element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_oP84_33_6a_12a_3a Parameter names: ['a', 'b/a', 'c/a', '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', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.5322', '0.4546225', '0.27253777', '0.55779881', '0.94154448', '0.71547666', '0.89024905', '0.92514287', '0.73393199', '0.0038360964', '0.19991421', '0.70781156', '0.33634855', '0.20440315', '0.76282213', '0.67055603', '0.21003991', '0.74314867', '0.2209035', '0.92591145', '0.76349426', '0.38599584', '0.55144423', '0.15767689', '0.17187831', '0.45637921', '0.19647062', '0.07699285', '0.33864624', '0.47147384', '0.079240649', '0.29159226', '0.99905673', '0.049100452', '0.55299299', '0.16427925', '0.39345997', '0.35274244', '0.49435672', '0.50259554', '0.45120814', '0.31294414', '0.42362606', '0.28372279', '0.032955053', '0.33411578', '0.048159256', '0.19299315', '0.22023406', '0.92952261', '0.33824005', '0.22123741', '0.13274123', '0.010836233', '0.24985662', '0.20416559', '0.46558495', '0.74165783', '0.92060323', '0.75905522', '0.07208541', '0.90847481', '0.74106067', '0.40423821', '0.90936278', '0.71093121'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.55779881 0.94154448 0.71547666] [0.89024905 0.92514287 0.73393199] [0.0038361 0.19991421 0.70781156] [0.33634855 0.20440315 0.76282213] [0.67055603 0.21003991 0.74314867] [0.2209035 0.92591145 0.76349426] [0.38599584 0.55144423 0.15767689] [0.17187831 0.45637921 0.19647062] [0.07699285 0.33864624 0.47147384] [0.07924065 0.29159226 0.99905673] [0.04910045 0.55299299 0.16427925] [0.39345997 0.35274244 0.49435672] [0.50259554 0.45120814 0.31294414] [0.42362606 0.28372279 0.03295505] [0.33411578 0.04815926 0.19299315] [0.22023406 0.92952261 0.33824005] [0.22123741 0.13274123 0.01083623] [0.24985662 0.20416559 0.46558495] [0.74165783 0.92060323 0.75905522] [0.07208541 0.90847481 0.74106067] [0.40423821 0.90936278 0.71093121]] spacegroup = 33 cell = [[20.5322, 0, 0], [0, 9.3344, 0], [0, 0, 5.5958]] ========================================= Step Time Energy fmax BFGS: 0 22:13:04 -1052.976028 4.159211 BFGS: 1 22:13:04 -1058.114764 1.339624 BFGS: 2 22:13:04 -1058.878802 0.448228 BFGS: 3 22:13:04 -1058.976759 0.375326 BFGS: 4 22:13:05 -1059.204280 0.216154 BFGS: 5 22:13:06 -1059.227332 0.194164 BFGS: 6 22:13:06 -1059.302897 0.169563 BFGS: 7 22:13:07 -1059.319669 0.152110 BFGS: 8 22:13:08 -1059.337028 0.113938 BFGS: 9 22:13:09 -1059.346371 0.106198 BFGS: 10 22:13:10 -1059.354644 0.115243 BFGS: 11 22:13:12 -1059.360702 0.112973 BFGS: 12 22:13:13 -1059.368296 0.084645 BFGS: 13 22:13:14 -1059.375633 0.084690 BFGS: 14 22:13:15 -1059.379783 0.080810 BFGS: 15 22:13:16 -1059.382902 0.083489 BFGS: 16 22:13:17 -1059.386985 0.081955 BFGS: 17 22:13:18 -1059.391519 0.065584 BFGS: 18 22:13:19 -1059.393115 0.049484 BFGS: 19 22:13:19 -1059.395237 0.052959 BFGS: 20 22:13:20 -1059.397584 0.055089 BFGS: 21 22:13:20 -1059.399347 0.054660 BFGS: 22 22:13:21 -1059.401991 0.051726 BFGS: 23 22:13:21 -1059.403131 0.049533 BFGS: 24 22:13:22 -1059.404376 0.049169 BFGS: 25 22:13:23 -1059.405832 0.048730 BFGS: 26 22:13:24 -1059.408282 0.048187 BFGS: 27 22:13:25 -1059.409836 0.050406 BFGS: 28 22:13:26 -1059.411232 0.046433 BFGS: 29 22:13:27 -1059.412309 0.044945 BFGS: 30 22:13:28 -1059.413275 0.043116 BFGS: 31 22:13:29 -1059.414725 0.041301 BFGS: 32 22:13:30 -1059.415317 0.039645 BFGS: 33 22:13:31 -1059.416174 0.038067 BFGS: 34 22:13:31 -1059.417609 0.036518 BFGS: 35 22:13:32 -1059.418512 0.036310 BFGS: 36 22:13:33 -1059.419376 0.039900 BFGS: 37 22:13:34 -1059.420284 0.035915 BFGS: 38 22:13:35 -1059.421961 0.035306 BFGS: 39 22:13:36 -1059.423160 0.039785 BFGS: 40 22:13:37 -1059.424265 0.051244 BFGS: 41 22:13:38 -1059.423989 0.047215 BFGS: 42 22:13:39 -1059.426330 0.031268 BFGS: 43 22:13:40 -1059.427111 0.031354 BFGS: 44 22:13:41 -1059.427569 0.034843 BFGS: 45 22:13:42 -1059.428661 0.034536 BFGS: 46 22:13:43 -1059.430215 0.045489 BFGS: 47 22:13:44 -1059.430857 0.044231 BFGS: 48 22:13:45 -1059.431938 0.034212 BFGS: 49 22:13:46 -1059.433262 0.030865 BFGS: 50 22:13:47 -1059.433969 0.034020 BFGS: 51 22:13:48 -1059.434127 0.035690 BFGS: 52 22:13:49 -1059.435255 0.027933 BFGS: 53 22:13:49 -1059.435761 0.022791 BFGS: 54 22:13:51 -1059.435893 0.022258 BFGS: 55 22:13:51 -1059.436169 0.020238 BFGS: 56 22:13:52 -1059.436407 0.020393 BFGS: 57 22:13:53 -1059.436599 0.016229 BFGS: 58 22:13:54 -1059.436738 0.016231 BFGS: 59 22:13:54 -1059.436888 0.012257 BFGS: 60 22:13:55 -1059.437018 0.011207 BFGS: 61 22:13:56 -1059.436623 0.012767 BFGS: 62 22:13:56 -1059.437211 0.011136 BFGS: 63 22:13:57 -1059.437272 0.009773 BFGS: 64 22:13:58 -1059.437309 0.009364 BFGS: 65 22:13:58 -1059.436801 0.008947 BFGS: 66 22:13:58 -1059.437337 0.008400 BFGS: 67 22:13:59 -1059.436857 0.007929 BFGS: 68 22:14:00 -1059.437387 0.007499 BFGS: 69 22:14:01 -1059.437402 0.007238 BFGS: 70 22:14:01 -1059.437415 0.007047 BFGS: 71 22:14:02 -1059.437420 0.006878 BFGS: 72 22:14:02 -1059.437416 0.006734 BFGS: 73 22:14:02 -1059.437421 0.006589 BFGS: 74 22:14:03 -1059.437432 0.006404 BFGS: 75 22:14:03 -1059.437473 0.006130 BFGS: 76 22:14:04 -1059.436818 0.005783 BFGS: 77 22:14:04 -1059.436833 0.005320 BFGS: 78 22:14:05 -1059.436839 0.004915 BFGS: 79 22:14:05 -1059.436848 0.004564 BFGS: 80 22:14:05 -1059.436862 0.004292 BFGS: 81 22:14:06 -1059.436869 0.004059 BFGS: 82 22:14:07 -1059.436880 0.003854 BFGS: 83 22:14:07 -1059.436397 0.003702 BFGS: 84 22:14:07 -1059.436900 0.003517 BFGS: 85 22:14:07 -1059.436907 0.003350 BFGS: 86 22:14:08 -1059.436213 0.003205 BFGS: 87 22:14:08 -1059.436220 0.003157 BFGS: 88 22:14:09 -1059.436220 0.002738 BFGS: 89 22:14:09 -1059.435710 0.002817 BFGS: 90 22:14:10 -1059.436220 0.002385 BFGS: 91 22:14:10 -1059.436223 0.002659 BFGS: 92 22:14:10 -1059.436243 0.003323 BFGS: 93 22:14:11 -1059.436244 0.003003 BFGS: 94 22:14:13 -1059.436256 0.002167 BFGS: 95 22:14:14 -1059.436259 0.001815 BFGS: 96 22:14:14 -1059.436263 0.002169 BFGS: 97 22:14:15 -1059.436268 0.001801 BFGS: 98 22:14:16 -1059.436262 0.001513 BFGS: 99 22:14:17 -1059.436255 0.001504 BFGS: 100 22:14:18 -1059.436261 0.001377 BFGS: 101 22:14:19 -1059.436261 0.001373 BFGS: 102 22:14:19 -1059.435760 0.001293 BFGS: 103 22:14:20 -1059.436266 0.001280 BFGS: 104 22:14:20 -1059.436248 0.001246 BFGS: 105 22:14:21 -1059.436262 0.001213 BFGS: 106 22:14:23 -1059.436249 0.001177 BFGS: 107 22:14:24 -1059.436247 0.001163 BFGS: 108 22:14:25 -1059.436244 0.001309 BFGS: 109 22:14:25 -1059.435749 0.001584 BFGS: 110 22:14:27 -1059.436249 0.001448 BFGS: 111 22:14:28 -1059.436240 0.001721 BFGS: 112 22:14:28 -1059.436258 0.001691 BFGS: 113 22:14:29 -1059.436257 0.001089 BFGS: 114 22:14:31 -1059.436259 0.000934 BFGS: 115 22:14:31 -1059.435761 0.000910 BFGS: 116 22:14:31 -1059.436270 0.000771 BFGS: 117 22:14:32 -1059.436273 0.000661 BFGS: 118 22:14:32 -1059.435772 0.000539 BFGS: 119 22:14:33 -1059.436259 0.000358 BFGS: 120 22:14:34 -1059.436261 0.000358 BFGS: 121 22:14:34 -1059.436257 0.000315 BFGS: 122 22:14:34 -1059.436289 0.000266 BFGS: 123 22:14:35 -1059.436276 0.000247 BFGS: 124 22:14:36 -1059.436269 0.000196 BFGS: 125 22:14:36 -1059.436263 0.000152 BFGS: 126 22:14:36 -1059.436273 0.000117 BFGS: 127 22:14:36 -1059.436273 0.000115 BFGS: 128 22:14:37 -1059.436278 0.000115 BFGS: 129 22:14:37 -1059.436269 0.000116 BFGS: 130 22:14:38 -1059.436275 0.000116 BFGS: 131 22:14:38 -1059.436276 0.000116 BFGS: 132 22:14:39 -1059.436277 0.000113 BFGS: 133 22:14:39 -1059.436272 0.000107 BFGS: 134 22:14:40 -1059.436270 0.000100 BFGS: 135 22:14:40 -1059.436267 0.000092 BFGS: 136 22:14:40 -1059.436268 0.000083 BFGS: 137 22:14:41 -1059.436280 0.000094 BFGS: 138 22:14:41 -1059.436270 0.000119 BFGS: 139 22:14:42 -1059.436268 0.000105 BFGS: 140 22:14:42 -1059.436276 0.000104 BFGS: 141 22:14:43 -1059.436272 0.000100 BFGS: 142 22:14:43 -1059.436274 0.000078 BFGS: 143 22:14:44 -1059.436273 0.000059 BFGS: 144 22:14:44 -1059.436273 0.000036 BFGS: 145 22:14:44 -1059.436270 0.000037 BFGS: 146 22:14:45 -1059.436265 0.000034 BFGS: 147 22:14:46 -1059.436275 0.000028 BFGS: 148 22:14:46 -1059.436272 0.000030 BFGS: 149 22:14:47 -1059.436274 0.000023 BFGS: 150 22:14:48 -1059.436273 0.000013 BFGS: 151 22:14:48 -1059.435776 0.000165 BFGS: 152 22:14:49 -1059.436271 0.000159 BFGS: 153 22:14:49 -1059.436276 0.000011 BFGS: 154 22:14:49 -1059.436268 0.000007 BFGS: 155 22:14:50 -1059.436265 0.000006 BFGS: 156 22:14:50 -1059.436272 0.000007 BFGS: 157 22:14:50 -1059.436274 0.000006 BFGS: 158 22:14:51 -1059.436268 0.000005 BFGS: 159 22:14:51 -1059.436270 0.000006 BFGS: 160 22:14:51 -1059.436264 0.000005 BFGS: 161 22:14:52 -1059.436282 0.000006 BFGS: 162 22:14:52 -1059.436274 0.000004 BFGS: 163 22:14:52 -1059.436276 0.000004 BFGS: 164 22:14:53 -1059.436275 0.000005 BFGS: 165 22:14:53 -1059.436275 0.000004 BFGS: 166 22:14:53 -1059.435774 0.000167 BFGS: 167 22:14:55 -1059.436270 0.000005 BFGS: 168 22:14:55 -1059.436272 0.000008 BFGS: 169 22:14:56 -1059.436279 0.000005 BFGS: 170 22:14:56 -1059.436275 0.000003 BFGS: 171 22:14:57 -1059.436278 0.000003 BFGS: 172 22:14:58 -1059.436279 0.000004 BFGS: 173 22:14:59 -1059.436279 0.000004 BFGS: 174 22:15:00 -1059.436281 0.000004 BFGS: 175 22:15:00 -1059.436276 0.000003 BFGS: 176 22:15:00 -1059.436279 0.000004 BFGS: 177 22:15:00 -1059.436279 0.000004 BFGS: 178 22:15:01 -1059.436275 0.000004 BFGS: 179 22:15:03 -1059.436277 0.000004 BFGS: 180 22:15:04 -1059.436277 0.000004 BFGS: 181 22:15:05 -1059.436280 0.000003 BFGS: 182 22:15:05 -1059.436280 0.000003 BFGS: 183 22:15:06 -1059.436275 0.000005 BFGS: 184 22:15:06 -1059.436272 0.000004 BFGS: 185 22:15:07 -1059.436277 0.000004 BFGS: 186 22:15:07 -1059.436277 0.000003 BFGS: 187 22:15:07 -1059.436277 0.000002 BFGS: 188 22:15:08 -1059.436272 0.000003 BFGS: 189 22:15:08 -1059.436275 0.000003 BFGS: 190 22:15:09 -1059.436277 0.000003 BFGS: 191 22:15:09 -1059.436275 0.000003 BFGS: 192 22:15:09 -1059.436272 0.000003 BFGS: 193 22:15:10 -1059.436276 0.000002 BFGS: 194 22:15:10 -1059.436274 0.000002 BFGS: 195 22:15:11 -1059.436268 0.000002 BFGS: 196 22:15:12 -1059.436269 0.000001 BFGS: 197 22:15:12 -1059.436273 0.000001 BFGS: 198 22:15:13 -1059.436273 0.000001 BFGS: 199 22:15:14 -1059.436275 0.000001 BFGS: 200 22:15:14 -1059.436268 0.000001 BFGS: 201 22:15:15 -1059.435779 0.000169 BFGS: 202 22:15:15 -1059.436267 0.001060 BFGS: 203 22:15:15 -1059.436260 0.000002 BFGS: 204 22:15:16 -1059.436273 0.000001 BFGS: 205 22:15:16 -1059.436271 0.000000 BFGS: 206 22:15:16 -1059.436268 0.000000 BFGS: 207 22:15:16 -1059.436270 0.000001 BFGS: 208 22:15:17 -1059.435776 0.000169 BFGS: 209 22:15:18 -1059.435775 0.000168 BFGS: 210 22:15:18 -1059.436268 0.000002 BFGS: 211 22:15:19 -1059.436278 0.000001 BFGS: 212 22:15:19 -1059.435769 0.000170 BFGS: 213 22:15:19 -1059.436284 0.000119 BFGS: 214 22:15:21 -1059.436268 0.000002 BFGS: 215 22:15:21 -1059.436265 0.000001 BFGS: 216 22:15:21 -1059.436271 0.000001 BFGS: 217 22:15:22 -1059.436264 0.000001 BFGS: 218 22:15:22 -1059.436269 0.000001 BFGS: 219 22:15:23 -1059.436265 0.000001 BFGS: 220 22:15:23 -1059.436264 0.000000 BFGS: 221 22:15:24 -1059.436269 0.000001 BFGS: 222 22:15:24 -1059.436271 0.000000 BFGS: 223 22:15:25 -1059.436265 0.000001 BFGS: 224 22:15:26 -1059.436268 0.000001 BFGS: 225 22:15:26 -1059.436271 0.000001 BFGS: 226 22:15:27 -1059.436263 0.000000 BFGS: 227 22:15:27 -1059.436270 0.000001 BFGS: 228 22:15:28 -1059.436266 0.000001 BFGS: 229 22:15:30 -1059.436267 0.000001 BFGS: 230 22:15:30 -1059.436268 0.000000 BFGS: 231 22:15:30 -1059.436269 0.000001 BFGS: 232 22:15:31 -1059.436265 0.000000 BFGS: 233 22:15:31 -1059.436269 0.000001 BFGS: 234 22:15:31 -1059.436271 0.000000 BFGS: 235 22:15:32 -1059.436267 0.000001 BFGS: 236 22:15:32 -1059.436265 0.000000 BFGS: 237 22:15:34 -1059.436265 0.000001 BFGS: 238 22:15:34 -1059.436269 0.000000 BFGS: 239 22:15:34 -1059.436265 0.000001 BFGS: 240 22:15:35 -1059.436269 0.000001 BFGS: 241 22:15:35 -1059.436261 0.000001 BFGS: 242 22:15:36 -1059.436271 0.000000 BFGS: 243 22:15:36 -1059.436267 0.000002 BFGS: 244 22:15:37 -1059.436263 0.000001 BFGS: 245 22:15:38 -1059.436268 0.000001 BFGS: 246 22:15:38 -1059.436271 0.000000 BFGS: 247 22:15:39 -1059.436267 0.000003 BFGS: 248 22:15:39 -1059.436267 0.000001 BFGS: 249 22:15:40 -1059.436274 0.000001 BFGS: 250 22:15:40 -1059.436265 0.000000 BFGS: 251 22:15:41 -1059.436268 0.000001 BFGS: 252 22:15:42 -1059.436272 0.000001 BFGS: 253 22:15:43 -1059.436269 0.000001 BFGS: 254 22:15:44 -1059.436267 0.000001 BFGS: 255 22:15:46 -1059.436267 0.000001 BFGS: 256 22:15:47 -1059.436268 0.000001 BFGS: 257 22:15:48 -1059.436269 0.000001 BFGS: 258 22:15:50 -1059.436267 0.000000 BFGS: 259 22:15:50 -1059.436268 0.000001 BFGS: 260 22:15:51 -1059.436270 0.000001 BFGS: 261 22:15:51 -1059.436267 0.000000 BFGS: 262 22:15:52 -1059.436269 0.000001 BFGS: 263 22:15:52 -1059.436265 0.000001 BFGS: 264 22:15:53 -1059.436267 0.000000 BFGS: 265 22:15:53 -1059.436272 0.000001 BFGS: 266 22:15:54 -1059.436267 0.000000 BFGS: 267 22:15:54 -1059.436267 0.000000 BFGS: 268 22:15:55 -1059.436269 0.000000 BFGS: 269 22:15:55 -1059.436269 0.000000 BFGS: 270 22:15:55 -1059.436265 0.000001 BFGS: 271 22:15:55 -1059.436269 0.000001 BFGS: 272 22:15:56 -1059.436268 0.000001 BFGS: 273 22:15:57 -1059.436270 0.000001 BFGS: 274 22:15:58 -1059.436266 0.000001 BFGS: 275 22:15:58 -1059.436265 0.000000 BFGS: 276 22:15:59 -1059.436270 0.000001 BFGS: 277 22:16:00 -1059.436268 0.000000 BFGS: 278 22:16:00 -1059.436265 0.000000 BFGS: 279 22:16:02 -1059.435771 0.000169 BFGS: 280 22:16:03 -1059.436271 0.000001 BFGS: 281 22:16:04 -1059.436269 0.000000 BFGS: 282 22:16:05 -1059.436264 0.000000 BFGS: 283 22:16:06 -1059.436271 0.000000 BFGS: 284 22:16:08 -1059.436267 0.000000 BFGS: 285 22:16:09 -1059.436271 0.000000 BFGS: 286 22:16:09 -1059.436267 0.000000 BFGS: 287 22:16:11 -1059.436269 0.000000 BFGS: 288 22:16:12 -1059.436269 0.000000 BFGS: 289 22:16:13 -1059.436266 0.000000 BFGS: 290 22:16:13 -1059.436272 0.000000 BFGS: 291 22:16:13 -1059.436265 0.000000 BFGS: 292 22:16:13 -1059.436271 0.000000 BFGS: 293 22:16:14 -1059.435771 0.000169 BFGS: 294 22:16:14 -1059.436268 0.000001 BFGS: 295 22:16:16 -1059.436267 0.000000 BFGS: 296 22:16:18 -1059.436270 0.000000 BFGS: 297 22:16:19 -1059.436270 0.000000 BFGS: 298 22:16:21 -1059.436270 0.000000 BFGS: 299 22:16:21 -1059.436268 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0.000001 BFGS: 9888 23:20:03 -1059.436270 0.000001 BFGS: 9889 23:20:04 -1059.436269 0.000001 BFGS: 9890 23:20:04 -1059.436271 0.000001 BFGS: 9891 23:20:04 -1059.435772 0.000168 BFGS: 9892 23:20:05 -1059.436273 0.000001 BFGS: 9893 23:20:05 -1059.436270 0.000001 BFGS: 9894 23:20:05 -1059.436271 0.000001 BFGS: 9895 23:20:06 -1059.435771 0.000169 BFGS: 9896 23:20:06 -1059.436270 0.000001 BFGS: 9897 23:20:06 -1059.436272 0.000001 BFGS: 9898 23:20:06 -1059.436271 0.000001 BFGS: 9899 23:20:07 -1059.436269 0.000001 BFGS: 9900 23:20:07 -1059.436269 0.000001 BFGS: 9901 23:20:08 -1059.436271 0.000001 BFGS: 9902 23:20:08 -1059.436268 0.000001 BFGS: 9903 23:20:08 -1059.436271 0.000001 BFGS: 9904 23:20:08 -1059.435773 0.000168 BFGS: 9905 23:20:08 -1059.436274 0.000001 BFGS: 9906 23:20:08 -1059.436267 0.000001 BFGS: 9907 23:20:08 -1059.436268 0.000001 BFGS: 9908 23:20:09 -1059.436271 0.000001 BFGS: 9909 23:20:09 -1059.436270 0.000001 BFGS: 9910 23:20:09 -1059.436269 0.000001 BFGS: 9911 23:20:09 -1059.436271 0.000001 BFGS: 9912 23:20:09 -1059.436271 0.000001 BFGS: 9913 23:20:09 -1059.436269 0.000001 BFGS: 9914 23:20:09 -1059.436271 0.000001 BFGS: 9915 23:20:09 -1059.436271 0.000001 BFGS: 9916 23:20:10 -1059.436268 0.000001 BFGS: 9917 23:20:10 -1059.436272 0.000001 BFGS: 9918 23:20:10 -1059.435773 0.000168 BFGS: 9919 23:20:10 -1059.436271 0.000001 BFGS: 9920 23:20:10 -1059.436269 0.000001 BFGS: 9921 23:20:10 -1059.436272 0.000001 BFGS: 9922 23:20:11 -1059.436270 0.000000 BFGS: 9923 23:20:11 -1059.435772 0.000168 BFGS: 9924 23:20:12 -1059.436273 0.000001 BFGS: 9925 23:20:12 -1059.436269 0.000001 BFGS: 9926 23:20:12 -1059.436271 0.000001 BFGS: 9927 23:20:12 -1059.436270 0.000001 BFGS: 9928 23:20:13 -1059.436270 0.000001 BFGS: 9929 23:20:13 -1059.436269 0.000001 BFGS: 9930 23:20:13 -1059.435772 0.000169 BFGS: 9931 23:20:13 -1059.436275 0.000001 BFGS: 9932 23:20:14 -1059.436266 0.000001 BFGS: 9933 23:20:14 -1059.436272 0.000001 BFGS: 9934 23:20:14 -1059.436269 0.000001 BFGS: 9935 23:20:14 -1059.436272 0.000001 BFGS: 9936 23:20:15 -1059.436269 0.000001 BFGS: 9937 23:20:15 -1059.436268 0.000001 BFGS: 9938 23:20:15 -1059.435776 0.000168 BFGS: 9939 23:20:16 -1059.436273 0.000001 BFGS: 9940 23:20:16 -1059.436267 0.000001 BFGS: 9941 23:20:16 -1059.436270 0.000001 BFGS: 9942 23:20:17 -1059.436270 0.000001 BFGS: 9943 23:20:17 -1059.436270 0.000001 BFGS: 9944 23:20:17 -1059.436270 0.000001 BFGS: 9945 23:20:17 -1059.436270 0.000001 BFGS: 9946 23:20:17 -1059.436270 0.000001 BFGS: 9947 23:20:17 -1059.436271 0.000001 BFGS: 9948 23:20:17 -1059.436269 0.000001 BFGS: 9949 23:20:17 -1059.436271 0.000001 BFGS: 9950 23:20:17 -1059.436267 0.000001 BFGS: 9951 23:20:17 -1059.436270 0.000001 BFGS: 9952 23:20:17 -1059.436273 0.000001 BFGS: 9953 23:20:17 -1059.436272 0.000001 BFGS: 9954 23:20:17 -1059.436270 0.000001 BFGS: 9955 23:20:17 -1059.436271 0.000001 BFGS: 9956 23:20:18 -1059.436272 0.000001 BFGS: 9957 23:20:18 -1059.436268 0.000001 BFGS: 9958 23:20:18 -1059.436273 0.000001 BFGS: 9959 23:20:18 -1059.436270 0.000001 BFGS: 9960 23:20:18 -1059.436272 0.000001 BFGS: 9961 23:20:19 -1059.436270 0.000001 BFGS: 9962 23:20:19 -1059.436271 0.000001 BFGS: 9963 23:20:19 -1059.436271 0.000001 BFGS: 9964 23:20:20 -1059.436272 0.000001 BFGS: 9965 23:20:20 -1059.436268 0.000001 BFGS: 9966 23:20:21 -1059.436272 0.000001 BFGS: 9967 23:20:21 -1059.436268 0.000001 BFGS: 9968 23:20:21 -1059.436273 0.000001 BFGS: 9969 23:20:22 -1059.436267 0.000001 BFGS: 9970 23:20:22 -1059.436270 0.000001 BFGS: 9971 23:20:22 -1059.436274 0.000001 BFGS: 9972 23:20:22 -1059.436269 0.000001 BFGS: 9973 23:20:23 -1059.436271 0.000001 BFGS: 9974 23:20:23 -1059.436272 0.000001 BFGS: 9975 23:20:23 -1059.436270 0.000001 BFGS: 9976 23:20:24 -1059.436268 0.000001 BFGS: 9977 23:20:24 -1059.436271 0.000001 BFGS: 9978 23:20:24 -1059.436270 0.000001 BFGS: 9979 23:20:24 -1059.436271 0.000001 BFGS: 9980 23:20:24 -1059.436269 0.000001 BFGS: 9981 23:20:25 -1059.436269 0.000001 BFGS: 9982 23:20:25 -1059.436272 0.000001 BFGS: 9983 23:20:25 -1059.436269 0.000001 BFGS: 9984 23:20:25 -1059.436270 0.000001 BFGS: 9985 23:20:26 -1059.436272 0.000001 BFGS: 9986 23:20:26 -1059.436267 0.000001 BFGS: 9987 23:20:26 -1059.436273 0.000001 BFGS: 9988 23:20:26 -1059.436269 0.000001 BFGS: 9989 23:20:27 -1059.436270 0.000001 BFGS: 9990 23:20:27 -1059.436271 0.000001 BFGS: 9991 23:20:27 -1059.436269 0.000001 BFGS: 9992 23:20:27 -1059.436268 0.000001 BFGS: 9993 23:20:27 -1059.436275 0.000001 BFGS: 9994 23:20:27 -1059.436272 0.000001 BFGS: 9995 23:20:27 -1059.436269 0.000001 BFGS: 9996 23:20:28 -1059.436269 0.000001 BFGS: 9997 23:20:28 -1059.436272 0.000001 BFGS: 9998 23:20:28 -1059.436271 0.000001 BFGS: 9999 23:20:28 -1059.436269 0.000001 BFGS: 10000 23:20:29 -1059.436270 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.63461135827637e-07 eV/Angstrom Maximum stress component: 1.3967983071861993e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.56932986e-01 9.53127270e-01 7.16757855e-01] [4.43067014e-01 4.68727297e-02 2.16757855e-01] [5.69329864e-02 5.46872730e-01 7.16757855e-01] [9.43067014e-01 4.53127270e-01 2.16757855e-01] [8.89288406e-01 9.23569792e-01 7.26992657e-01] [1.10711594e-01 7.64302084e-02 2.26992657e-01] [3.89288406e-01 5.76430208e-01 7.26992657e-01] [6.10711594e-01 4.23569792e-01 2.26992657e-01] [7.86704371e-04 2.06439209e-01 6.99291729e-01] [9.99213296e-01 7.93560791e-01 1.99291729e-01] [5.00786704e-01 2.93560791e-01 6.99291729e-01] [4.99213296e-01 7.06439209e-01 1.99291729e-01] [3.36386126e-01 2.07408144e-01 7.82053738e-01] [6.63613874e-01 7.92591856e-01 2.82053738e-01] [8.36386126e-01 2.92591856e-01 7.82053738e-01] [1.63613874e-01 7.07408144e-01 2.82053738e-01] [6.69242938e-01 2.18181765e-01 7.34228656e-01] [3.30757062e-01 7.81818235e-01 2.34228656e-01] [1.69242938e-01 2.81818235e-01 7.34228656e-01] [8.30757062e-01 7.18181765e-01 2.34228656e-01] [2.17783703e-01 9.25237193e-01 7.78205362e-01] [7.82216297e-01 7.47628074e-02 2.78205362e-01] [7.17783703e-01 5.74762807e-01 7.78205362e-01] [2.82216297e-01 4.25237193e-01 2.78205362e-01] [3.86011105e-01 5.45162842e-01 1.57385406e-01] [6.13988895e-01 4.54837158e-01 6.57385406e-01] [8.86011105e-01 9.54837158e-01 1.57385406e-01] [1.13988895e-01 4.51628419e-02 6.57385406e-01] [1.69735887e-01 4.53435176e-01 1.81650777e-01] [8.30264113e-01 5.46564824e-01 6.81650777e-01] [6.69735887e-01 4.65648242e-02 1.81650777e-01] [3.30264113e-01 9.53435176e-01 6.81650777e-01] [7.80035663e-02 3.39508199e-01 4.47955199e-01] [9.21996434e-01 6.60491801e-01 9.47955199e-01] [5.78003566e-01 1.60491801e-01 4.47955199e-01] [4.21996434e-01 8.39508199e-01 9.47955199e-01] [7.69090643e-02 2.99574787e-01 9.96108825e-01] [9.23090936e-01 7.00425213e-01 4.96108825e-01] [5.76909064e-01 2.00425213e-01 9.96108825e-01] [4.23090936e-01 7.99574787e-01 4.96108825e-01] [5.14064373e-02 5.50559131e-01 1.58096326e-01] [9.48593563e-01 4.49440869e-01 6.58096326e-01] [5.51406437e-01 9.49440869e-01 1.58096326e-01] [4.48593563e-01 5.05591305e-02 6.58096326e-01] [3.92335609e-01 3.54547079e-01 4.79877306e-01] [6.07664391e-01 6.45452921e-01 9.79877306e-01] [8.92335609e-01 1.45452921e-01 4.79877306e-01] [1.07664391e-01 8.54547079e-01 9.79877306e-01] [4.99003498e-01 4.52270852e-01 3.22951609e-01] [5.00996502e-01 5.47729148e-01 8.22951609e-01] [9.99003498e-01 4.77291482e-02 3.22951609e-01] [9.96502353e-04 9.52270852e-01 8.22951609e-01] [4.25767149e-01 2.84748097e-01 4.67478074e-02] [5.74232851e-01 7.15251903e-01 5.46747807e-01] [9.25767149e-01 2.15251903e-01 4.67478074e-02] [7.42328506e-02 7.84748097e-01 5.46747807e-01] [3.28811117e-01 4.89142266e-02 1.81591733e-01] [6.71188883e-01 9.51085773e-01 6.81591733e-01] [8.28811117e-01 4.51085773e-01 1.81591733e-01] [1.71188883e-01 5.48914227e-01 6.81591733e-01] [2.20353165e-01 9.32031268e-01 3.46244759e-01] [7.79646835e-01 6.79687320e-02 8.46244759e-01] [7.20353165e-01 5.67968732e-01 3.46244759e-01] [2.79646835e-01 4.32031268e-01 8.46244759e-01] [2.16845651e-01 1.31648170e-01 4.09490573e-02] [7.83154349e-01 8.68351830e-01 5.40949057e-01] [7.16845651e-01 3.68351830e-01 4.09490573e-02] [2.83154349e-01 6.31648170e-01 5.40949057e-01] [2.51573452e-01 1.99568572e-01 4.66266041e-01] [7.48426548e-01 8.00431428e-01 9.66266041e-01] [7.51573452e-01 3.00431428e-01 4.66266041e-01] [2.48426548e-01 6.99568572e-01 9.66266041e-01] [7.43040386e-01 9.23011673e-01 7.70249122e-01] [2.56959614e-01 7.69883265e-02 2.70249122e-01] [2.43040386e-01 5.76988327e-01 7.70249122e-01] [7.56959614e-01 4.23011673e-01 2.70249122e-01] [7.20067668e-02 9.09323435e-01 7.40420582e-01] [9.27993233e-01 9.06765653e-02 2.40420582e-01] [5.72006767e-01 5.90676565e-01 7.40420582e-01] [4.27993233e-01 4.09323435e-01 2.40420582e-01] [4.04058355e-01 9.10380300e-01 7.00575450e-01] [5.95941645e-01 8.96197004e-02 2.00575450e-01] [9.04058355e-01 5.89619700e-01 7.00575450e-01] [9.59416448e-02 4.10380300e-01 2.00575450e-01]] cellpar = Cell([20.54423943564119, 9.26812178446874, 5.637535742254863]) forces = [[ 2.35219300e-07 2.96395923e-07 2.77270978e-07] [-2.35219300e-07 -2.96395923e-07 2.77270978e-07] [ 2.35219300e-07 -2.96395923e-07 2.77270978e-07] [-2.35219300e-07 2.96395923e-07 2.77270978e-07] [-2.01358807e-08 3.14261450e-07 -9.50930443e-08] [ 2.01358807e-08 -3.14261450e-07 -9.50930443e-08] [-2.01358807e-08 -3.14261450e-07 -9.50930443e-08] [ 2.01358807e-08 3.14261450e-07 -9.50930443e-08] [ 3.55349351e-08 -4.11277816e-07 -7.91810276e-08] [-3.55349351e-08 4.11277816e-07 -7.91810276e-08] [ 3.55349351e-08 4.11277816e-07 -7.91810276e-08] [-3.55349351e-08 -4.11277816e-07 -7.91810276e-08] [-9.61670585e-08 -2.41470276e-07 8.70508152e-08] [ 9.61670585e-08 2.41470276e-07 8.70508152e-08] [-9.61670585e-08 2.41470276e-07 8.70508152e-08] [ 9.61670585e-08 -2.41470276e-07 8.70508152e-08] [-5.41381381e-08 -2.25953744e-08 7.16224534e-08] [ 5.41381381e-08 2.25953744e-08 7.16224534e-08] [-5.41381381e-08 2.25953744e-08 7.16224534e-08] [ 5.41381381e-08 -2.25953744e-08 7.16224534e-08] [-4.41356520e-08 1.52241904e-07 -1.47874764e-07] [ 4.41356520e-08 -1.52241904e-07 -1.47874764e-07] [-4.41356520e-08 -1.52241904e-07 -1.47874764e-07] [ 4.41356520e-08 1.52241904e-07 -1.47874764e-07] [-1.75202236e-07 2.90233772e-07 -1.58568451e-07] [ 1.75202236e-07 -2.90233772e-07 -1.58568451e-07] [-1.75202236e-07 -2.90233772e-07 -1.58568451e-07] [ 1.75202236e-07 2.90233772e-07 -1.58568451e-07] [-6.19172616e-08 -1.93954242e-07 6.40742520e-08] [ 6.19172616e-08 1.93954242e-07 6.40742520e-08] [-6.19172616e-08 1.93954242e-07 6.40742520e-08] [ 6.19172616e-08 -1.93954242e-07 6.40742520e-08] [-1.02715523e-07 -3.04978660e-07 -4.17729741e-08] [ 1.02715523e-07 3.04978660e-07 -4.17729741e-08] [-1.02715523e-07 3.04978660e-07 -4.17729741e-08] [ 1.02715523e-07 -3.04978660e-07 -4.17729741e-08] [-3.63728351e-08 -1.99379878e-07 3.01658958e-08] [ 3.63728351e-08 1.99379878e-07 3.01658958e-08] [-3.63728351e-08 1.99379878e-07 3.01658958e-08] [ 3.63728351e-08 -1.99379878e-07 3.01658958e-08] [-9.29961720e-08 2.05983281e-07 8.59915311e-08] [ 9.29961720e-08 -2.05983281e-07 8.59915311e-08] [-9.29961720e-08 -2.05983281e-07 8.59915311e-08] [ 9.29961720e-08 2.05983281e-07 8.59915311e-08] [-7.91513808e-09 -5.57956576e-07 1.16930276e-07] [ 7.91513808e-09 5.57956576e-07 1.16930276e-07] [-7.91513808e-09 5.57956576e-07 1.16930276e-07] [ 7.91513808e-09 -5.57956576e-07 1.16930276e-07] [ 1.47498356e-07 -4.23181073e-07 -2.73964351e-08] [-1.47498356e-07 4.23181073e-07 -2.73964351e-08] [ 1.47498356e-07 4.23181073e-07 -2.73964351e-08] [-1.47498356e-07 -4.23181073e-07 -2.73964351e-08] [ 8.15444748e-08 -3.04969339e-07 -1.40437225e-07] [-8.15444748e-08 3.04969339e-07 -1.40437225e-07] [ 8.15444748e-08 3.04969339e-07 -1.40437225e-07] [-8.15444748e-08 -3.04969339e-07 -1.40437225e-07] [-8.32453890e-08 -7.06024611e-08 1.42564311e-07] [ 8.32453890e-08 7.06024611e-08 1.42564311e-07] [-8.32453890e-08 7.06024611e-08 1.42564311e-07] [ 8.32453890e-08 -7.06024611e-08 1.42564311e-07] [ 2.07687842e-07 -2.21500425e-07 5.62980078e-08] [-2.07687842e-07 2.21500425e-07 5.62980078e-08] [ 2.07687842e-07 2.21500425e-07 5.62980078e-08] [-2.07687842e-07 -2.21500425e-07 5.62980078e-08] [ 6.46224513e-08 2.75166376e-07 -3.77232069e-08] [-6.46224513e-08 -2.75166376e-07 -3.77232069e-08] [ 6.46224513e-08 -2.75166376e-07 -3.77232069e-08] [-6.46224513e-08 2.75166376e-07 -3.77232069e-08] [ 5.64900844e-08 2.96161679e-07 -3.47027609e-08] [-5.64900844e-08 -2.96161679e-07 -3.47027609e-08] [ 5.64900844e-08 -2.96161679e-07 -3.47027609e-08] [-5.64900844e-08 2.96161679e-07 -3.47027609e-08] [ 4.06229360e-07 -8.84425469e-08 4.87736994e-08] [-4.06229360e-07 8.84425469e-08 4.87736994e-08] [ 4.06229360e-07 8.84425469e-08 4.87736994e-08] [-4.06229360e-07 -8.84425469e-08 4.87736994e-08] [-1.05206322e-07 7.63461136e-07 -1.25213871e-07] [ 1.05206322e-07 -7.63461136e-07 -1.25213871e-07] [-1.05206322e-07 -7.63461136e-07 -1.25213871e-07] [ 1.05206322e-07 7.63461136e-07 -1.25213871e-07] [ 2.07654709e-07 4.90537615e-07 -9.27784631e-08] [-2.07654709e-07 -4.90537615e-07 -9.27784631e-08] [ 2.07654709e-07 -4.90537615e-07 -9.27784631e-08] [-2.07654709e-07 4.90537615e-07 -9.27784631e-08]] stress = [8.45536184e-09 8.56764710e-09 1.39679831e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.612336552913368 ===============================================