022 BFGS: 155 15:29:46 -10.231993 0.0022 BFGS: 156 15:29:46 -10.231993 0.0021 BFGS: 157 15:29:46 -10.231994 0.0020 BFGS: 158 15:29:46 -10.231994 0.0019 BFGS: 159 15:29:46 -10.231994 0.0018 BFGS: 160 15:29:46 -10.231995 0.0018 BFGS: 161 15:29:46 -10.231995 0.0017 BFGS: 162 15:29:46 -10.231995 0.0016 BFGS: 163 15:29:46 -10.231996 0.0015 BFGS: 164 15:29:46 -10.231996 0.0015 BFGS: 165 15:29:46 -10.231996 0.0012 BFGS: 166 15:29:46 -10.231996 0.0020 BFGS: 167 15:29:46 -10.231997 0.0016 BFGS: 168 15:29:46 -10.231997 0.0018 BFGS: 169 15:29:46 -10.231997 0.0018 BFGS: 170 15:29:46 -10.231997 0.0020 BFGS: 171 15:29:46 -10.231998 0.0012 BFGS: 172 15:29:46 -10.231998 0.0010 BFGS: 173 15:29:46 -10.232000 0.0009 BFGS: 174 15:29:46 -10.232000 0.0013 BFGS: 175 15:29:46 -10.232000 0.0004 BFGS: 176 15:29:46 -10.232000 0.0000 BFGS: 177 15:29:46 -10.232000 0.0000 Minimization converged after 177 steps. Maximum force component: 3.2074343181420783e-13 eV/Angstrom Maximum stress component: 1.3082064067803041e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.69348284] [0.66666666 0.33333334 0.19348284] [0.66666666 0.33333334 0.30651716] [0.33333333 0.66666667 0.80651716]] cellpar = Cell([[8.00010304022971, 2.6990640455556576e-18, 5.930024948437061e-35], [-4.000051520114855, 6.9282924657320475, 1.0244724987759075e-34], [-5.581427172429081e-35, 1.0400631278642245e-34, 10.704712761341524]]) forces = [[ 1.67235324e-48 -3.11632292e-48 -3.20743432e-13] [-5.13648819e-45 -1.21388733e-44 -3.20743432e-13] [ 5.13648819e-45 1.21388733e-44 3.20743432e-13] [-1.67235324e-48 3.11632292e-48 3.20743432e-13]] stress = [-5.61188544e-45 -5.61188544e-45 -1.30820641e-15 7.54961739e-47 -4.36613048e-47 1.85339551e-60] energy per atom = -2.5579999900894776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0