element(s): ['Mg', 'O'] AFLOW prototype label: AB_hP4_194_c_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5261', '1.2017243'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[3.5261, 0, 0], [-1.76305, 3.0536921762843, 0], [0, 0, 4.2374]] ========================================= Step Time Energy fmax BFGS: 0 13:05:47 -83.768876 1.024910 BFGS: 1 13:05:47 -83.809935 0.882614 BFGS: 2 13:05:47 -83.903374 0.374706 BFGS: 3 13:05:47 -83.921300 0.070019 BFGS: 4 13:05:47 -83.921547 0.026014 BFGS: 5 13:05:48 -83.921564 0.025205 BFGS: 6 13:05:48 -83.921833 0.001238 BFGS: 7 13:05:48 -83.921827 0.000034 BFGS: 8 13:05:48 -83.921823 0.000002 BFGS: 9 13:05:48 -83.921827 0.000001 BFGS: 10 13:05:48 -83.921819 0.000002 BFGS: 11 13:05:48 -83.921824 0.000002 BFGS: 12 13:05:48 -83.921823 0.000000 BFGS: 13 13:05:48 -83.921825 0.000001 BFGS: 14 13:05:48 -83.921823 0.000000 BFGS: 15 13:05:48 -83.921823 0.000000 BFGS: 16 13:05:48 -83.921823 0.000000 BFGS: 17 13:05:48 -83.921823 0.000000 BFGS: 18 13:05:48 -83.921823 0.000000 BFGS: 19 13:05:48 -83.921823 0.000000 BFGS: 20 13:05:48 -83.921823 0.000000 BFGS: 21 13:05:48 -83.921856 0.000086 BFGS: 22 13:05:48 -83.921825 0.000053 BFGS: 23 13:05:48 -83.921824 0.000034 BFGS: 24 13:05:48 -83.921821 0.000002 BFGS: 25 13:05:48 -83.921822 0.000001 BFGS: 26 13:05:48 -83.921823 0.000003 BFGS: 27 13:05:48 -83.921820 0.000002 BFGS: 28 13:05:48 -83.921823 0.000002 BFGS: 29 13:05:48 -83.921825 0.000001 BFGS: 30 13:05:48 -83.921823 0.000031 BFGS: 31 13:05:48 -83.921820 0.000002 BFGS: 32 13:05:48 -83.921825 0.000002 BFGS: 33 13:05:48 -83.921828 0.000002 BFGS: 34 13:05:48 -83.921824 0.000003 BFGS: 35 13:05:48 -83.921825 0.000001 BFGS: 36 13:05:48 -83.921820 0.000002 BFGS: 37 13:05:48 -83.921821 0.000008 BFGS: 38 13:05:48 -83.921825 0.000001 BFGS: 39 13:05:48 -83.921824 0.000001 BFGS: 40 13:05:48 -83.921825 0.000000 BFGS: 41 13:05:48 -83.921825 0.000000 BFGS: 42 13:05:48 -83.921825 0.000000 BFGS: 43 13:05:48 -83.921823 0.000002 BFGS: 44 13:05:48 -83.921825 0.000001 BFGS: 45 13:05:48 -83.921823 0.000001 BFGS: 46 13:05:48 -83.921825 0.000001 BFGS: 47 13:05:48 -83.921828 0.000002 BFGS: 48 13:05:48 -83.921824 0.000001 BFGS: 49 13:05:48 -83.921822 0.000002 BFGS: 50 13:05:48 -83.921825 0.000002 BFGS: 51 13:05:48 -83.921819 0.000002 BFGS: 52 13:05:48 -83.921858 0.000088 BFGS: 53 13:05:48 -83.921829 0.000020 BFGS: 54 13:05:48 -83.921821 0.000019 BFGS: 55 13:05:48 -83.921823 0.000039 BFGS: 56 13:05:48 -83.921858 0.000086 BFGS: 57 13:05:48 -83.921824 0.000074 BFGS: 58 13:05:48 -83.921823 0.000040 BFGS: 59 13:05:48 -83.921827 0.000003 BFGS: 60 13:05:48 -83.921825 0.000002 BFGS: 61 13:05:48 -83.921825 0.000002 BFGS: 62 13:05:48 -83.921825 0.000002 BFGS: 63 13:05:48 -83.921822 0.000003 BFGS: 64 13:05:48 -83.921828 0.000003 BFGS: 65 13:05:48 -83.921825 0.000002 BFGS: 66 13:05:48 -83.921826 0.000002 BFGS: 67 13:05:48 -83.921820 0.000003 BFGS: 68 13:05:48 -83.921828 0.000003 BFGS: 69 13:05:48 -83.921823 0.000003 BFGS: 70 13:05:48 -83.921820 0.000003 BFGS: 71 13:05:48 -83.921821 0.000002 BFGS: 72 13:05:48 -83.921828 0.000003 BFGS: 73 13:05:48 -83.921824 0.000003 BFGS: 74 13:05:48 -83.921820 0.000002 BFGS: 75 13:05:48 -83.921826 0.000001 BFGS: 76 13:05:48 -83.921820 0.000002 BFGS: 77 13:05:48 -83.921826 0.000001 BFGS: 78 13:05:48 -83.921820 0.000002 BFGS: 79 13:05:48 -83.921826 0.000001 BFGS: 80 13:05:48 -83.921820 0.000002 BFGS: 81 13:05:48 -83.921826 0.000001 BFGS: 82 13:05:48 -83.921821 0.000002 BFGS: 83 13:05:48 -83.921826 0.000001 BFGS: 84 13:05:48 -83.921826 0.000001 BFGS: 85 13:05:48 -83.921824 0.000002 BFGS: 86 13:05:48 -83.921824 0.000002 BFGS: 87 13:05:48 -83.921829 0.000002 BFGS: 88 13:05:48 -83.921823 0.000002 BFGS: 89 13:05:48 -83.921824 0.000002 BFGS: 90 13:05:48 -83.921824 0.000002 BFGS: 91 13:05:48 -83.921829 0.000002 BFGS: 92 13:05:48 -83.921823 0.000002 BFGS: 93 13:05:48 -83.921824 0.000002 BFGS: 94 13:05:48 -83.921825 0.000001 BFGS: 95 13:05:48 -83.921824 0.000002 BFGS: 96 13:05:48 -83.921825 0.000001 BFGS: 97 13:05:48 -83.921825 0.000001 BFGS: 98 13:05:48 -83.921820 0.000004 BFGS: 99 13:05:48 -83.921826 0.000001 BFGS: 100 13:05:48 -83.921825 0.000001 BFGS: 101 13:05:48 -83.921825 0.000001 BFGS: 102 13:05:48 -83.921823 0.000001 BFGS: 103 13:05:48 -83.921825 0.000001 BFGS: 104 13:05:48 -83.921825 0.000001 BFGS: 105 13:05:48 -83.921823 0.000001 BFGS: 106 13:05:48 -83.921825 0.000001 BFGS: 107 13:05:48 -83.921823 0.000001 BFGS: 108 13:05:48 -83.921825 0.000001 BFGS: 109 13:05:48 -83.921823 0.000001 BFGS: 110 13:05:48 -83.921825 0.000001 BFGS: 111 13:05:49 -83.921823 0.000001 BFGS: 112 13:05:49 -83.921825 0.000001 BFGS: 113 13:05:49 -83.921823 0.000001 BFGS: 114 13:05:49 -83.921825 0.000001 BFGS: 115 13:05:49 -83.921823 0.000000 BFGS: 116 13:05:49 -83.921823 0.000000 BFGS: 117 13:05:49 -83.921825 0.000001 BFGS: 118 13:05:49 -83.921823 0.000000 BFGS: 119 13:05:49 -83.921823 0.000000 BFGS: 120 13:05:49 -83.921825 0.000001 BFGS: 121 13:05:49 -83.921823 0.000000 BFGS: 122 13:05:49 -83.921823 0.000000 BFGS: 123 13:05:49 -83.921825 0.000001 BFGS: 124 13:05:49 -83.921823 0.000000 BFGS: 125 13:05:49 -83.921823 0.000000 BFGS: 126 13:05:49 -83.921825 0.000001 BFGS: 127 13:05:49 -83.921823 0.000000 BFGS: 128 13:05:49 -83.921823 0.000000 BFGS: 129 13:05:49 -83.921825 0.000001 BFGS: 130 13:05:49 -83.921823 0.000000 BFGS: 131 13:05:49 -83.921823 0.000000 BFGS: 132 13:05:49 -83.921825 0.000001 BFGS: 133 13:05:49 -83.921823 0.000000 BFGS: 134 13:05:49 -83.921823 0.000000 BFGS: 135 13:05:49 -83.921824 0.000000 BFGS: 136 13:05:49 -83.921825 0.000001 BFGS: 137 13:05:49 -83.921823 0.000000 BFGS: 138 13:05:49 -83.921823 0.000000 BFGS: 139 13:05:49 -83.921824 0.000000 BFGS: 140 13:05:49 -83.921825 0.000001 BFGS: 141 13:05:49 -83.921823 0.000000 BFGS: 142 13:05:49 -83.921823 0.000000 BFGS: 143 13:05:49 -83.921824 0.000000 BFGS: 144 13:05:49 -83.921825 0.000001 BFGS: 145 13:05:49 -83.921823 0.000000 BFGS: 146 13:05:49 -83.921823 0.000000 BFGS: 147 13:05:49 -83.921824 0.000000 BFGS: 148 13:05:49 -83.921825 0.000001 BFGS: 149 13:05:49 -83.921823 0.000000 BFGS: 150 13:05:49 -83.921823 0.000000 BFGS: 151 13:05:49 -83.921824 0.000000 BFGS: 152 13:05:49 -83.921825 0.000001 BFGS: 153 13:05:49 -83.921857 0.000086 BFGS: 154 13:05:49 -83.921830 0.000029 BFGS: 155 13:05:49 -83.921824 0.000024 BFGS: 156 13:05:49 -83.921822 0.000009 BFGS: 157 13:05:49 -83.921820 0.000001 BFGS: 158 13:05:49 -83.921823 0.000001 BFGS: 159 13:05:49 -83.921827 0.000001 BFGS: 160 13:05:49 -83.921826 0.000000 BFGS: 161 13:05:49 -83.921826 0.000000 BFGS: 162 13:05:49 -83.921826 0.000000 BFGS: 163 13:05:49 -83.921826 0.000000 BFGS: 164 13:05:49 -83.921826 0.000000 BFGS: 165 13:05:49 -83.921826 0.000000 BFGS: 166 13:05:49 -83.921826 0.000000 BFGS: 167 13:05:49 -83.921826 0.000000 BFGS: 168 13:05:49 -83.921826 0.000000 BFGS: 169 13:05:49 -83.921826 0.000000 BFGS: 170 13:05:49 -83.921826 0.000000 BFGS: 171 13:05:49 -83.921826 0.000000 BFGS: 172 13:05:49 -83.921826 0.000000 BFGS: 173 13:05:49 -83.921826 0.000000 BFGS: 174 13:05:49 -83.921826 0.000000 BFGS: 175 13:05:49 -83.921826 0.000000 BFGS: 176 13:05:49 -83.921826 0.000000 BFGS: 177 13:05:49 -83.921826 0.000000 BFGS: 178 13:05:49 -83.921826 0.000000 BFGS: 179 13:05:49 -83.921860 0.000086 BFGS: 180 13:05:49 -83.921824 0.000077 BFGS: 181 13:05:49 -83.921824 0.000040 BFGS: 182 13:05:49 -83.921824 0.000001 BFGS: 183 13:05:49 -83.921824 0.000001 BFGS: 184 13:05:49 -83.921824 0.000001 BFGS: 185 13:05:49 -83.921824 0.000001 BFGS: 186 13:05:49 -83.921824 0.000001 BFGS: 187 13:05:49 -83.921824 0.000001 BFGS: 188 13:05:49 -83.921824 0.000001 BFGS: 189 13:05:49 -83.921824 0.000001 BFGS: 190 13:05:49 -83.921824 0.000001 BFGS: 191 13:05:49 -83.921824 0.000001 BFGS: 192 13:05:49 -83.921824 0.000001 BFGS: 193 13:05:49 -83.921824 0.000001 BFGS: 194 13:05:49 -83.921824 0.000001 BFGS: 195 13:05:49 -83.921824 0.000001 BFGS: 196 13:05:49 -83.921824 0.000001 BFGS: 197 13:05:49 -83.921824 0.000001 BFGS: 198 13:05:49 -83.921824 0.000001 BFGS: 199 13:05:49 -83.921824 0.000000 BFGS: 200 13:05:49 -83.921824 0.000000 BFGS: 201 13:05:49 -83.921824 0.000000 BFGS: 202 13:05:49 -83.921824 0.000000 BFGS: 203 13:05:50 -83.921824 0.000000 BFGS: 204 13:05:50 -83.921824 0.000000 BFGS: 205 13:05:50 -83.921824 0.000000 BFGS: 206 13:05:50 -83.921824 0.000000 BFGS: 207 13:05:50 -83.921824 0.000000 BFGS: 208 13:05:50 -83.921824 0.000000 BFGS: 209 13:05:50 -83.921824 0.000000 BFGS: 210 13:05:50 -83.921824 0.000000 BFGS: 211 13:05:50 -83.921824 0.000000 BFGS: 212 13:05:50 -83.921824 0.000000 BFGS: 213 13:05:50 -83.921824 0.000000 BFGS: 214 13:05:50 -83.921824 0.000000 BFGS: 215 13:05:50 -83.921824 0.000000 BFGS: 216 13:05:50 -83.921857 0.000086 BFGS: 217 13:05:50 -83.921825 0.000080 BFGS: 218 13:05:50 -83.921824 0.000041 BFGS: 219 13:05:50 -83.921822 0.000001 BFGS: 220 13:05:50 -83.921825 0.000001 BFGS: 221 13:05:50 -83.921823 0.000000 BFGS: 222 13:05:50 -83.921824 0.000000 BFGS: 223 13:05:50 -83.921824 0.000000 BFGS: 224 13:05:50 -83.921824 0.000000 BFGS: 225 13:05:50 -83.921824 0.000000 BFGS: 226 13:05:50 -83.921824 0.000000 BFGS: 227 13:05:50 -83.921824 0.000000 BFGS: 228 13:05:50 -83.921824 0.000000 BFGS: 229 13:05:50 -83.921824 0.000000 BFGS: 230 13:05:50 -83.921824 0.000000 BFGS: 231 13:05:50 -83.921824 0.000000 BFGS: 232 13:05:50 -83.921824 0.000000 BFGS: 233 13:05:50 -83.921824 0.000000 BFGS: 234 13:05:50 -83.921824 0.000000 BFGS: 235 13:05:50 -83.921824 0.000000 BFGS: 236 13:05:50 -83.921824 0.000000 BFGS: 237 13:05:50 -83.921824 0.000000 BFGS: 238 13:05:50 -83.921824 0.000000 BFGS: 239 13:05:50 -83.921824 0.000000 BFGS: 240 13:05:50 -83.921824 0.000000 BFGS: 241 13:05:50 -83.921824 0.000000 BFGS: 242 13:05:50 -83.921824 0.000000 BFGS: 243 13:05:50 -83.921824 0.000000 BFGS: 244 13:05:50 -83.921824 0.000000 BFGS: 245 13:05:50 -83.921824 0.000000 BFGS: 246 13:05:50 -83.921824 0.000000 BFGS: 247 13:05:50 -83.921824 0.000000 BFGS: 248 13:05:50 -83.921824 0.000000 BFGS: 249 13:05:50 -83.921824 0.000000 BFGS: 250 13:05:50 -83.921824 0.000000 BFGS: 251 13:05:50 -83.921824 0.000000 Minimization converged after 251 steps. Maximum force component: 4.072356051348693e-23 eV/Angstrom Maximum stress component: 8.801536647854996e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'O', 'O'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.75 ] [0.66666666 0.33333334 0.25 ]] cellpar = Cell([[3.4347742166088233, 2.0084439586666767e-17, 4.735052946812898e-37], [-1.7173871083044117, 2.97460172784702, -2.4432673170200332e-36], [6.225039074996558e-37, 2.5266335336163563e-36, 4.149135433353675]]) forces = [[ 8.52353592e-24 -1.64035525e-24 2.39181397e-60] [-1.61000123e-23 1.47631973e-23 -1.31706052e-59] [-4.07235605e-23 3.11667498e-23 -2.87330244e-59] [ 4.07235605e-23 -3.11667498e-23 2.87330244e-59]] stress = [ 4.64092815e-10 4.64092815e-10 -8.80153665e-10 -6.74120906e-33 -2.45054299e-33 9.38308596e-25] energy per atom = -20.980455911136474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0