element(s): ['Ca'] AFLOW prototype label: A_oF4_69_a Parameter names: ['a', 'b/a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6138', '0.95457622', '0.98761979'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0 0 0]] spacegroup = 69 cell = [[5.3588, 0, 0], [0, 5.5443, 0], [0, 0, 5.6138]] ========================================= Step Time Energy fmax BFGS: 0 16:54:21 -34.530507 3.9177 BFGS: 1 16:54:21 -34.106974 3.6850 BFGS: 2 16:54:21 -33.693416 3.4674 BFGS: 3 16:54:21 -33.289575 3.4185 BFGS: 4 16:54:21 -32.895129 3.2142 BFGS: 5 16:54:21 -32.509693 3.0230 BFGS: 6 16:54:21 -32.133062 2.8438 BFGS: 7 16:54:21 -31.764983 2.6758 BFGS: 8 16:54:21 -31.405178 2.5180 BFGS: 9 16:54:21 -31.053382 2.3699 BFGS: 10 16:54:21 -30.709334 2.2307 BFGS: 11 16:54:21 -30.372898 2.0998 BFGS: 12 16:54:21 -30.043733 1.9767 BFGS: 13 16:54:21 -29.721506 1.8608 BFGS: 14 16:54:21 -29.406179 1.7514 BFGS: 15 16:54:21 -29.097432 1.6484 BFGS: 16 16:54:21 -28.795029 1.5515 BFGS: 17 16:54:21 -28.498863 1.4602 BFGS: 18 16:54:21 -28.208727 1.3740 BFGS: 19 16:54:21 -27.924456 1.2926 BFGS: 20 16:54:21 -27.645866 1.2157 BFGS: 21 16:54:21 -27.372783 1.1430 BFGS: 22 16:54:21 -27.105140 1.0489 BFGS: 23 16:54:21 -26.842631 0.9545 BFGS: 24 16:54:21 -26.585293 0.9257 BFGS: 25 16:54:21 -26.332699 0.8362 BFGS: 26 16:54:21 -26.084880 0.7820 BFGS: 27 16:54:21 -25.841710 0.7005 BFGS: 28 16:54:21 -25.603057 0.6523 BFGS: 29 16:54:21 -25.368764 0.6361 BFGS: 30 16:54:21 -25.138759 0.5633 BFGS: 31 16:54:21 -24.912858 0.5591 BFGS: 32 16:54:21 -24.691006 0.5229 BFGS: 33 16:54:21 -24.473096 0.4827 BFGS: 34 16:54:21 -24.259066 0.4121 BFGS: 35 16:54:21 -24.048723 0.3791 BFGS: 36 16:54:21 -23.841962 0.3750 BFGS: 37 16:54:21 -23.638818 0.3181 BFGS: 38 16:54:21 -23.439250 0.3164 BFGS: 39 16:54:21 -23.243047 0.2632 BFGS: 40 16:54:21 -23.049930 0.2379 BFGS: 41 16:54:21 -22.860203 0.2135 BFGS: 42 16:54:21 -22.673372 0.1908 BFGS: 43 16:54:21 -22.489595 0.1693 BFGS: 44 16:54:21 -22.308796 0.1488 BFGS: 45 16:54:21 -22.130908 0.1294 BFGS: 46 16:54:21 -21.955853 0.1110 BFGS: 47 16:54:21 -21.783476 0.1233 BFGS: 48 16:54:21 -21.613925 0.0654 BFGS: 49 16:54:21 -21.447079 0.0498 BFGS: 50 16:54:21 -21.282766 0.0217 BFGS: 51 16:54:21 -21.172952 0.0122 BFGS: 52 16:54:21 -21.063775 0.0030 BFGS: 53 16:54:21 -21.059788 0.0028 BFGS: 54 16:54:21 -21.059032 0.0028 BFGS: 55 16:54:21 -21.054824 0.0031 BFGS: 56 16:54:21 -21.049905 0.0035 BFGS: 57 16:54:21 -21.041159 0.0041 BFGS: 58 16:54:21 -21.029122 0.0046 BFGS: 59 16:54:21 -21.014508 0.0049 BFGS: 60 16:54:21 -21.005769 0.0044 BFGS: 61 16:54:21 -21.013297 0.0190 BFGS: 62 16:54:21 -21.019511 0.0185 BFGS: 63 16:54:21 -21.027533 0.0028 BFGS: 64 16:54:21 -21.023892 0.0360 BFGS: 65 16:54:21 -21.013081 0.0190 BFGS: 66 16:54:22 -21.016259 0.0357 BFGS: 67 16:54:22 -21.014077 0.0189 BFGS: 68 16:54:22 -21.014756 0.0188 BFGS: 69 16:54:22 -21.044684 0.0015 BFGS: 70 16:54:22 -21.039054 0.0018 BFGS: 71 16:54:22 -21.017931 0.0186 BFGS: 72 16:54:22 -21.035455 0.0020 BFGS: 73 16:54:22 -21.032988 0.0022 BFGS: 74 16:54:22 -21.017059 0.0187 BFGS: 75 16:54:22 -21.030648 0.0024 BFGS: 76 16:54:22 -21.028992 0.0025 BFGS: 77 16:54:22 -21.016357 0.0187 BFGS: 78 16:54:22 -21.027200 0.0025 BFGS: 79 16:54:22 -21.025944 0.0026 BFGS: 80 16:54:22 -21.016120 0.0187 BFGS: 81 16:54:22 -21.024487 0.0027 BFGS: 82 16:54:22 -21.023445 0.0181 BFGS: 83 16:54:22 -21.024292 0.0027 BFGS: 84 16:54:22 -21.024219 0.0180 BFGS: 85 16:54:22 -21.025061 0.0179 BFGS: 86 16:54:22 -21.024998 0.0179 BFGS: 87 16:54:22 -21.024992 0.0179 BFGS: 88 16:54:22 -21.025153 0.0180 BFGS: 89 16:54:22 -21.025805 0.0179 BFGS: 90 16:54:22 -21.027986 0.0177 BFGS: 91 16:54:22 -21.034035 0.0019 BFGS: 92 16:54:22 -21.032378 0.0172 BFGS: 93 16:54:22 -21.034657 0.0170 BFGS: 94 16:54:22 -21.039712 0.0163 BFGS: 95 16:54:22 -21.053576 0.0022 BFGS: 96 16:54:22 -21.050421 0.0154 BFGS: 97 16:54:22 -21.055959 0.0148 BFGS: 98 16:54:22 -21.064969 0.0033 BFGS: 99 16:54:22 -21.063041 0.0141 BFGS: 100 16:54:22 -21.066942 0.0032 BFGS: 101 16:54:22 -21.065938 0.0138 BFGS: 102 16:54:22 -21.067381 0.0137 BFGS: 103 16:54:22 -21.077476 0.0043 BFGS: 104 16:54:22 -21.074157 0.0130 BFGS: 105 16:54:22 -21.076829 0.0128 BFGS: 106 16:54:22 -21.096328 0.0058 BFGS: 107 16:54:22 -21.088457 0.0121 BFGS: 108 16:54:22 -21.093121 0.0116 BFGS: 109 16:54:22 -21.138896 0.0096 BFGS: 110 16:54:22 -21.116629 0.0096 BFGS: 111 16:54:22 -21.126493 0.0453 BFGS: 112 16:54:22 -21.118180 0.0095 BFGS: 113 16:54:22 -21.119537 0.0078 BFGS: 114 16:54:22 -21.118832 0.0095 BFGS: 115 16:54:22 -21.119221 0.0078 BFGS: 116 16:54:22 -21.119063 0.0078 BFGS: 117 16:54:22 -21.077175 0.0127 BFGS: 118 16:54:22 -21.102687 0.0108 BFGS: 119 16:54:22 -21.144762 0.0466 BFGS: 120 16:54:22 -21.109991 0.0102 BFGS: 121 16:54:22 -21.115623 0.0098 BFGS: 122 16:54:22 -21.157993 0.0112 BFGS: 123 16:54:22 -21.133305 0.0090 BFGS: 124 16:54:22 -21.091260 0.0116 BFGS: 125 16:54:22 -21.113926 0.0099 BFGS: 126 16:54:22 -21.156274 0.0111 BFGS: 127 16:54:22 -21.131969 0.0089 BFGS: 128 16:54:22 -21.089929 0.0117 BFGS: 129 16:54:22 -21.112873 0.0100 BFGS: 130 16:54:22 -21.155220 0.0110 BFGS: 131 16:54:22 -21.131145 0.0089 BFGS: 132 16:54:22 -21.089102 0.0118 BFGS: 133 16:54:22 -21.112222 0.0100 BFGS: 134 16:54:22 -21.154573 0.0109 BFGS: 135 16:54:22 -21.130639 0.0088 BFGS: 136 16:54:22 -21.088589 0.0118 BFGS: 137 16:54:22 -21.111821 0.0100 BFGS: 138 16:54:22 -21.154179 0.0109 BFGS: 139 16:54:22 -21.130329 0.0088 BFGS: 140 16:54:22 -21.088271 0.0119 BFGS: 141 16:54:22 -21.111575 0.0101 BFGS: 142 16:54:22 -21.153941 0.0109 BFGS: 143 16:54:22 -21.130141 0.0088 BFGS: 144 16:54:22 -21.088074 0.0119 BFGS: 145 16:54:22 -21.111425 0.0101 BFGS: 146 16:54:22 -21.153800 0.0109 BFGS: 147 16:54:22 -21.129906 0.0455 BFGS: 148 16:54:22 -21.097769 0.0112 BFGS: 149 16:54:22 -21.103737 0.0107 BFGS: 150 16:54:22 -21.147069 0.0103 BFGS: 151 16:54:22 -21.124406 0.0083 BFGS: 152 16:54:22 -21.081410 0.0124 BFGS: 153 16:54:22 -21.106598 0.0105 BFGS: 154 16:54:22 -21.149908 0.0105 BFGS: 155 16:54:22 -21.126648 0.0085 BFGS: 156 16:54:22 -21.083639 0.0122 BFGS: 157 16:54:22 -21.108368 0.0103 BFGS: 158 16:54:22 -21.151692 0.0107 BFGS: 159 16:54:22 -21.128044 0.0086 BFGS: 160 16:54:22 -21.085015 0.0121 BFGS: 161 16:54:22 -21.109467 0.0102 BFGS: 162 16:54:22 -21.152808 0.0108 BFGS: 163 16:54:22 -21.128914 0.0087 BFGS: 164 16:54:22 -21.085868 0.0120 BFGS: 165 16:54:22 -21.110150 0.0102 BFGS: 166 16:54:22 -21.153507 0.0108 BFGS: 167 16:54:22 -21.129457 0.0087 BFGS: 168 16:54:22 -21.086397 0.0120 BFGS: 169 16:54:22 -21.110576 0.0101 BFGS: 170 16:54:22 -21.153947 0.0109 BFGS: 171 16:54:22 -21.129798 0.0087 BFGS: 172 16:54:22 -21.086725 0.0120 BFGS: 173 16:54:22 -21.110843 0.0101 BFGS: 174 16:54:22 -21.154227 0.0109 BFGS: 175 16:54:22 -21.130014 0.0087 BFGS: 176 16:54:22 -21.086928 0.0120 BFGS: 177 16:54:22 -21.111011 0.0101 BFGS: 178 16:54:22 -21.154406 0.0109 BFGS: 179 16:54:22 -21.130151 0.0088 BFGS: 180 16:54:22 -21.087055 0.0120 BFGS: 181 16:54:22 -21.111117 0.0101 BFGS: 182 16:54:22 -21.154524 0.0109 BFGS: 183 16:54:22 -21.130241 0.0088 BFGS: 184 16:54:22 -21.087134 0.0119 BFGS: 185 16:54:22 -21.111186 0.0101 BFGS: 186 16:54:22 -21.154603 0.0109 BFGS: 187 16:54:22 -21.130301 0.0088 BFGS: 188 16:54:22 -21.087184 0.0119 BFGS: 189 16:54:22 -21.111232 0.0101 BFGS: 190 16:54:22 -21.154659 0.0109 BFGS: 191 16:54:22 -21.130343 0.0088 BFGS: 192 16:54:22 -21.087215 0.0119 BFGS: 193 16:54:22 -21.111263 0.0101 BFGS: 194 16:54:22 -21.154700 0.0109 BFGS: 195 16:54:22 -21.130373 0.0088 BFGS: 196 16:54:22 -21.087235 0.0119 BFGS: 197 16:54:22 -21.111285 0.0101 BFGS: 198 16:54:22 -21.154616 0.0473 BFGS: 199 16:54:22 -21.118134 0.0096 BFGS: 200 16:54:22 -21.123571 0.0082 BFGS: 201 16:54:22 -21.120854 0.0079 BFGS: 202 16:54:22 -21.077875 0.0126 BFGS: 203 16:54:22 -21.103808 0.0107 BFGS: 204 16:54:22 -21.147118 0.0103 BFGS: 205 16:54:22 -21.124354 0.0451 BFGS: 206 16:54:22 -21.094212 0.0114 BFGS: 207 16:54:22 -21.100032 0.0110 BFGS: 208 16:54:22 -21.144403 0.0100 BFGS: 209 16:54:22 -21.121988 0.0080 BFGS: 210 16:54:22 -21.077932 0.0127 BFGS: 211 16:54:22 -21.104457 0.0065 BFGS: 212 16:54:22 -21.095235 0.0113 BFGS: 213 16:54:22 -21.100888 0.0109 BFGS: 214 16:54:22 -21.145245 0.0101 BFGS: 215 16:54:22 -21.122658 0.0081 BFGS: 216 16:54:22 -21.078584 0.0126 BFGS: 217 16:54:22 -21.104913 0.0106 BFGS: 218 16:54:22 -21.149313 0.0105 BFGS: 219 16:54:22 -21.125830 0.0084 BFGS: 220 16:54:22 -21.081722 0.0124 BFGS: 221 16:54:22 -21.107408 0.0104 BFGS: 222 16:54:22 -21.151837 0.0107 BFGS: 223 16:54:22 -21.127796 0.0086 BFGS: 224 16:54:22 -21.083662 0.0122 BFGS: 225 16:54:22 -21.108952 0.0103 BFGS: 226 16:54:22 -21.153403 0.0108 BFGS: 227 16:54:22 -21.129013 0.0087 BFGS: 228 16:54:22 -21.084859 0.0121 BFGS: 229 16:54:22 -21.109907 0.0102 BFGS: 230 16:54:22 -21.154375 0.0109 BFGS: 231 16:54:23 -21.129768 0.0087 BFGS: 232 16:54:23 -21.085597 0.0121 BFGS: 233 16:54:23 -21.110497 0.0101 BFGS: 234 16:54:23 -21.154981 0.0110 BFGS: 235 16:54:23 -21.130237 0.0088 BFGS: 236 16:54:23 -21.086052 0.0120 BFGS: 237 16:54:23 -21.110864 0.0101 BFGS: 238 16:54:23 -21.155361 0.0110 BFGS: 239 16:54:23 -21.130530 0.0088 BFGS: 240 16:54:23 -21.086334 0.0120 BFGS: 241 16:54:23 -21.111092 0.0101 BFGS: 242 16:54:23 -21.155601 0.0110 BFGS: 243 16:54:23 -21.130715 0.0088 BFGS: 244 16:54:23 -21.086507 0.0120 BFGS: 245 16:54:23 -21.111235 0.0101 BFGS: 246 16:54:23 -21.155638 0.0474 BFGS: 247 16:54:23 -21.118270 0.0095 BFGS: 248 16:54:23 -21.123847 0.0082 BFGS: 249 16:54:23 -21.121066 0.0080 BFGS: 250 16:54:23 -21.077015 0.0127 BFGS: 251 16:54:23 -21.103671 0.0107 BFGS: 252 16:54:23 -21.147937 0.0469 BFGS: 253 16:54:23 -21.111286 0.0101 BFGS: 254 16:54:23 -21.117161 0.0096 BFGS: 255 16:54:23 -21.161762 0.0116 BFGS: 256 16:54:23 -21.135488 0.0092 BFGS: 257 16:54:23 -21.091215 0.0116 BFGS: 258 16:54:23 -21.114975 0.0098 BFGS: 259 16:54:23 -21.159439 0.0477 BFGS: 260 16:54:23 -21.121791 0.0080 BFGS: 261 16:54:23 -21.113932 0.0099 BFGS: 262 16:54:23 -21.117936 0.0096 BFGS: 263 16:54:23 -21.162581 0.0116 BFGS: 264 16:54:23 -21.136116 0.0093 BFGS: 265 16:54:23 -21.091779 0.0116 BFGS: 266 16:54:23 -21.115451 0.0098 BFGS: 267 16:54:23 -21.159980 0.0478 BFGS: 268 16:54:23 -21.122241 0.0081 BFGS: 269 16:54:23 -21.114325 0.0098 BFGS: 270 16:54:23 -21.118340 0.0095 BFGS: 271 16:54:23 -21.163052 0.0117 BFGS: 272 16:54:23 -21.136340 0.0460 BFGS: 273 16:54:23 -21.099863 0.0110 BFGS: 274 16:54:23 -21.106471 0.0105 BFGS: 275 16:54:23 -21.152106 0.0107 BFGS: 276 16:54:23 -21.127584 0.0085 BFGS: 277 16:54:23 -21.082325 0.0123 BFGS: 278 16:54:23 -21.108448 0.0103 BFGS: 279 16:54:23 -21.154017 0.0109 BFGS: 280 16:54:23 -21.129107 0.0087 BFGS: 281 16:54:23 -21.083851 0.0122 BFGS: 282 16:54:23 -21.109648 0.0102 BFGS: 283 16:54:23 -21.155220 0.0110 BFGS: 284 16:54:23 -21.130047 0.0087 BFGS: 285 16:54:23 -21.084777 0.0121 BFGS: 286 16:54:23 -21.110384 0.0102 BFGS: 287 16:54:23 -21.155969 0.0110 BFGS: 288 16:54:23 -21.130626 0.0088 BFGS: 289 16:54:23 -21.085344 0.0121 BFGS: 290 16:54:23 -21.110836 0.0101 BFGS: 291 16:54:23 -21.156434 0.0111 BFGS: 292 16:54:23 -21.130863 0.0456 BFGS: 293 16:54:23 -21.096466 0.0113 BFGS: 294 16:54:23 -21.102928 0.0108 BFGS: 295 16:54:23 -21.149500 0.0105 BFGS: 296 16:54:23 -21.125236 0.0083 BFGS: 297 16:54:23 -21.079015 0.0126 BFGS: 298 16:54:23 -21.106315 0.0105 BFGS: 299 16:54:23 -21.152857 0.0108 BFGS: 300 16:54:23 -21.127866 0.0086 BFGS: 301 16:54:23 -21.081634 0.0124 BFGS: 302 16:54:23 -21.108378 0.0103 BFGS: 303 16:54:23 -21.154932 0.0110 BFGS: 304 16:54:23 -21.129478 0.0087 BFGS: 305 16:54:23 -21.083226 0.0123 BFGS: 306 16:54:23 -21.109637 0.0102 BFGS: 307 16:54:23 -21.156209 0.0111 BFGS: 308 16:54:23 -21.130466 0.0088 BFGS: 309 16:54:23 -21.084196 0.0122 BFGS: 310 16:54:23 -21.110407 0.0102 BFGS: 311 16:54:23 -21.156995 0.0111 BFGS: 312 16:54:23 -21.131071 0.0088 BFGS: 313 16:54:23 -21.084789 0.0122 BFGS: 314 16:54:23 -21.110950 0.0071 BFGS: 315 16:54:23 -21.100981 0.0109 BFGS: 316 16:54:23 -21.106765 0.0104 BFGS: 317 16:54:23 -21.153356 0.0108 BFGS: 318 16:54:23 -21.128244 0.0086 BFGS: 319 16:54:23 -21.081952 0.0124 BFGS: 320 16:54:23 -21.108661 0.0103 BFGS: 321 16:54:23 -21.155275 0.0110 BFGS: 322 16:54:23 -21.129730 0.0087 BFGS: 323 16:54:23 -21.083417 0.0123 BFGS: 324 16:54:23 -21.109821 0.0102 BFGS: 325 16:54:23 -21.156454 0.0111 BFGS: 326 16:54:23 -21.130640 0.0088 BFGS: 327 16:54:23 -21.084310 0.0122 BFGS: 328 16:54:23 -21.110530 0.0101 BFGS: 329 16:54:23 -21.157178 0.0112 BFGS: 330 16:54:23 -21.131198 0.0088 BFGS: 331 16:54:23 -21.084855 0.0121 BFGS: 332 16:54:23 -21.110965 0.0101 BFGS: 333 16:54:23 -21.157625 0.0112 BFGS: 334 16:54:23 -21.131542 0.0089 BFGS: 335 16:54:23 -21.085187 0.0121 BFGS: 336 16:54:23 -21.111232 0.0101 BFGS: 337 16:54:23 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0.0000 BFGS: 9911 16:56:00 -21.225843 0.0000 BFGS: 9912 16:56:00 -21.225843 0.0000 BFGS: 9913 16:56:00 -21.225843 0.0000 BFGS: 9914 16:56:00 -21.225843 0.0000 BFGS: 9915 16:56:00 -21.225843 0.0000 BFGS: 9916 16:56:00 -21.225843 0.0000 BFGS: 9917 16:56:00 -21.225915 0.0170 BFGS: 9918 16:56:00 -21.225843 0.0000 BFGS: 9919 16:56:00 -21.225843 0.0000 BFGS: 9920 16:56:00 -21.225976 0.0291 BFGS: 9921 16:56:00 -21.225843 0.0000 BFGS: 9922 16:56:00 -21.225843 0.0000 BFGS: 9923 16:56:00 -21.225843 0.0000 BFGS: 9924 16:56:00 -21.225843 0.0000 BFGS: 9925 16:56:00 -21.225843 0.0000 BFGS: 9926 16:56:00 -21.225843 0.0000 BFGS: 9927 16:56:00 -21.225843 0.0000 BFGS: 9928 16:56:00 -21.225843 0.0000 BFGS: 9929 16:56:00 -21.225843 0.0000 BFGS: 9930 16:56:00 -21.225915 0.0170 BFGS: 9931 16:56:00 -21.225843 0.0000 BFGS: 9932 16:56:00 -21.225843 0.0000 BFGS: 9933 16:56:00 -21.225843 0.0000 BFGS: 9934 16:56:00 -21.225843 0.0000 BFGS: 9935 16:56:00 -21.225843 0.0000 BFGS: 9936 16:56:00 -21.225843 0.0000 BFGS: 9937 16:56:00 -21.225843 0.0000 BFGS: 9938 16:56:00 -21.225915 0.0170 BFGS: 9939 16:56:00 -21.225843 0.0000 BFGS: 9940 16:56:00 -21.225915 0.0170 BFGS: 9941 16:56:00 -21.225842 0.0000 BFGS: 9942 16:56:00 -21.225843 0.0000 BFGS: 9943 16:56:00 -21.225843 0.0000 BFGS: 9944 16:56:00 -21.225843 0.0000 BFGS: 9945 16:56:00 -21.225843 0.0000 BFGS: 9946 16:56:00 -21.225843 0.0000 BFGS: 9947 16:56:00 -21.225843 0.0000 BFGS: 9948 16:56:00 -21.225843 0.0000 BFGS: 9949 16:56:00 -21.225843 0.0000 BFGS: 9950 16:56:00 -21.225843 0.0000 BFGS: 9951 16:56:00 -21.225843 0.0000 BFGS: 9952 16:56:00 -21.225843 0.0000 BFGS: 9953 16:56:00 -21.225915 0.0170 BFGS: 9954 16:56:00 -21.225843 0.0000 BFGS: 9955 16:56:00 -21.225843 0.0000 BFGS: 9956 16:56:00 -21.225915 0.0170 BFGS: 9957 16:56:00 -21.225914 0.0170 BFGS: 9958 16:56:00 -21.225836 0.0001 BFGS: 9959 16:56:00 -21.225839 0.0000 BFGS: 9960 16:56:00 -21.225915 0.0170 BFGS: 9961 16:56:00 -21.225843 0.0000 BFGS: 9962 16:56:00 -21.225843 0.0000 BFGS: 9963 16:56:00 -21.225843 0.0000 BFGS: 9964 16:56:00 -21.225843 0.0000 BFGS: 9965 16:56:00 -21.225843 0.0000 BFGS: 9966 16:56:00 -21.225843 0.0000 BFGS: 9967 16:56:00 -21.225843 0.0000 BFGS: 9968 16:56:00 -21.225915 0.0170 BFGS: 9969 16:56:00 -21.225843 0.0000 BFGS: 9970 16:56:00 -21.225843 0.0000 BFGS: 9971 16:56:00 -21.225843 0.0000 BFGS: 9972 16:56:00 -21.225843 0.0000 BFGS: 9973 16:56:00 -21.225843 0.0000 BFGS: 9974 16:56:00 -21.225843 0.0000 BFGS: 9975 16:56:00 -21.225843 0.0000 BFGS: 9976 16:56:00 -21.225843 0.0000 BFGS: 9977 16:56:00 -21.225843 0.0000 BFGS: 9978 16:56:00 -21.225843 0.0000 BFGS: 9979 16:56:00 -21.225843 0.0000 BFGS: 9980 16:56:00 -21.225843 0.0000 BFGS: 9981 16:56:00 -21.225915 0.0170 BFGS: 9982 16:56:00 -21.225842 0.0000 BFGS: 9983 16:56:00 -21.225914 0.0170 BFGS: 9984 16:56:01 -21.225845 0.0000 BFGS: 9985 16:56:01 -21.225843 0.0000 BFGS: 9986 16:56:01 -21.225843 0.0000 BFGS: 9987 16:56:01 -21.225915 0.0170 BFGS: 9988 16:56:01 -21.225843 0.0000 BFGS: 9989 16:56:01 -21.225843 0.0000 BFGS: 9990 16:56:01 -21.225843 0.0000 BFGS: 9991 16:56:01 -21.225843 0.0000 BFGS: 9992 16:56:01 -21.225843 0.0000 BFGS: 9993 16:56:01 -21.225843 0.0000 BFGS: 9994 16:56:01 -21.225843 0.0000 BFGS: 9995 16:56:01 -21.225843 0.0000 BFGS: 9996 16:56:01 -21.225843 0.0000 BFGS: 9997 16:56:01 -21.225915 0.0170 BFGS: 9998 16:56:01 -21.225843 0.0000 BFGS: 9999 16:56:01 -21.225843 0.0000 BFGS: 10000 16:56:01 -21.225843 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.427079009889661e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[8.957848511213651, 8.926640697143623e-36, 0.0], [-2.6374924278311206e-36, 8.957849666666513, 0.0], [0.0, 0.0, 8.957850691590068]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [7.50928304e-11 1.46861336e-10 5.42707901e-10 0.00000000e+00 0.00000000e+00 1.20006013e-36] energy per atom = -5.3064606478287715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF4_69_a, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.