element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_aP34_2_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7094', '1.73682', '1.2747399', '89.2224', '108.59', '100.0086', '0.4241085', '0.93304981', '0.70226959', '0.19735013', '0.53107328', '0.44105015', '0.45425289', '0.56471631', '0.16327253', '0.99107266', '0.61233877', '0.085792189', '0.18046651', '0.65208459', '0.80001631', '0.67011304', '0.72062568', '0.74491502', '0.93397481', '0.75151145', '0.41889351', '0.44060724', '0.79535338', '0.35056967', '0.63042058', '0.84728778', '0.074769992', '0.1206794', '0.8963194', '0.020134531', '0.90605718', '0.97196777', '0.64043135', '0.75914151', '0.91701917', '0.85167086', '0.77394915', '0.90763428', '0.36102263', '0.30820007', '0.74354035', '0.074465868', '0.30065573', '0.74041063', '0.56697535', '0.8187919', '0.56514961', '0.80194026', '0.81191384', '0.56045675', '0.29718483'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.4241085 0.93304981 0.70226959] [0.19735013 0.53107328 0.44105015] [0.45425289 0.56471631 0.16327253] [0.99107266 0.61233877 0.08579219] [0.18046651 0.65208459 0.80001631] [0.67011304 0.72062568 0.74491502] [0.93397481 0.75151145 0.41889351] [0.44060724 0.79535338 0.35056967] [0.63042058 0.84728778 0.07476999] [0.1206794 0.8963194 0.02013453] [0.90605718 0.97196777 0.64043135] [0.75914151 0.91701917 0.85167086] [0.77394915 0.90763428 0.36102263] [0.30820007 0.74354035 0.07446587] [0.30065573 0.74041063 0.56697535] [0.8187919 0.56514961 0.80194026] [0.81191384 0.56045675 0.29718483]] spacegroup = 2 cell = [[5.7094, 0, 0], [-1.7233958326809, 9.7652920716125, 0], [-2.3201819143012, -0.30917173979777, 6.8913317087382]] ========================================= Step Time Energy fmax BFGS: 0 17:43:58 -459.455878 3.567867 BFGS: 1 17:43:59 -461.046704 1.675541 BFGS: 2 17:43:59 -461.763739 1.368337 BFGS: 3 17:43:59 -461.982848 1.327671 BFGS: 4 17:43:59 -462.254515 1.269652 BFGS: 5 17:44:00 -462.474657 1.211604 BFGS: 6 17:44:00 -462.662808 1.153992 BFGS: 7 17:44:00 -462.832483 1.106893 BFGS: 8 17:44:00 -462.990845 1.061988 BFGS: 9 17:44:01 -463.142448 1.016339 BFGS: 10 17:44:01 -463.288199 0.970144 BFGS: 11 17:44:01 -463.428762 0.923524 BFGS: 12 17:44:01 -463.564368 0.876571 BFGS: 13 17:44:01 -463.694600 0.829325 BFGS: 14 17:44:02 -463.819641 0.781795 BFGS: 15 17:44:02 -463.939409 0.733974 BFGS: 16 17:44:02 -464.053512 0.685825 BFGS: 17 17:44:03 -464.162831 0.637362 BFGS: 18 17:44:03 -464.267298 0.588567 BFGS: 19 17:44:03 -464.366410 0.544902 BFGS: 20 17:44:04 -464.460851 0.526959 BFGS: 21 17:44:04 -464.550788 0.505092 BFGS: 22 17:44:04 -464.635718 0.488383 BFGS: 23 17:44:04 -464.715561 0.481326 BFGS: 24 17:44:04 -464.790258 0.466399 BFGS: 25 17:44:05 -464.859452 0.442726 BFGS: 26 17:44:05 -464.922760 0.408968 BFGS: 27 17:44:05 -464.979359 0.363259 BFGS: 28 17:44:06 -465.029151 0.302557 BFGS: 29 17:44:06 -465.071338 0.225870 BFGS: 30 17:44:06 -465.105261 0.211335 BFGS: 31 17:44:06 -465.118657 0.205500 BFGS: 32 17:44:07 -465.136608 0.164236 BFGS: 33 17:44:07 -465.140333 0.175661 BFGS: 34 17:44:07 -465.144638 0.157084 BFGS: 35 17:44:07 -465.153859 0.143231 BFGS: 36 17:44:07 -465.171403 0.131469 BFGS: 37 17:44:07 -465.189885 0.124118 BFGS: 38 17:44:07 -465.203816 0.146981 BFGS: 39 17:44:07 -465.213129 0.159163 BFGS: 40 17:44:07 -465.222323 0.159157 BFGS: 41 17:44:08 -465.228497 0.139612 BFGS: 42 17:44:08 -465.230143 0.108743 BFGS: 43 17:44:08 -465.230429 0.102705 BFGS: 44 17:44:09 -465.231762 0.090962 BFGS: 45 17:44:09 -465.235705 0.085188 BFGS: 46 17:44:09 -465.241994 0.095523 BFGS: 47 17:44:09 -465.247850 0.079930 BFGS: 48 17:44:09 -465.251153 0.064142 BFGS: 49 17:44:10 -465.253337 0.061316 BFGS: 50 17:44:10 -465.254385 0.069174 BFGS: 51 17:44:10 -465.254650 0.075164 BFGS: 52 17:44:10 -465.254602 0.062538 BFGS: 53 17:44:10 -465.255159 0.054626 BFGS: 54 17:44:10 -465.256676 0.050272 BFGS: 55 17:44:10 -465.258448 0.051775 BFGS: 56 17:44:11 -465.260113 0.047690 BFGS: 57 17:44:11 -465.260781 0.033054 BFGS: 58 17:44:11 -465.260413 0.031105 BFGS: 59 17:44:11 -465.259762 0.029522 BFGS: 60 17:44:11 -465.259414 0.028758 BFGS: 61 17:44:11 -465.259456 0.028520 BFGS: 62 17:44:11 -465.259865 0.028772 BFGS: 63 17:44:11 -465.260613 0.029561 BFGS: 64 17:44:11 -465.261551 0.030610 BFGS: 65 17:44:11 -465.262510 0.031086 BFGS: 66 17:44:11 -465.263306 0.031016 BFGS: 67 17:44:11 -465.263630 0.033962 BFGS: 68 17:44:11 -465.263262 0.034720 BFGS: 69 17:44:12 -465.263046 0.028082 BFGS: 70 17:44:12 -465.263117 0.025965 BFGS: 71 17:44:12 -465.263679 0.026765 BFGS: 72 17:44:12 -465.264626 0.024568 BFGS: 73 17:44:12 -465.265457 0.019594 BFGS: 74 17:44:12 -465.265949 0.017801 BFGS: 75 17:44:12 -465.265991 0.016195 BFGS: 76 17:44:12 -465.265763 0.013750 BFGS: 77 17:44:12 -465.265504 0.013121 BFGS: 78 17:44:12 -465.265405 0.013783 BFGS: 79 17:44:12 -465.265495 0.013169 BFGS: 80 17:44:12 -465.265719 0.011695 BFGS: 81 17:44:12 -465.265957 0.011716 BFGS: 82 17:44:12 -465.266112 0.011184 BFGS: 83 17:44:12 -465.266133 0.009823 BFGS: 84 17:44:12 -465.266044 0.010183 BFGS: 85 17:44:12 -465.265921 0.009813 BFGS: 86 17:44:12 -465.265848 0.010479 BFGS: 87 17:44:12 -465.265867 0.008319 BFGS: 88 17:44:12 -465.265989 0.007082 BFGS: 89 17:44:12 -465.266142 0.005865 BFGS: 90 17:44:12 -465.266201 0.004838 BFGS: 91 17:44:13 -465.266128 0.006232 BFGS: 92 17:44:13 -465.266050 0.006612 BFGS: 93 17:44:13 -465.265910 0.005407 BFGS: 94 17:44:13 -465.265868 0.003777 BFGS: 95 17:44:13 -465.265953 0.003272 BFGS: 96 17:44:13 -465.266013 0.003202 BFGS: 97 17:44:13 -465.266112 0.002683 BFGS: 98 17:44:13 -465.266119 0.001905 BFGS: 99 17:44:13 -465.266097 0.001287 BFGS: 100 17:44:13 -465.266068 0.001425 BFGS: 101 17:44:13 -465.266044 0.001315 BFGS: 102 17:44:13 -465.266037 0.001179 BFGS: 103 17:44:14 -465.266048 0.000901 BFGS: 104 17:44:14 -465.266063 0.000932 BFGS: 105 17:44:14 -465.266087 0.000996 BFGS: 106 17:44:14 -465.266091 0.001038 BFGS: 107 17:44:14 -465.266087 0.000894 BFGS: 108 17:44:14 -465.266074 0.000797 BFGS: 109 17:44:15 -465.266061 0.000855 BFGS: 110 17:44:15 -465.266042 0.001155 BFGS: 111 17:44:15 -465.266053 0.001163 BFGS: 112 17:44:16 -465.266064 0.000997 BFGS: 113 17:44:16 -465.266074 0.000909 BFGS: 114 17:44:16 -465.266086 0.000797 BFGS: 115 17:44:17 -465.266083 0.000807 BFGS: 116 17:44:17 -465.266074 0.000760 BFGS: 117 17:44:18 -465.266065 0.000723 BFGS: 118 17:44:18 -465.266055 0.000492 BFGS: 119 17:44:18 -465.266056 0.000352 BFGS: 120 17:44:19 -465.266060 0.000268 BFGS: 121 17:44:19 -465.266065 0.000209 BFGS: 122 17:44:19 -465.266070 0.000177 BFGS: 123 17:44:19 -465.266065 0.000153 BFGS: 124 17:44:20 -465.266063 0.000161 BFGS: 125 17:44:20 -465.266059 0.000184 BFGS: 126 17:44:20 -465.266058 0.000153 BFGS: 127 17:44:21 -465.266060 0.000120 BFGS: 128 17:44:21 -465.266061 0.000112 BFGS: 129 17:44:21 -465.266058 0.000105 BFGS: 130 17:44:21 -465.266061 0.000098 BFGS: 131 17:44:22 -465.266057 0.000093 BFGS: 132 17:44:22 -465.266061 0.000089 BFGS: 133 17:44:22 -465.266058 0.000092 BFGS: 134 17:44:22 -465.266060 0.000099 BFGS: 135 17:44:22 -465.266053 0.000085 BFGS: 136 17:44:23 -465.266061 0.000091 BFGS: 137 17:44:23 -465.266062 0.000086 BFGS: 138 17:44:23 -465.266062 0.000062 BFGS: 139 17:44:24 -465.266059 0.000061 BFGS: 140 17:44:24 -465.266062 0.000054 BFGS: 141 17:44:25 -465.266058 0.000059 BFGS: 142 17:44:25 -465.266061 0.000051 BFGS: 143 17:44:26 -465.266062 0.000038 BFGS: 144 17:44:26 -465.266062 0.000035 BFGS: 145 17:44:26 -465.266059 0.000021 BFGS: 146 17:44:26 -465.266061 0.000013 BFGS: 147 17:44:26 -465.266064 0.000009 BFGS: 148 17:44:27 -465.266066 0.000007 BFGS: 149 17:44:27 -465.266058 0.000005 BFGS: 150 17:44:27 -465.266061 0.000003 BFGS: 151 17:44:27 -465.266059 0.000002 BFGS: 152 17:44:28 -465.266060 0.000002 BFGS: 153 17:44:28 -465.266061 0.000002 BFGS: 154 17:44:29 -465.266062 0.000001 BFGS: 155 17:44:30 -465.266067 0.000001 BFGS: 156 17:44:30 -465.266060 0.000001 BFGS: 157 17:44:30 -465.266062 0.000001 BFGS: 158 17:44:30 -465.266061 0.000001 BFGS: 159 17:44:31 -465.266065 0.000001 BFGS: 160 17:44:31 -465.266065 0.000001 BFGS: 161 17:44:31 -465.266065 0.000001 BFGS: 162 17:44:32 -465.266063 0.000001 BFGS: 163 17:44:32 -465.266061 0.000001 BFGS: 164 17:44:33 -465.266062 0.000001 BFGS: 165 17:44:33 -465.266063 0.000001 BFGS: 166 17:44:33 -465.266063 0.000001 BFGS: 167 17:44:33 -465.266065 0.000001 BFGS: 168 17:44:34 -465.266063 0.000001 BFGS: 169 17:44:34 -465.266068 0.000001 BFGS: 170 17:44:34 -465.266063 0.000001 BFGS: 171 17:44:34 -465.266060 0.000001 BFGS: 172 17:44:35 -465.266061 0.000001 BFGS: 173 17:44:35 -465.266062 0.000003 BFGS: 174 17:44:36 -465.266065 0.000001 BFGS: 175 17:44:36 -465.266060 0.000001 BFGS: 176 17:44:36 -465.266064 0.000001 BFGS: 177 17:44:36 -465.266065 0.000002 BFGS: 178 17:44:37 -465.266066 0.000001 BFGS: 179 17:44:37 -465.266059 0.000001 BFGS: 180 17:44:38 -465.266068 0.000001 BFGS: 181 17:44:38 -465.266066 0.000001 BFGS: 182 17:44:38 -465.266064 0.000001 BFGS: 183 17:44:38 -465.266063 0.000001 BFGS: 184 17:44:39 -465.266063 0.000001 BFGS: 185 17:44:39 -465.266064 0.000001 BFGS: 186 17:44:40 -465.266066 0.000001 BFGS: 187 17:44:40 -465.266062 0.000001 BFGS: 188 17:44:41 -465.266064 0.000001 BFGS: 189 17:44:41 -465.266063 0.000002 BFGS: 190 17:44:42 -465.266067 0.000001 BFGS: 191 17:44:43 -465.266060 0.000001 BFGS: 192 17:44:43 -465.266065 0.000001 BFGS: 193 17:44:43 -465.266061 0.000002 BFGS: 194 17:44:43 -465.266066 0.000001 BFGS: 195 17:44:44 -465.266066 0.000001 BFGS: 196 17:44:44 -465.266063 0.000001 BFGS: 197 17:44:44 -465.266061 0.000002 BFGS: 198 17:44:44 -465.266063 0.000001 BFGS: 199 17:44:45 -465.266063 0.000001 BFGS: 200 17:44:45 -465.266066 0.000001 BFGS: 201 17:44:45 -465.266063 0.000001 BFGS: 202 17:44:45 -465.266067 0.000001 BFGS: 203 17:44:46 -465.266064 0.000001 BFGS: 204 17:44:46 -465.266062 0.000001 BFGS: 205 17:44:46 -465.266059 0.000004 BFGS: 206 17:44:46 -465.266066 0.000001 BFGS: 207 17:44:47 -465.266064 0.000001 BFGS: 208 17:44:47 -465.266062 0.000001 BFGS: 209 17:44:47 -465.266064 0.000001 BFGS: 210 17:44:48 -465.266065 0.000000 BFGS: 211 17:44:48 -465.266062 0.000001 BFGS: 212 17:44:48 -465.266063 0.000000 BFGS: 213 17:44:48 -465.266064 0.000001 BFGS: 214 17:44:48 -465.266066 0.000001 BFGS: 215 17:44:48 -465.266060 0.000004 BFGS: 216 17:44:49 -465.266063 0.000001 BFGS: 217 17:44:49 -465.266062 0.000001 BFGS: 218 17:44:50 -465.266063 0.000000 BFGS: 219 17:44:50 -465.266065 0.000001 BFGS: 220 17:44:51 -465.266066 0.000001 BFGS: 221 17:44:51 -465.266063 0.000001 BFGS: 222 17:44:51 -465.266063 0.000000 BFGS: 223 17:44:52 -465.266064 0.000000 BFGS: 224 17:44:52 -465.266064 0.000000 BFGS: 225 17:44:52 -465.266065 0.000001 BFGS: 226 17:44:53 -465.266061 0.000001 BFGS: 227 17:44:53 -465.266067 0.000001 BFGS: 228 17:44:53 -465.266064 0.000000 BFGS: 229 17:44:54 -465.266063 0.000001 BFGS: 230 17:44:54 -465.266066 0.000001 BFGS: 231 17:44:54 -465.266062 0.000000 BFGS: 232 17:44:54 -465.266064 0.000000 BFGS: 233 17:44:55 -465.266063 0.000001 BFGS: 234 17:44:55 -465.266065 0.000001 BFGS: 235 17:44:55 -465.266065 0.000001 BFGS: 236 17:44:56 -465.266064 0.000000 BFGS: 237 17:44:56 -465.266062 0.000000 BFGS: 238 17:44:56 -465.266064 0.000001 BFGS: 239 17:44:57 -465.266064 0.000001 BFGS: 240 17:44:57 -465.266063 0.000001 BFGS: 241 17:44:58 -465.266063 0.000001 BFGS: 242 17:44:58 -465.266063 0.000001 BFGS: 243 17:44:58 -465.266065 0.000000 BFGS: 244 17:44:58 -465.266064 0.000001 BFGS: 245 17:44:58 -465.266065 0.000000 BFGS: 246 17:44:59 -465.266065 0.000000 BFGS: 247 17:44:59 -465.266065 0.000001 BFGS: 248 17:44:59 -465.266063 0.000001 BFGS: 249 17:44:59 -465.266063 0.000001 BFGS: 250 17:44:59 -465.266064 0.000001 BFGS: 251 17:45:00 -465.266065 0.000001 BFGS: 252 17:45:00 -465.266063 0.000001 BFGS: 253 17:45:00 -465.266065 0.000001 BFGS: 254 17:45:00 -465.266065 0.000001 BFGS: 255 17:45:00 -465.266063 0.000000 BFGS: 256 17:45:00 -465.266065 0.000001 BFGS: 257 17:45:01 -465.266063 0.000001 BFGS: 258 17:45:01 -465.266063 0.000000 BFGS: 259 17:45:01 -465.266065 0.000001 BFGS: 260 17:45:01 -465.266063 0.000000 BFGS: 261 17:45:01 -465.266064 0.000000 BFGS: 262 17:45:01 -465.266063 0.000000 BFGS: 263 17:45:02 -465.266064 0.000001 BFGS: 264 17:45:02 -465.266064 0.000001 BFGS: 265 17:45:02 -465.266066 0.000001 BFGS: 266 17:45:02 -465.266064 0.000000 BFGS: 267 17:45:03 -465.266064 0.000000 BFGS: 268 17:45:03 -465.266065 0.000001 BFGS: 269 17:45:03 -465.266064 0.000001 BFGS: 270 17:45:03 -465.266064 0.000000 BFGS: 271 17:45:03 -465.266061 0.000000 BFGS: 272 17:45:03 -465.266067 0.000000 BFGS: 273 17:45:04 -465.266062 0.000001 BFGS: 274 17:45:04 -465.266065 0.000001 BFGS: 275 17:45:04 -465.266063 0.000001 BFGS: 276 17:45:04 -465.266063 0.000000 BFGS: 277 17:45:04 -465.266063 0.000000 BFGS: 278 17:45:04 -465.266065 0.000001 BFGS: 279 17:45:04 -465.266063 0.000001 BFGS: 280 17:45:04 -465.266065 0.000001 BFGS: 281 17:45:04 -465.266064 0.000000 BFGS: 282 17:45:04 -465.266064 0.000000 BFGS: 283 17:45:05 -465.266063 0.000001 BFGS: 284 17:45:05 -465.266064 0.000001 BFGS: 285 17:45:05 -465.266065 0.000001 BFGS: 286 17:45:05 -465.266065 0.000001 BFGS: 287 17:45:05 -465.266063 0.000000 BFGS: 288 17:45:05 -465.266064 0.000000 BFGS: 289 17:45:05 -465.266065 0.000001 BFGS: 290 17:45:06 -465.266062 0.000001 BFGS: 291 17:45:06 -465.266064 0.000001 BFGS: 292 17:45:06 -465.266064 0.000001 BFGS: 293 17:45:07 -465.266062 0.000001 BFGS: 294 17:45:07 -465.266065 0.000001 BFGS: 295 17:45:07 -465.266065 0.000001 BFGS: 296 17:45:08 -465.266061 0.000000 BFGS: 297 17:45:08 -465.266065 0.000001 BFGS: 298 17:45:09 -465.266065 0.000001 BFGS: 299 17:45:09 -465.266064 0.000000 BFGS: 300 17:45:10 -465.266062 0.000000 BFGS: 301 17:45:10 -465.266066 0.000001 BFGS: 302 17:45:10 -465.266064 0.000000 BFGS: 303 17:45:10 -465.266063 0.000001 BFGS: 304 17:45:10 -465.266063 0.000001 BFGS: 305 17:45:10 -465.266065 0.000000 BFGS: 306 17:45:10 -465.266065 0.000000 BFGS: 307 17:45:10 -465.266063 0.000001 BFGS: 308 17:45:10 -465.266064 0.000000 BFGS: 309 17:45:10 -465.266064 0.000000 BFGS: 310 17:45:11 -465.266061 0.000001 BFGS: 311 17:45:11 -465.266067 0.000001 BFGS: 312 17:45:12 -465.266063 0.000001 BFGS: 313 17:45:12 -465.266064 0.000000 BFGS: 314 17:45:13 -465.266062 0.000000 BFGS: 315 17:45:13 -465.266067 0.000000 BFGS: 316 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9873 18:14:17 -465.266065 0.000000 BFGS: 9874 18:14:17 -465.266064 0.000000 BFGS: 9875 18:14:18 -465.266063 0.000000 BFGS: 9876 18:14:18 -465.266066 0.000001 BFGS: 9877 18:14:18 -465.266061 0.000001 BFGS: 9878 18:14:18 -465.266064 0.000000 BFGS: 9879 18:14:18 -465.266066 0.000000 BFGS: 9880 18:14:18 -465.266062 0.000000 BFGS: 9881 18:14:18 -465.266066 0.000000 BFGS: 9882 18:14:18 -465.266062 0.000001 BFGS: 9883 18:14:18 -465.266063 0.000000 BFGS: 9884 18:14:18 -465.266066 0.000000 BFGS: 9885 18:14:19 -465.266063 0.000000 BFGS: 9886 18:14:19 -465.266066 0.000001 BFGS: 9887 18:14:19 -465.266062 0.000000 BFGS: 9888 18:14:19 -465.266064 0.000001 BFGS: 9889 18:14:19 -465.266062 0.000000 BFGS: 9890 18:14:19 -465.266065 0.000001 BFGS: 9891 18:14:19 -465.266064 0.000000 BFGS: 9892 18:14:19 -465.266064 0.000000 BFGS: 9893 18:14:19 -465.266063 0.000000 BFGS: 9894 18:14:19 -465.266065 0.000000 BFGS: 9895 18:14:19 -465.266064 0.000000 BFGS: 9896 18:14:20 -465.266065 0.000001 BFGS: 9897 18:14:20 -465.266063 0.000000 BFGS: 9898 18:14:20 -465.266063 0.000000 BFGS: 9899 18:14:20 -465.266067 0.000000 BFGS: 9900 18:14:20 -465.266060 0.000001 BFGS: 9901 18:14:20 -465.266064 0.000001 BFGS: 9902 18:14:20 -465.266064 0.000001 BFGS: 9903 18:14:20 -465.266065 0.000000 BFGS: 9904 18:14:20 -465.266063 0.000000 BFGS: 9905 18:14:20 -465.266065 0.000000 BFGS: 9906 18:14:20 -465.266064 0.000001 BFGS: 9907 18:14:20 -465.266064 0.000000 BFGS: 9908 18:14:20 -465.266060 0.000000 BFGS: 9909 18:14:20 -465.266066 0.000000 BFGS: 9910 18:14:21 -465.266063 0.000000 BFGS: 9911 18:14:21 -465.266066 0.000000 BFGS: 9912 18:14:21 -465.266062 0.000000 BFGS: 9913 18:14:21 -465.266067 0.000001 BFGS: 9914 18:14:21 -465.266061 0.000001 BFGS: 9915 18:14:21 -465.266065 0.000000 BFGS: 9916 18:14:21 -465.266064 0.000000 BFGS: 9917 18:14:21 -465.266063 0.000000 BFGS: 9918 18:14:21 -465.266066 0.000001 BFGS: 9919 18:14:21 -465.266065 0.000000 BFGS: 9920 18:14:21 -465.266064 0.000000 BFGS: 9921 18:14:21 -465.266064 0.000000 BFGS: 9922 18:14:21 -465.266063 0.000000 BFGS: 9923 18:14:21 -465.266062 0.000001 BFGS: 9924 18:14:22 -465.266066 0.000001 BFGS: 9925 18:14:22 -465.266063 0.000000 BFGS: 9926 18:14:22 -465.266065 0.000000 BFGS: 9927 18:14:22 -465.266063 0.000000 BFGS: 9928 18:14:22 -465.266066 0.000001 BFGS: 9929 18:14:22 -465.266061 0.000000 BFGS: 9930 18:14:22 -465.266065 0.000001 BFGS: 9931 18:14:22 -465.266062 0.000000 BFGS: 9932 18:14:22 -465.266065 0.000000 BFGS: 9933 18:14:22 -465.266064 0.000000 BFGS: 9934 18:14:22 -465.266066 0.000000 BFGS: 9935 18:14:22 -465.266060 0.000001 BFGS: 9936 18:14:23 -465.266066 0.000001 BFGS: 9937 18:14:23 -465.266063 0.000000 BFGS: 9938 18:14:23 -465.266064 0.000000 BFGS: 9939 18:14:23 -465.266063 0.000000 BFGS: 9940 18:14:23 -465.266067 0.000001 BFGS: 9941 18:14:23 -465.266061 0.000000 BFGS: 9942 18:14:24 -465.266065 0.000001 BFGS: 9943 18:14:24 -465.266061 0.000001 BFGS: 9944 18:14:24 -465.266066 0.000001 BFGS: 9945 18:14:24 -465.266064 0.000000 BFGS: 9946 18:14:24 -465.266064 0.000000 BFGS: 9947 18:14:24 -465.266063 0.000000 BFGS: 9948 18:14:25 -465.266066 0.000000 BFGS: 9949 18:14:25 -465.266061 0.000000 BFGS: 9950 18:14:25 -465.266065 0.000000 BFGS: 9951 18:14:25 -465.266064 0.000000 BFGS: 9952 18:14:25 -465.266066 0.000001 BFGS: 9953 18:14:25 -465.266062 0.000000 BFGS: 9954 18:14:25 -465.266066 0.000001 BFGS: 9955 18:14:26 -465.266060 0.000001 BFGS: 9956 18:14:26 -465.266065 0.000001 BFGS: 9957 18:14:26 -465.266063 0.000000 BFGS: 9958 18:14:26 -465.266066 0.000000 BFGS: 9959 18:14:26 -465.266063 0.000000 BFGS: 9960 18:14:26 -465.266066 0.000001 BFGS: 9961 18:14:26 -465.266062 0.000000 BFGS: 9962 18:14:26 -465.266065 0.000000 BFGS: 9963 18:14:26 -465.266062 0.000001 BFGS: 9964 18:14:26 -465.266062 0.000001 BFGS: 9965 18:14:26 -465.266067 0.000001 BFGS: 9966 18:14:27 -465.266062 0.000000 BFGS: 9967 18:14:27 -465.266066 0.000000 BFGS: 9968 18:14:27 -465.266062 0.000000 BFGS: 9969 18:14:27 -465.266064 0.000001 BFGS: 9970 18:14:27 -465.266064 0.000000 BFGS: 9971 18:14:27 -465.266065 0.000001 BFGS: 9972 18:14:27 -465.266063 0.000000 BFGS: 9973 18:14:27 -465.266065 0.000000 BFGS: 9974 18:14:28 -465.266065 0.000000 BFGS: 9975 18:14:28 -465.266065 0.000001 BFGS: 9976 18:14:28 -465.266061 0.000000 BFGS: 9977 18:14:28 -465.266064 0.000000 BFGS: 9978 18:14:28 -465.266065 0.000001 BFGS: 9979 18:14:28 -465.266063 0.000000 BFGS: 9980 18:14:28 -465.266064 0.000000 BFGS: 9981 18:14:29 -465.266063 0.000000 BFGS: 9982 18:14:29 -465.266065 0.000001 BFGS: 9983 18:14:29 -465.266063 0.000000 BFGS: 9984 18:14:29 -465.266063 0.000000 BFGS: 9985 18:14:29 -465.266066 0.000000 BFGS: 9986 18:14:29 -465.266062 0.000000 BFGS: 9987 18:14:29 -465.266063 0.000000 BFGS: 9988 18:14:30 -465.266067 0.000001 BFGS: 9989 18:14:30 -465.266063 0.000000 BFGS: 9990 18:14:30 -465.266064 0.000000 BFGS: 9991 18:14:30 -465.266064 0.000000 BFGS: 9992 18:14:30 -465.266064 0.000000 BFGS: 9993 18:14:30 -465.266064 0.000001 BFGS: 9994 18:14:31 -465.266063 0.000001 BFGS: 9995 18:14:31 -465.266066 0.000000 BFGS: 9996 18:14:31 -465.266064 0.000000 BFGS: 9997 18:14:31 -465.266064 0.000001 BFGS: 9998 18:14:32 -465.266065 0.000000 BFGS: 9999 18:14:32 -465.266063 0.000001 BFGS: 10000 18:14:32 -465.266066 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.161295045534832e-07 eV/Angstrom Maximum stress component: 1.0247606881500406e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.40251159 0.92388201 0.71334764] [0.59748841 0.07611799 0.28665236] [0.20758195 0.53437184 0.46007883] [0.79241805 0.46562816 0.53992117] [0.45427419 0.5654374 0.16146951] [0.54572581 0.4345626 0.83853049] [0.99036068 0.60784077 0.08873515] [0.00963932 0.39215923 0.91126485] [0.17456692 0.63861522 0.78881813] [0.82543308 0.36138478 0.21118187] [0.64370147 0.72053408 0.73109795] [0.35629853 0.27946592 0.26890205] [0.9412425 0.74255665 0.42737086] [0.0587575 0.25744335 0.57262914] [0.4353094 0.79852823 0.34770995] [0.5646906 0.20147177 0.65229005] [0.64722883 0.83838541 0.07827782] [0.35277117 0.16161459 0.92172218] [0.11662247 0.89374175 0.00542546] [0.88337753 0.10625825 0.99457454] [0.89113492 0.97905128 0.63457707] [0.10886508 0.02094872 0.36542293] [0.7645678 0.91826645 0.85635626] [0.2354322 0.08173355 0.14364374] [0.77231156 0.91259502 0.35560992] [0.22768844 0.08740498 0.64439008] [0.30936982 0.74285783 0.06243819] [0.69063018 0.25714217 0.93756181] [0.30039024 0.74691948 0.56424036] [0.69960976 0.25308052 0.43575964] [0.81869449 0.56680558 0.79120141] [0.18130551 0.43319442 0.20879859] [0.8032872 0.56698113 0.28555071] [0.1967128 0.43301887 0.71444929]] cellpar = Cell([[5.56507732160943, 0.011368980990167869, 0.05026991946430788], [-1.6607932765828515, 9.26264110183111, 0.13957484226592629], [-2.2019001822411948, -0.18831985908854224, 6.55748615179154]]) forces = [[-1.23398596e-07 3.78398945e-08 -1.01601813e-07] [ 1.23398596e-07 -3.78398945e-08 1.01601813e-07] [-2.07832334e-07 -1.95181891e-07 1.93027311e-08] [ 2.07832334e-07 1.95181891e-07 -1.93027311e-08] [ 1.70855340e-09 2.78273951e-08 -9.29230193e-08] [-1.70855340e-09 -2.78273951e-08 9.29230193e-08] [-2.99713604e-08 2.03091986e-08 -3.12909832e-08] [ 2.99713604e-08 -2.03091986e-08 3.12909832e-08] [-6.42762216e-08 6.36932608e-08 3.39747574e-09] [ 6.42762216e-08 -6.36932608e-08 -3.39747574e-09] [ 1.48093585e-07 9.37881578e-08 9.21616195e-08] [-1.48093585e-07 -9.37881578e-08 -9.21616195e-08] [-7.20197099e-08 -2.73612198e-08 -5.28833740e-09] [ 7.20197099e-08 2.73612198e-08 5.28833740e-09] [ 8.70004903e-08 2.68782451e-08 4.18378249e-08] [-8.70004903e-08 -2.68782451e-08 -4.18378249e-08] [ 1.61814865e-08 4.34450017e-08 4.85073723e-08] [-1.61814865e-08 -4.34450017e-08 -4.85073723e-08] [-8.61441212e-08 -7.16656009e-08 -1.98747525e-07] [ 8.61441212e-08 7.16656009e-08 1.98747525e-07] [ 1.40006762e-08 -8.72494001e-08 -9.69735676e-08] [-1.40006762e-08 8.72494001e-08 9.69735676e-08] [ 1.70529370e-08 9.95106431e-08 -9.77682812e-08] [-1.70529370e-08 -9.95106431e-08 9.77682812e-08] [-1.74559404e-07 -4.52584146e-08 1.60853853e-07] [ 1.74559404e-07 4.52584146e-08 -1.60853853e-07] [-5.22169251e-07 -1.10563898e-07 -2.83080214e-07] [ 5.22169251e-07 1.10563898e-07 2.83080214e-07] [ 1.01856754e-08 -2.05900663e-08 -2.04681073e-07] [-1.01856754e-08 2.05900663e-08 2.04681073e-07] [ 5.26264767e-07 5.85081502e-08 1.04808841e-07] [-5.26264767e-07 -5.85081502e-08 -1.04808841e-07] [ 6.16129505e-07 -1.51726001e-07 4.13163426e-08] [-6.16129505e-07 1.51726001e-07 -4.13163426e-08]] stress = [ 1.02476069e-08 6.20286381e-09 4.16052649e-09 2.25889898e-09 -6.46793596e-10 3.69358119e-09] energy per atom = -13.684296066176781 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0