element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC168_12_e7i10j_7j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.4537', '0.28005464', '0.9721052', '155.8405', '0.90392765', '0.58743917', '0.23009303', '0.36456459', '0.63437564', '0.67866747', '0.20127673', '0.84248647', '0.43691085', '0.71620295', '0.8453212', '0.054967386', '0.90173471', '0.45405463', '0.14255278', '0.2670771', '0.30911771', '0.56461106', '0.7794745', '0.86886302', '0.34898902', '0.20580783', '0.52008445', '0.76102024', '0.21262837', '0.92093148', '0.48411157', '0.2178002', '0.54354028', '0.34155605', '0.2665615', '0.34378651', '0.67614905', '0.26448361', '0.76127535', '0.2796783', '0.2688607', '0.37116713', '0.42728744', '0.28639384', '0.67339271', '0.55440309', '0.27864201', '0.72083346', '0.37631067', '0.31355357', '0.42763671', '0.43416529', '0.31741865', '0.62596501', '0.25100257', '0.18535457', '0.39222124', '0.61284976', '0.1870188', '0.65953486', '0.67238232', '0.31491059', '0.81056319', '0.44654626', '0.81487321', '0.73727014', '0.82234368', '0.18575909', '0.026297793'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.25 0.25 0. ] [0.90392765 0. 0.58743917] [0.23009303 0. 0.36456459] [0.63437564 0. 0.67866747] [0.20127673 0. 0.84248647] [0.43691085 0. 0.71620295] [0.8453212 0. 0.05496739] [0.90173471 0. 0.45405463] [0.14255278 0.2670771 0.30911771] [0.56461106 0.7794745 0.86886302] [0.34898902 0.20580783 0.52008445] [0.76102024 0.21262837 0.92093148] [0.48411157 0.2178002 0.54354028] [0.34155605 0.2665615 0.34378651] [0.67614905 0.26448361 0.76127535] [0.2796783 0.2688607 0.37116713] [0.42728744 0.28639384 0.67339271] [0.55440309 0.27864201 0.72083346] [0.37631067 0.31355357 0.42763671] [0.43416529 0.31741865 0.62596501] [0.25100257 0.18535457 0.39222124] [0.61284976 0.1870188 0.65953486] [0.67238232 0.31491059 0.81056319] [0.44654626 0.81487321 0.73727014] [0.82234368 0.18575909 0.02629779]] spacegroup = 12 cell = [[30.4537, 0, 0], [0, 8.5287, 0], [-27.011157636087, 0, 12.116353444764]] ========================================= Step Time Energy fmax BFGS: 0 13:13:12 -1508.143994 1.569023 BFGS: 1 13:13:15 -1508.975907 0.794151 BFGS: 2 13:13:17 -1509.407774 0.561818 BFGS: 3 13:13:19 -1509.631102 0.512677 BFGS: 4 13:13:21 -1509.787605 0.488992 BFGS: 5 13:13:23 -1509.919185 0.493629 BFGS: 6 13:13:25 -1510.093597 0.530590 BFGS: 7 13:13:28 -1510.245350 0.582225 BFGS: 8 13:13:29 -1510.383569 0.637464 BFGS: 9 13:13:32 -1510.505947 0.690064 BFGS: 10 13:13:34 -1510.611274 0.736839 BFGS: 11 13:13:36 -1510.701285 0.776249 BFGS: 12 13:13:38 -1510.779088 0.807136 BFGS: 13 13:13:40 -1510.848643 0.829648 BFGS: 14 13:13:42 -1510.913187 0.844960 BFGS: 15 13:13:44 -1510.974886 0.854728 BFGS: 16 13:13:46 -1511.034993 0.860580 BFGS: 17 13:13:48 -1511.094137 0.863705 BFGS: 18 13:13:50 -1511.152669 0.864930 BFGS: 19 13:13:52 -1511.210757 0.864772 BFGS: 20 13:13:53 -1511.268478 0.863596 BFGS: 21 13:13:55 -1511.325869 0.861645 BFGS: 22 13:13:57 -1511.382923 0.859118 BFGS: 23 13:13:59 -1511.439637 0.856165 BFGS: 24 13:14:01 -1511.495994 0.852852 BFGS: 25 13:14:03 -1511.551969 0.849283 BFGS: 26 13:14:05 -1511.607583 0.845425 BFGS: 27 13:14:06 -1511.662807 0.841312 BFGS: 28 13:14:08 -1511.717640 0.837021 BFGS: 29 13:14:10 -1511.772052 0.832542 BFGS: 30 13:14:11 -1511.826033 0.827906 BFGS: 31 13:14:13 -1511.879584 0.823032 BFGS: 32 13:14:15 -1511.932697 0.818056 BFGS: 33 13:14:17 -1511.985365 0.813017 BFGS: 34 13:14:19 -1512.037593 0.807877 BFGS: 35 13:14:21 -1512.089385 0.802588 BFGS: 36 13:14:23 -1512.140748 0.797107 BFGS: 37 13:14:25 -1512.191685 0.791617 BFGS: 38 13:14:27 -1512.242191 0.786138 BFGS: 39 13:14:29 -1512.292274 0.780642 BFGS: 40 13:14:31 -1512.341950 0.775165 BFGS: 41 13:14:33 -1512.391223 0.769676 BFGS: 42 13:14:35 -1512.440098 0.764200 BFGS: 43 13:14:37 -1512.488591 0.758721 BFGS: 44 13:14:38 -1512.536708 0.753224 BFGS: 45 13:14:40 -1512.584448 0.747822 BFGS: 46 13:14:42 -1512.631812 0.742513 BFGS: 47 13:14:44 -1512.678817 0.737227 BFGS: 48 13:14:46 -1512.725484 0.732006 BFGS: 49 13:14:47 -1512.771810 0.726798 BFGS: 50 13:14:49 -1512.817806 0.721582 BFGS: 51 13:14:51 -1512.863479 0.716339 BFGS: 52 13:14:54 -1512.908834 0.711139 BFGS: 53 13:14:55 -1512.953863 0.706001 BFGS: 54 13:14:57 -1512.998600 0.700843 BFGS: 55 13:14:59 -1513.043047 0.695672 BFGS: 56 13:15:01 -1513.087203 0.690494 BFGS: 57 13:15:03 -1513.131071 0.685310 BFGS: 58 13:15:05 -1513.174652 0.680082 BFGS: 59 13:15:06 -1513.217955 0.674839 BFGS: 60 13:15:08 -1513.260979 0.669618 BFGS: 61 13:15:09 -1513.303719 0.664394 BFGS: 62 13:15:12 -1513.346194 0.659178 BFGS: 63 13:15:13 -1513.388400 0.654020 BFGS: 64 13:15:15 -1513.430331 0.648865 BFGS: 65 13:15:17 -1513.471997 0.643720 BFGS: 66 13:15:19 -1513.513400 0.638535 BFGS: 67 13:15:21 -1513.554554 0.633323 BFGS: 68 13:15:22 -1513.595444 0.628113 BFGS: 69 13:15:24 -1513.636075 0.622915 BFGS: 70 13:15:26 -1513.676450 0.617653 BFGS: 71 13:15:28 -1513.716581 0.612363 BFGS: 72 13:15:30 -1513.756459 0.607094 BFGS: 73 13:15:31 -1513.796076 0.601821 BFGS: 74 13:15:33 -1513.835432 0.596524 BFGS: 75 13:15:35 -1513.874530 0.591187 BFGS: 76 13:15:37 -1513.913368 0.585784 BFGS: 77 13:15:39 -1513.951946 0.580381 BFGS: 78 13:15:40 -1513.990258 0.574971 BFGS: 79 13:15:42 -1514.028307 0.569544 BFGS: 80 13:15:43 -1514.066092 0.564116 BFGS: 81 13:15:45 -1514.103608 0.558674 BFGS: 82 13:15:46 -1514.140875 0.553251 BFGS: 83 13:15:48 -1514.177862 0.547868 BFGS: 84 13:15:50 -1514.214579 0.542472 BFGS: 85 13:15:52 -1514.251031 0.537078 BFGS: 86 13:15:54 -1514.287217 0.531685 BFGS: 87 13:15:56 -1514.323134 0.526284 BFGS: 88 13:15:57 -1514.358775 0.520880 BFGS: 89 13:15:59 -1514.394140 0.515460 BFGS: 90 13:16:01 -1514.429231 0.509988 BFGS: 91 13:16:03 -1514.464066 0.504490 BFGS: 92 13:16:05 -1514.498618 0.498991 BFGS: 93 13:16:08 -1514.532890 0.493495 BFGS: 94 13:16:09 -1514.566873 0.488006 BFGS: 95 13:16:11 -1514.600573 0.482498 BFGS: 96 13:16:13 -1514.633987 0.476982 BFGS: 97 13:16:14 -1514.667111 0.471461 BFGS: 98 13:16:16 -1514.699946 0.465906 BFGS: 99 13:16:18 -1514.732490 0.460290 BFGS: 100 13:16:20 -1514.764743 0.454657 BFGS: 101 13:16:22 -1514.796700 0.449040 BFGS: 102 13:16:24 -1514.828361 0.443440 BFGS: 103 13:16:26 -1514.859721 0.437775 BFGS: 104 13:16:28 -1514.890773 0.432081 BFGS: 105 13:16:29 -1514.921517 0.426375 BFGS: 106 13:16:32 -1514.951952 0.420658 BFGS: 107 13:16:34 -1514.982074 0.414937 BFGS: 108 13:16:36 -1515.011879 0.409218 BFGS: 109 13:16:38 -1515.041363 0.403537 BFGS: 110 13:16:40 -1515.070527 0.397889 BFGS: 111 13:16:42 -1515.099368 0.392211 BFGS: 112 13:16:45 -1515.127887 0.386539 BFGS: 113 13:16:47 -1515.156072 0.380876 BFGS: 114 13:16:48 -1515.183933 0.375184 BFGS: 115 13:16:50 -1515.211457 0.369499 BFGS: 116 13:16:52 -1515.238646 0.363773 BFGS: 117 13:16:54 -1515.265491 0.357989 BFGS: 118 13:16:56 -1515.291992 0.352211 BFGS: 119 13:16:58 -1515.318138 0.346453 BFGS: 120 13:16:59 -1515.343927 0.340732 BFGS: 121 13:17:01 -1515.369350 0.334986 BFGS: 122 13:17:03 -1515.394413 0.329212 BFGS: 123 13:17:06 -1515.419111 0.323392 BFGS: 124 13:17:07 -1515.443446 0.317576 BFGS: 125 13:17:09 -1515.467412 0.311764 BFGS: 126 13:17:11 -1515.491004 0.305955 BFGS: 127 13:17:12 -1515.514221 0.300170 BFGS: 128 13:17:14 -1515.537056 0.294383 BFGS: 129 13:17:16 -1515.559511 0.288569 BFGS: 130 13:17:18 -1515.581587 0.282727 BFGS: 131 13:17:20 -1515.603281 0.276866 BFGS: 132 13:17:21 -1515.624590 0.271002 BFGS: 133 13:17:23 -1515.645509 0.265099 BFGS: 134 13:17:26 -1515.666032 0.259137 BFGS: 135 13:17:28 -1515.686159 0.253146 BFGS: 136 13:17:30 -1515.705888 0.247113 BFGS: 137 13:17:32 -1515.725215 0.241037 BFGS: 138 13:17:34 -1515.744138 0.234942 BFGS: 139 13:17:36 -1515.762654 0.228879 BFGS: 140 13:17:38 -1515.780757 0.222820 BFGS: 141 13:17:40 -1515.798444 0.216731 BFGS: 142 13:17:43 -1515.815718 0.210623 BFGS: 143 13:17:44 -1515.832573 0.204532 BFGS: 144 13:17:46 -1515.849011 0.198457 BFGS: 145 13:17:48 -1515.865026 0.192369 BFGS: 146 13:17:50 -1515.880617 0.186248 BFGS: 147 13:17:52 -1515.895781 0.180090 BFGS: 148 13:17:55 -1515.910516 0.173878 BFGS: 149 13:17:57 -1515.924818 0.167586 BFGS: 150 13:18:00 -1515.938689 0.161277 BFGS: 151 13:18:02 -1515.952122 0.154951 BFGS: 152 13:18:04 -1515.965119 0.148602 BFGS: 153 13:18:06 -1515.977676 0.142246 BFGS: 154 13:18:08 -1515.989795 0.135870 BFGS: 155 13:18:10 -1516.001473 0.129479 BFGS: 156 13:18:12 -1516.012709 0.123045 BFGS: 157 13:18:14 -1516.023505 0.116588 BFGS: 158 13:18:17 -1516.033859 0.110100 BFGS: 159 13:18:19 -1516.043777 0.103591 BFGS: 160 13:18:21 -1516.053257 0.099668 BFGS: 161 13:18:23 -1516.062301 0.102776 BFGS: 162 13:18:26 -1516.070912 0.105836 BFGS: 163 13:18:29 -1516.079097 0.108846 BFGS: 164 13:18:32 -1516.086863 0.111799 BFGS: 165 13:18:34 -1516.094219 0.114679 BFGS: 166 13:18:35 -1516.101173 0.117476 BFGS: 167 13:18:37 -1516.107741 0.120170 BFGS: 168 13:18:38 -1516.113946 0.122735 BFGS: 169 13:18:40 -1516.119813 0.125134 BFGS: 170 13:18:43 -1516.125377 0.127348 BFGS: 171 13:18:44 -1516.130680 0.129360 BFGS: 172 13:18:46 -1516.135784 0.131133 BFGS: 173 13:18:47 -1516.140784 0.132605 BFGS: 174 13:18:49 -1516.145813 0.133644 BFGS: 175 13:18:52 -1516.151078 0.134032 BFGS: 176 13:18:54 -1516.156917 0.133426 BFGS: 177 13:18:56 -1516.163954 0.131076 BFGS: 178 13:18:57 -1516.173696 0.124871 BFGS: 179 13:19:00 -1516.187633 0.109467 BFGS: 180 13:19:02 -1516.198180 0.097560 BFGS: 181 13:19:04 -1516.206341 0.089602 BFGS: 182 13:19:05 -1516.213177 0.083458 BFGS: 183 13:19:07 -1516.219291 0.078099 BFGS: 184 13:19:08 -1516.224853 0.073134 BFGS: 185 13:19:10 -1516.229932 0.068348 BFGS: 186 13:19:12 -1516.234577 0.063624 BFGS: 187 13:19:14 -1516.238848 0.058951 BFGS: 188 13:19:16 -1516.242823 0.054945 BFGS: 189 13:19:18 -1516.246629 0.051015 BFGS: 190 13:19:20 -1516.250502 0.052683 BFGS: 191 13:19:22 -1516.254933 0.061525 BFGS: 192 13:19:24 -1516.260839 0.071130 BFGS: 193 13:19:26 -1516.269408 0.078979 BFGS: 194 13:19:28 -1516.284406 0.082178 BFGS: 195 13:19:31 -1516.292259 0.078481 BFGS: 196 13:19:33 -1516.298856 0.073490 BFGS: 197 13:19:35 -1516.304848 0.069708 BFGS: 198 13:19:37 -1516.310380 0.068501 BFGS: 199 13:19:39 -1516.315492 0.066507 BFGS: 200 13:19:41 -1516.320197 0.063974 BFGS: 201 13:19:43 -1516.324504 0.061031 BFGS: 202 13:19:45 -1516.328420 0.057782 BFGS: 203 13:19:47 -1516.331951 0.054245 BFGS: 204 13:19:49 -1516.335105 0.052650 BFGS: 205 13:19:51 -1516.337890 0.051206 BFGS: 206 13:19:53 -1516.340317 0.049758 BFGS: 207 13:19:55 -1516.342403 0.048247 BFGS: 208 13:19:56 -1516.344173 0.046587 BFGS: 209 13:19:59 -1516.345679 0.044924 BFGS: 210 13:20:01 -1516.347014 0.043288 BFGS: 211 13:20:02 -1516.348366 0.044963 BFGS: 212 13:20:04 -1516.350140 0.047944 BFGS: 213 13:20:06 -1516.353016 0.051063 BFGS: 214 13:20:08 -1516.357425 0.067373 BFGS: 215 13:20:10 -1516.361370 0.072448 BFGS: 216 13:20:13 -1516.363651 0.068507 BFGS: 217 13:20:15 -1516.365516 0.060220 BFGS: 218 13:20:17 -1516.367215 0.054380 BFGS: 219 13:20:19 -1516.368967 0.058762 BFGS: 220 13:20:21 -1516.371044 0.064580 BFGS: 221 13:20:23 -1516.373529 0.070133 BFGS: 222 13:20:24 -1516.376755 0.075235 BFGS: 223 13:20:27 -1516.378618 0.076673 BFGS: 224 13:20:28 -1516.380244 0.077057 BFGS: 225 13:20:31 -1516.381855 0.077209 BFGS: 226 13:20:33 -1516.383636 0.077401 BFGS: 227 13:20:34 -1516.385856 0.078062 BFGS: 228 13:20:36 -1516.388859 0.079772 BFGS: 229 13:20:38 -1516.392640 0.083371 BFGS: 230 13:20:40 -1516.396694 0.088229 BFGS: 231 13:20:42 -1516.399733 0.091986 BFGS: 232 13:20:44 -1516.402381 0.095143 BFGS: 233 13:20:47 -1516.405180 0.098440 BFGS: 234 13:20:49 -1516.408448 0.102232 BFGS: 235 13:20:50 -1516.412590 0.107014 BFGS: 236 13:20:52 -1516.417346 0.112459 BFGS: 237 13:20:55 -1516.422270 0.117057 BFGS: 238 13:20:58 -1516.426617 0.120116 BFGS: 239 13:21:00 -1516.430798 0.122237 BFGS: 240 13:21:01 -1516.434933 0.123894 BFGS: 241 13:21:04 -1516.439074 0.125226 BFGS: 242 13:21:06 -1516.443224 0.126402 BFGS: 243 13:21:07 -1516.447401 0.127427 BFGS: 244 13:21:09 -1516.451632 0.128391 BFGS: 245 13:21:11 -1516.455910 0.129436 BFGS: 246 13:21:13 -1516.460232 0.130526 BFGS: 247 13:21:15 -1516.464617 0.131536 BFGS: 248 13:21:17 -1516.469052 0.132591 BFGS: 249 13:21:19 -1516.473560 0.133624 BFGS: 250 13:21:21 -1516.478122 0.134689 BFGS: 251 13:21:23 -1516.482759 0.135530 BFGS: 252 13:21:25 -1516.487480 0.136128 BFGS: 253 13:21:27 -1516.492293 0.136622 BFGS: 254 13:21:28 -1516.497170 0.137103 BFGS: 255 13:21:30 -1516.502115 0.137548 BFGS: 256 13:21:32 -1516.507146 0.138069 BFGS: 257 13:21:34 -1516.512219 0.138617 BFGS: 258 13:21:35 -1516.517364 0.138990 BFGS: 259 13:21:37 -1516.522588 0.139286 BFGS: 260 13:21:39 -1516.527848 0.141212 BFGS: 261 13:21:40 -1516.533163 0.143884 BFGS: 262 13:21:42 -1516.538532 0.146508 BFGS: 263 13:21:44 -1516.543953 0.149020 BFGS: 264 13:21:45 -1516.549412 0.151437 BFGS: 265 13:21:47 -1516.554934 0.153691 BFGS: 266 13:21:49 -1516.560478 0.155871 BFGS: 267 13:21:51 -1516.566084 0.157882 BFGS: 268 13:21:53 -1516.571696 0.161730 BFGS: 269 13:21:55 -1516.577378 0.167682 BFGS: 270 13:21:56 -1516.583041 0.173601 BFGS: 271 13:21:58 -1516.588813 0.179165 BFGS: 272 13:22:00 -1516.594491 0.184666 BFGS: 273 13:22:02 -1516.600345 0.189784 BFGS: 274 13:22:04 -1516.606008 0.195035 BFGS: 275 13:22:06 -1516.611971 0.199437 BFGS: 276 13:22:09 -1516.617626 0.204060 BFGS: 277 13:22:10 -1516.623567 0.208005 BFGS: 278 13:22:12 -1516.629230 0.212844 BFGS: 279 13:22:14 -1516.635160 0.216425 BFGS: 280 13:22:16 -1516.640908 0.220570 BFGS: 281 13:22:19 -1516.646873 0.223356 BFGS: 282 13:22:21 -1516.652672 0.227325 BFGS: 283 13:22:23 -1516.658705 0.229091 BFGS: 284 13:22:26 -1516.664491 0.233579 BFGS: 285 13:22:27 -1516.670609 0.233749 BFGS: 286 13:22:29 -1516.676358 0.238998 BFGS: 287 13:22:31 -1516.682609 0.237291 BFGS: 288 13:22:33 -1516.688464 0.242041 BFGS: 289 13:22:35 -1516.694761 0.240636 BFGS: 290 13:22:38 -1516.700850 0.243365 BFGS: 291 13:22:40 -1516.707286 0.241951 BFGS: 292 13:22:42 -1516.713671 0.242780 BFGS: 293 13:22:45 -1516.720340 0.240958 BFGS: 294 13:22:47 -1516.727029 0.240471 BFGS: 295 13:22:48 -1516.733988 0.237914 BFGS: 296 13:22:51 -1516.741003 0.236334 BFGS: 297 13:22:52 -1516.748327 0.232757 BFGS: 298 13:22:54 -1516.755724 0.230214 BFGS: 299 13:22:56 -1516.763489 0.225522 BFGS: 300 13:22:58 -1516.771330 0.221951 BFGS: 301 13:23:00 -1516.779676 0.215394 BFGS: 302 13:23:02 -1516.787966 0.211233 BFGS: 303 13:23:04 -1516.796974 0.202410 BFGS: 304 13:23:06 -1516.805698 0.198240 BFGS: 305 13:23:08 -1516.815490 0.186498 BFGS: 306 13:23:10 -1516.824626 0.182538 BFGS: 307 13:23:13 -1516.835183 0.167800 BFGS: 308 13:23:15 -1516.844904 0.162926 BFGS: 309 13:23:17 -1516.856160 0.146678 BFGS: 310 13:23:20 -1516.866722 0.139527 BFGS: 311 13:23:22 -1516.878648 0.122443 BFGS: 312 13:23:24 -1516.890175 0.112986 BFGS: 313 13:23:26 -1516.902787 0.098242 BFGS: 314 13:23:29 -1516.915433 0.095658 BFGS: 315 13:23:31 -1516.928877 0.097656 BFGS: 316 13:23:33 -1516.942873 0.103505 BFGS: 317 13:23:34 -1516.957156 0.109507 BFGS: 318 13:23:36 -1516.972210 0.117172 BFGS: 319 13:23:38 -1516.985524 0.121564 BFGS: 320 13:23:40 -1516.995701 0.124702 BFGS: 321 13:23:42 -1517.005861 0.120807 BFGS: 322 13:23:43 -1517.015833 0.123035 BFGS: 323 13:23:45 -1517.026237 0.127112 BFGS: 324 13:23:47 -1517.037769 0.125898 BFGS: 325 13:23:49 -1517.049371 0.122007 BFGS: 326 13:23:52 -1517.060088 0.110920 BFGS: 327 13:23:54 -1517.075596 0.104407 BFGS: 328 13:23:56 -1517.087767 0.081430 BFGS: 329 13:23:58 -1517.097529 0.070978 BFGS: 330 13:24:00 -1517.105173 0.076068 BFGS: 331 13:24:02 -1517.111896 0.079172 BFGS: 332 13:24:05 -1517.118159 0.080498 BFGS: 333 13:24:06 -1517.124081 0.080861 BFGS: 334 13:24:09 -1517.129732 0.080267 BFGS: 335 13:24:11 -1517.135137 0.079028 BFGS: 336 13:24:13 -1517.140312 0.077177 BFGS: 337 13:24:15 -1517.145251 0.075196 BFGS: 338 13:24:17 -1517.149970 0.072456 BFGS: 339 13:24:20 -1517.154467 0.069243 BFGS: 340 13:24:22 -1517.158733 0.065554 BFGS: 341 13:24:25 -1517.162763 0.061387 BFGS: 342 13:24:27 -1517.166556 0.056437 BFGS: 343 13:24:29 -1517.170111 0.051363 BFGS: 344 13:24:32 -1517.173417 0.050500 BFGS: 345 13:24:34 -1517.176484 0.049575 BFGS: 346 13:24:36 -1517.179320 0.048630 BFGS: 347 13:24:38 -1517.181922 0.047738 BFGS: 348 13:24:39 -1517.184313 0.046627 BFGS: 349 13:24:41 -1517.186543 0.045202 BFGS: 350 13:24:43 -1517.188701 0.043422 BFGS: 351 13:24:45 -1517.190990 0.041555 BFGS: 352 13:24:47 -1517.193304 0.040617 BFGS: 353 13:24:49 -1517.195940 0.044312 BFGS: 354 13:24:51 -1517.198174 0.041511 BFGS: 355 13:24:53 -1517.199430 0.034188 BFGS: 356 13:24:55 -1517.200236 0.029584 BFGS: 357 13:24:57 -1517.200614 0.028693 BFGS: 358 13:24:59 -1517.201264 0.027904 BFGS: 359 13:25:01 -1517.201805 0.025290 BFGS: 360 13:25:02 -1517.202241 0.025214 BFGS: 361 13:25:04 -1517.202633 0.024611 BFGS: 362 13:25:06 -1517.203228 0.024142 BFGS: 363 13:25:07 -1517.203999 0.022925 BFGS: 364 13:25:10 -1517.204666 0.022079 BFGS: 365 13:25:11 -1517.205068 0.021685 BFGS: 366 13:25:13 -1517.205361 0.022085 BFGS: 367 13:25:16 -1517.205700 0.022466 BFGS: 368 13:25:18 -1517.206051 0.021412 BFGS: 369 13:25:20 -1517.206287 0.020962 BFGS: 370 13:25:22 -1517.206441 0.019674 BFGS: 371 13:25:24 -1517.206615 0.019331 BFGS: 372 13:25:25 -1517.206872 0.018777 BFGS: 373 13:25:28 -1517.207153 0.019112 BFGS: 374 13:25:30 -1517.207413 0.019770 BFGS: 375 13:25:32 -1517.207720 0.020723 BFGS: 376 13:25:34 -1517.208233 0.021775 BFGS: 377 13:25:36 -1517.209157 0.022726 BFGS: 378 13:25:38 -1517.210503 0.032373 BFGS: 379 13:25:40 -1517.211699 0.036178 BFGS: 380 13:25:41 -1517.212863 0.035071 BFGS: 381 13:25:44 -1517.213985 0.031384 BFGS: 382 13:25:45 -1517.215055 0.026096 BFGS: 383 13:25:48 -1517.216092 0.021664 BFGS: 384 13:25:49 -1517.216999 0.021613 BFGS: 385 13:25:51 -1517.217689 0.018304 BFGS: 386 13:25:52 -1517.218164 0.015745 BFGS: 387 13:25:54 -1517.218424 0.015599 BFGS: 388 13:25:56 -1517.218653 0.015352 BFGS: 389 13:25:58 -1517.218859 0.014510 BFGS: 390 13:26:00 -1517.219026 0.013835 BFGS: 391 13:26:01 -1517.219158 0.014515 BFGS: 392 13:26:03 -1517.219287 0.015480 BFGS: 393 13:26:05 -1517.219416 0.015773 BFGS: 394 13:26:07 -1517.219543 0.015972 BFGS: 395 13:26:09 -1517.219667 0.015585 BFGS: 396 13:26:11 -1517.219804 0.015146 BFGS: 397 13:26:13 -1517.219962 0.014459 BFGS: 398 13:26:14 -1517.220139 0.014223 BFGS: 399 13:26:16 -1517.220326 0.013499 BFGS: 400 13:26:18 -1517.220517 0.013364 BFGS: 401 13:26:20 -1517.220696 0.013295 BFGS: 402 13:26:21 -1517.220850 0.013241 BFGS: 403 13:26:23 -1517.220986 0.012885 BFGS: 404 13:26:25 -1517.221126 0.012339 BFGS: 405 13:26:27 -1517.221281 0.011410 BFGS: 406 13:26:29 -1517.221457 0.012733 BFGS: 407 13:26:31 -1517.221641 0.014171 BFGS: 408 13:26:32 -1517.221828 0.015268 BFGS: 409 13:26:34 -1517.222026 0.014870 BFGS: 410 13:26:36 -1517.222251 0.015963 BFGS: 411 13:26:38 -1517.222523 0.018709 BFGS: 412 13:26:40 -1517.222866 0.018987 BFGS: 413 13:26:42 -1517.223264 0.019303 BFGS: 414 13:26:43 -1517.223646 0.016812 BFGS: 415 13:26:46 -1517.223937 0.013614 BFGS: 416 13:26:47 -1517.224146 0.010587 BFGS: 417 13:26:49 -1517.224315 0.007908 BFGS: 418 13:26:51 -1517.224456 0.007612 BFGS: 419 13:26:53 -1517.224551 0.008677 BFGS: 420 13:26:55 -1517.224600 0.006331 BFGS: 421 13:26:56 -1517.224625 0.003270 BFGS: 422 13:26:58 -1517.224639 0.003059 BFGS: 423 13:27:00 -1517.224647 0.002927 BFGS: 424 13:27:03 -1517.224651 0.002461 BFGS: 425 13:27:05 -1517.224654 0.001708 BFGS: 426 13:27:06 -1517.224656 0.000882 BFGS: 427 13:27:08 -1517.224657 0.000662 BFGS: 428 13:27:10 -1517.224657 0.000411 BFGS: 429 13:27:12 -1517.224657 0.000292 BFGS: 430 13:27:13 -1517.224658 0.000251 BFGS: 431 13:27:15 -1517.224658 0.000182 BFGS: 432 13:27:16 -1517.224658 0.000161 BFGS: 433 13:27:18 -1517.224658 0.000155 BFGS: 434 13:27:19 -1517.224658 0.000153 BFGS: 435 13:27:21 -1517.224658 0.000151 BFGS: 436 13:27:23 -1517.224658 0.000150 BFGS: 437 13:27:25 -1517.224658 0.000149 BFGS: 438 13:27:26 -1517.224658 0.000145 BFGS: 439 13:27:28 -1517.224658 0.000137 BFGS: 440 13:27:30 -1517.224658 0.000172 BFGS: 441 13:27:32 -1517.224658 0.000192 BFGS: 442 13:27:33 -1517.224658 0.000270 BFGS: 443 13:27:35 -1517.224658 0.000328 BFGS: 444 13:27:37 -1517.224658 0.000296 BFGS: 445 13:27:38 -1517.224658 0.000182 BFGS: 446 13:27:40 -1517.224658 0.000111 BFGS: 447 13:27:42 -1517.224658 0.000058 BFGS: 448 13:27:44 -1517.224658 0.000031 BFGS: 449 13:27:46 -1517.224658 0.000018 BFGS: 450 13:27:48 -1517.224658 0.000013 BFGS: 451 13:27:49 -1517.224658 0.000009 BFGS: 452 13:27:50 -1517.224658 0.000008 BFGS: 453 13:27:52 -1517.224658 0.000005 BFGS: 454 13:27:54 -1517.224658 0.000003 BFGS: 455 13:27:56 -1517.224658 0.000002 BFGS: 456 13:27:57 -1517.224658 0.000001 BFGS: 457 13:27:59 -1517.224658 0.000000 BFGS: 458 13:28:01 -1517.224658 0.000000 BFGS: 459 13:28:03 -1517.224658 0.000000 BFGS: 460 13:28:05 -1517.224658 0.000000 BFGS: 461 13:28:06 -1517.224658 0.000000 BFGS: 462 13:28:08 -1517.224658 0.000000 BFGS: 463 13:28:09 -1517.224658 0.000000 BFGS: 464 13:28:11 -1517.224658 0.000000 BFGS: 465 13:28:13 -1517.224658 0.000000 BFGS: 466 13:28:15 -1517.224658 0.000000 BFGS: 467 13:28:17 -1517.224658 0.000000 BFGS: 468 13:28:19 -1517.224658 0.000000 BFGS: 469 13:28:21 -1517.224658 0.000000 BFGS: 470 13:28:22 -1517.224658 0.000000 BFGS: 471 13:28:24 -1517.224658 0.000000 BFGS: 472 13:28:26 -1517.224658 0.000000 BFGS: 473 13:28:28 -1517.224658 0.000000 BFGS: 474 13:28:29 -1517.224658 0.000000 BFGS: 475 13:28:31 -1517.224658 0.000000 BFGS: 476 13:28:33 -1517.224658 0.000000 Minimization converged after 476 steps. Maximum force component: 9.093747096293376e-09 eV/Angstrom Maximum stress component: 6.732492085419804e-11 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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [9.18110115e-01 0.00000000e+00 5.92222654e-01] [8.18898847e-02 0.00000000e+00 4.07777346e-01] [4.18110115e-01 5.00000000e-01 5.92222654e-01] [5.81889885e-01 5.00000000e-01 4.07777346e-01] [2.35001459e-01 2.67497392e-33 3.47291897e-01] [7.64998541e-01 0.00000000e+00 6.52708103e-01] [7.35001459e-01 5.00000000e-01 3.47291897e-01] [2.64998541e-01 5.00000000e-01 6.52708103e-01] [6.52668036e-01 0.00000000e+00 7.15379446e-01] [3.47331964e-01 0.00000000e+00 2.84620554e-01] [1.52668036e-01 5.00000000e-01 7.15379446e-01] [8.47331964e-01 5.00000000e-01 2.84620554e-01] [1.94148985e-01 0.00000000e+00 8.59311423e-01] [8.05851015e-01 4.77673913e-34 1.40688577e-01] [6.94148985e-01 5.00000000e-01 8.59311423e-01] [3.05851015e-01 5.00000000e-01 1.40688577e-01] [3.80199588e-01 0.00000000e+00 6.63204343e-01] [6.19800412e-01 0.00000000e+00 3.36795657e-01] [8.80199588e-01 5.00000000e-01 6.63204343e-01] [1.19800412e-01 5.00000000e-01 3.36795657e-01] [8.78050249e-01 1.43302174e-34 9.53925453e-02] [1.21949751e-01 0.00000000e+00 9.04607455e-01] [3.78050249e-01 5.00000000e-01 9.53925453e-02] [6.21949751e-01 5.00000000e-01 9.04607455e-01] [9.23618274e-01 0.00000000e+00 4.65435849e-01] [7.63817259e-02 0.00000000e+00 5.34564151e-01] [4.23618274e-01 5.00000000e-01 4.65435849e-01] [5.76381726e-01 5.00000000e-01 5.34564151e-01] [1.34615916e-01 2.43397035e-01 2.94795109e-01] [8.65384084e-01 2.43397035e-01 7.05204891e-01] [6.34615916e-01 7.43397035e-01 2.94795109e-01] [3.65384084e-01 7.43397035e-01 7.05204891e-01] [8.65384084e-01 7.56602965e-01 7.05204891e-01] [1.34615916e-01 7.56602965e-01 2.94795109e-01] [3.65384084e-01 2.56602965e-01 7.05204891e-01] [6.34615916e-01 2.56602965e-01 2.94795109e-01] [5.55380684e-01 8.10232460e-01 8.49440782e-01] [4.44619316e-01 8.10232460e-01 1.50559218e-01] [5.53806839e-02 3.10232460e-01 8.49440782e-01] [9.44619316e-01 3.10232460e-01 1.50559218e-01] [4.44619316e-01 1.89767540e-01 1.50559218e-01] [5.55380684e-01 1.89767540e-01 8.49440782e-01] [9.44619316e-01 6.89767540e-01 1.50559218e-01] [5.53806839e-02 6.89767540e-01 8.49440782e-01] [3.47233758e-01 1.93932863e-01 5.12095763e-01] [6.52766242e-01 1.93932863e-01 4.87904237e-01] [8.47233758e-01 6.93932863e-01 5.12095763e-01] [1.52766242e-01 6.93932863e-01 4.87904237e-01] [6.52766242e-01 8.06067137e-01 4.87904237e-01] [3.47233758e-01 8.06067137e-01 5.12095763e-01] [1.52766242e-01 3.06067137e-01 4.87904237e-01] [8.47233758e-01 3.06067137e-01 5.12095763e-01] [7.74765508e-01 1.98933081e-01 9.36517343e-01] [2.25234492e-01 1.98933081e-01 6.34826573e-02] [2.74765508e-01 6.98933081e-01 9.36517343e-01] [7.25234492e-01 6.98933081e-01 6.34826573e-02] [2.25234492e-01 8.01066919e-01 6.34826573e-02] [7.74765508e-01 8.01066919e-01 9.36517343e-01] [7.25234492e-01 3.01066919e-01 6.34826573e-02] [2.74765508e-01 3.01066919e-01 9.36517343e-01] [4.78873282e-01 1.93492117e-01 5.35391474e-01] [5.21126718e-01 1.93492117e-01 4.64608526e-01] [9.78873282e-01 6.93492117e-01 5.35391474e-01] [2.11267180e-02 6.93492117e-01 4.64608526e-01] [5.21126718e-01 8.06507883e-01 4.64608526e-01] [4.78873282e-01 8.06507883e-01 5.35391474e-01] [2.11267180e-02 3.06507883e-01 4.64608526e-01] [9.78873282e-01 3.06507883e-01 5.35391474e-01] [3.36158002e-01 2.55902700e-01 3.31643521e-01] [6.63841998e-01 2.55902700e-01 6.68356479e-01] [8.36158002e-01 7.55902700e-01 3.31643521e-01] [1.63841998e-01 7.55902700e-01 6.68356479e-01] [6.63841998e-01 7.44097300e-01 6.68356479e-01] [3.36158002e-01 7.44097300e-01 3.31643521e-01] [1.63841998e-01 2.44097300e-01 6.68356479e-01] [8.36158002e-01 2.44097300e-01 3.31643521e-01] [6.52130570e-01 3.05023527e-01 7.47822565e-01] [3.47869430e-01 3.05023527e-01 2.52177435e-01] [1.52130570e-01 8.05023527e-01 7.47822565e-01] [8.47869430e-01 8.05023527e-01 2.52177435e-01] [3.47869430e-01 6.94976473e-01 2.52177435e-01] [6.52130570e-01 6.94976473e-01 7.47822565e-01] [8.47869430e-01 1.94976473e-01 2.52177435e-01] [1.52130570e-01 1.94976473e-01 7.47822565e-01] [2.79004906e-01 3.02779060e-01 3.65299532e-01] [7.20995094e-01 3.02779060e-01 6.34700468e-01] [7.79004906e-01 8.02779060e-01 3.65299532e-01] [2.20995094e-01 8.02779060e-01 6.34700468e-01] [7.20995094e-01 6.97220940e-01 6.34700468e-01] [2.79004906e-01 6.97220940e-01 3.65299532e-01] [2.20995094e-01 1.97220940e-01 6.34700468e-01] [7.79004906e-01 1.97220940e-01 3.65299532e-01] [3.94724342e-01 2.99780722e-01 6.41963521e-01] [6.05275658e-01 2.99780722e-01 3.58036479e-01] [8.94724342e-01 7.99780722e-01 6.41963521e-01] [1.05275658e-01 7.99780722e-01 3.58036479e-01] [6.05275658e-01 7.00219278e-01 3.58036479e-01] [3.94724342e-01 7.00219278e-01 6.41963521e-01] [1.05275658e-01 2.00219278e-01 3.58036479e-01] [8.94724342e-01 2.00219278e-01 6.41963521e-01] [5.56256667e-01 2.51276522e-01 7.35923085e-01] [4.43743333e-01 2.51276522e-01 2.64076915e-01] [5.62566666e-02 7.51276522e-01 7.35923085e-01] [9.43743333e-01 7.51276522e-01 2.64076915e-01] [4.43743333e-01 7.48723478e-01 2.64076915e-01] [5.56256667e-01 7.48723478e-01 7.35923085e-01] [9.43743333e-01 2.48723478e-01 2.64076915e-01] [5.62566666e-02 2.48723478e-01 7.35923085e-01] [3.77291544e-01 3.13404341e-01 4.22100814e-01] [6.22708456e-01 3.13404341e-01 5.77899186e-01] [8.77291544e-01 8.13404341e-01 4.22100814e-01] [1.22708456e-01 8.13404341e-01 5.77899186e-01] [6.22708456e-01 6.86595659e-01 5.77899186e-01] [3.77291544e-01 6.86595659e-01 4.22100814e-01] [1.22708456e-01 1.86595659e-01 5.77899186e-01] [8.77291544e-01 1.86595659e-01 4.22100814e-01] [4.28341072e-01 3.10979242e-01 6.20105819e-01] [5.71658928e-01 3.10979242e-01 3.79894181e-01] [9.28341072e-01 8.10979242e-01 6.20105819e-01] [7.16589279e-02 8.10979242e-01 3.79894181e-01] [5.71658928e-01 6.89020758e-01 3.79894181e-01] [4.28341072e-01 6.89020758e-01 6.20105819e-01] [7.16589279e-02 1.89020758e-01 3.79894181e-01] [9.28341072e-01 1.89020758e-01 6.20105819e-01] [2.47677592e-01 1.85861509e-01 3.78370170e-01] [7.52322408e-01 1.85861509e-01 6.21629830e-01] [7.47677592e-01 6.85861509e-01 3.78370170e-01] [2.52322408e-01 6.85861509e-01 6.21629830e-01] [7.52322408e-01 8.14138491e-01 6.21629830e-01] [2.47677592e-01 8.14138491e-01 3.78370170e-01] [2.52322408e-01 3.14138491e-01 6.21629830e-01] [7.47677592e-01 3.14138491e-01 3.78370170e-01] [6.14017689e-01 1.87878999e-01 6.68946607e-01] [3.85982311e-01 1.87878999e-01 3.31053393e-01] [1.14017689e-01 6.87878999e-01 6.68946607e-01] [8.85982311e-01 6.87878999e-01 3.31053393e-01] [3.85982311e-01 8.12121001e-01 3.31053393e-01] [6.14017689e-01 8.12121001e-01 6.68946607e-01] [8.85982311e-01 3.12121001e-01 3.31053393e-01] [1.14017689e-01 3.12121001e-01 6.68946607e-01] [6.70584976e-01 3.11553288e-01 8.20906042e-01] [3.29415024e-01 3.11553288e-01 1.79093958e-01] [1.70584976e-01 8.11553288e-01 8.20906042e-01] [8.29415024e-01 8.11553288e-01 1.79093958e-01] [3.29415024e-01 6.88446712e-01 1.79093958e-01] [6.70584976e-01 6.88446712e-01 8.20906042e-01] [8.29415024e-01 1.88446712e-01 1.79093958e-01] [1.70584976e-01 1.88446712e-01 8.20906042e-01] [4.22207834e-01 8.13424177e-01 7.13209305e-01] [5.77792166e-01 8.13424177e-01 2.86790695e-01] [9.22207834e-01 3.13424177e-01 7.13209305e-01] [7.77921656e-02 3.13424177e-01 2.86790695e-01] [5.77792166e-01 1.86575823e-01 2.86790695e-01] [4.22207834e-01 1.86575823e-01 7.13209305e-01] [7.77921656e-02 6.86575823e-01 2.86790695e-01] [9.22207834e-01 6.86575823e-01 7.13209305e-01] [8.39343023e-01 1.87474304e-01 4.78186620e-02] [1.60656977e-01 1.87474304e-01 9.52181338e-01] [3.39343023e-01 6.87474304e-01 4.78186620e-02] [6.60656977e-01 6.87474304e-01 9.52181338e-01] [1.60656977e-01 8.12525696e-01 9.52181338e-01] [8.39343023e-01 8.12525696e-01 4.78186620e-02] [6.60656977e-01 3.12525696e-01 9.52181338e-01] [3.39343023e-01 3.12525696e-01 4.78186620e-02]] cellpar = Cell([[30.02559051161105, -7.06982936417289e-18, 0.4772923883759842], [-2.095097896354072e-18, 8.06378531613703, -1.7102234345834433e-17], [-26.44897698489985, -1.8701401993871346e-17, 10.94366230276001]]) forces = [[ 6.82365929e-29 6.36120498e-30 -7.87999274e-30] [ 8.26370412e-49 -3.18060249e-30 6.74564203e-48] [-4.73720290e-29 -6.36120498e-30 -7.53034611e-31] [ 7.38794941e-29 -3.70612529e-47 1.01390966e-29] [ 4.21304439e-09 -5.51512534e-27 2.12886858e-09] [-4.21304439e-09 5.51512534e-27 -2.12886858e-09] [ 4.21304439e-09 -5.51512534e-27 2.12886858e-09] [-4.21304439e-09 5.51512534e-27 -2.12886858e-09] [-2.81826306e-09 2.27352045e-27 -7.78698599e-10] [ 2.81826306e-09 -2.27352045e-27 7.78698599e-10] [-2.81826306e-09 2.27352045e-27 -7.78698599e-10] [ 2.81826306e-09 -2.27352045e-27 7.78698599e-10] [ 1.83486494e-09 1.10296162e-26 -5.19570950e-09] [-1.83486494e-09 -1.10296162e-26 5.19570950e-09] [ 1.83486494e-09 1.10296162e-26 -5.19570950e-09] [-1.83486494e-09 -1.10296162e-26 5.19570950e-09] [ 5.15763025e-09 -1.11478089e-26 4.61019477e-09] [-5.15763025e-09 1.11478089e-26 -4.61019477e-09] [ 5.15763025e-09 -1.11478089e-26 4.61019477e-09] [-5.15763025e-09 1.11478089e-26 -4.61019477e-09] [ 1.20889341e-09 4.14106181e-27 -1.99827387e-09] [-1.20889341e-09 -4.14078848e-27 1.99827387e-09] [ 1.20889341e-09 4.14106181e-27 -1.99827387e-09] [-1.20889341e-09 -4.14106181e-27 1.99827387e-09] [-3.03955521e-09 1.44137495e-26 -6.29267395e-09] [ 3.03955521e-09 -1.44133520e-26 6.29267395e-09] [-3.03955521e-09 1.44137495e-26 -6.29267395e-09] [ 3.03955521e-09 -1.44137495e-26 6.29267395e-09] [ 9.09374710e-09 -4.10104121e-27 1.03795677e-09] [-9.09374710e-09 4.10104121e-27 -1.03795677e-09] [ 9.09374710e-09 -4.09945091e-27 1.03795677e-09] [-9.09374710e-09 4.09984849e-27 -1.03795677e-09] [-1.10997623e-09 -3.97749372e-09 1.84402012e-11] [ 1.10997623e-09 -3.97749372e-09 -1.84402012e-11] [-1.10997623e-09 -3.97749372e-09 1.84402012e-11] [ 1.10997623e-09 -3.97749372e-09 -1.84402012e-11] [ 1.10997623e-09 3.97749372e-09 -1.84402012e-11] [-1.10997623e-09 3.97749372e-09 1.84402012e-11] [ 1.10997623e-09 3.97749372e-09 -1.84402012e-11] [-1.10997623e-09 3.97749372e-09 1.84402012e-11] [ 6.04078354e-10 -1.46912523e-09 -4.03436385e-10] [-6.04078354e-10 -1.46912523e-09 4.03436385e-10] [ 6.04078354e-10 -1.46912523e-09 -4.03436385e-10] [-6.04078354e-10 -1.46912523e-09 4.03436385e-10] [-6.04078354e-10 1.46912523e-09 4.03436385e-10] [ 6.04078354e-10 1.46912523e-09 -4.03436385e-10] [-6.04078354e-10 1.46912523e-09 4.03436385e-10] [ 6.04078354e-10 1.46912523e-09 -4.03436385e-10] [-1.74168186e-09 1.03521854e-09 1.53044108e-10] [ 1.74168186e-09 1.03521854e-09 -1.53044108e-10] [-1.74168186e-09 1.03521854e-09 1.53044108e-10] [ 1.74168186e-09 1.03521854e-09 -1.53044108e-10] [ 1.74168186e-09 -1.03521854e-09 -1.53044108e-10] [-1.74168186e-09 -1.03521854e-09 1.53044108e-10] [ 1.74168186e-09 -1.03521854e-09 -1.53044108e-10] [-1.74168186e-09 -1.03521854e-09 1.53044108e-10] [-1.63641027e-09 -4.03012095e-10 -4.41143721e-09] [ 1.63641027e-09 -4.03012095e-10 4.41143721e-09] [-1.63641027e-09 -4.03012095e-10 -4.41143721e-09] [ 1.63641027e-09 -4.03012095e-10 4.41143721e-09] [ 1.63641027e-09 4.03012095e-10 4.41143721e-09] [-1.63641027e-09 4.03012095e-10 -4.41143721e-09] [ 1.63641027e-09 4.03012095e-10 4.41143721e-09] [-1.63641027e-09 4.03012095e-10 -4.41143721e-09] [-4.64214958e-09 3.14395700e-09 2.70167649e-09] [ 4.64214958e-09 3.14395700e-09 -2.70167649e-09] [-4.64214958e-09 3.14395700e-09 2.70167649e-09] [ 4.64214958e-09 3.14395700e-09 -2.70167649e-09] [ 4.64214958e-09 -3.14395700e-09 -2.70167649e-09] [-4.64214958e-09 -3.14395700e-09 2.70167649e-09] [ 4.64214958e-09 -3.14395700e-09 -2.70167649e-09] [-4.64214958e-09 -3.14395700e-09 2.70167649e-09] [ 1.85061964e-09 4.21433504e-09 -2.46979173e-09] [-1.85061964e-09 4.21433504e-09 2.46979173e-09] [ 1.85061964e-09 4.21433504e-09 -2.46979173e-09] [-1.85061964e-09 4.21433504e-09 2.46979173e-09] [-1.85061964e-09 -4.21433504e-09 2.46979173e-09] [ 1.85061964e-09 -4.21433504e-09 -2.46979173e-09] [-1.85061964e-09 -4.21433504e-09 2.46979173e-09] [ 1.85061964e-09 -4.21433504e-09 -2.46979173e-09] [-6.56208877e-10 3.10496623e-09 -5.43503115e-10] [ 6.56208877e-10 3.10496623e-09 5.43503115e-10] [-6.56208877e-10 3.10496623e-09 -5.43503115e-10] [ 6.56208877e-10 3.10496623e-09 5.43503115e-10] [ 6.56208877e-10 -3.10496623e-09 5.43503115e-10] [-6.56208877e-10 -3.10496623e-09 -5.43503115e-10] [ 6.56208877e-10 -3.10496623e-09 5.43503115e-10] [-6.56208877e-10 -3.10496623e-09 -5.43503115e-10] [ 5.50468174e-10 -3.17068631e-09 1.63909940e-09] [-5.50468174e-10 -3.17068631e-09 -1.63909940e-09] [ 5.50468174e-10 -3.17068631e-09 1.63909940e-09] [-5.50468174e-10 -3.17068631e-09 -1.63909940e-09] [-5.50468174e-10 3.17068631e-09 -1.63909940e-09] [ 5.50468174e-10 3.17068631e-09 1.63909940e-09] [-5.50468174e-10 3.17068631e-09 -1.63909940e-09] [ 5.50468174e-10 3.17068631e-09 1.63909940e-09] [ 5.01457068e-10 -4.29460013e-10 -2.19288223e-09] [-5.01457068e-10 -4.29460013e-10 2.19288223e-09] [ 5.01457068e-10 -4.29460013e-10 -2.19288223e-09] [-5.01457068e-10 -4.29460013e-10 2.19288223e-09] [-5.01457068e-10 4.29460013e-10 2.19288223e-09] [ 5.01457068e-10 4.29460013e-10 -2.19288223e-09] [-5.01457068e-10 4.29460013e-10 2.19288223e-09] [ 5.01457068e-10 4.29460013e-10 -2.19288223e-09] [-1.34097773e-09 -1.82634105e-09 -1.73452310e-10] [ 1.34097773e-09 -1.82634105e-09 1.73452310e-10] [-1.34097773e-09 -1.82634105e-09 -1.73452310e-10] [ 1.34097773e-09 -1.82634105e-09 1.73452310e-10] [ 1.34097773e-09 1.82634105e-09 1.73452310e-10] [-1.34097773e-09 1.82634105e-09 -1.73452310e-10] [ 1.34097773e-09 1.82634105e-09 1.73452310e-10] [-1.34097773e-09 1.82634105e-09 -1.73452310e-10] [ 1.36999739e-09 7.95195608e-10 -1.03368137e-09] [-1.36999739e-09 7.95195608e-10 1.03368137e-09] [ 1.36999739e-09 7.95195608e-10 -1.03368137e-09] [-1.36999739e-09 7.95195608e-10 1.03368137e-09] [-1.36999739e-09 -7.95195608e-10 1.03368137e-09] [ 1.36999739e-09 -7.95195608e-10 -1.03368137e-09] [-1.36999739e-09 -7.95195608e-10 1.03368137e-09] [ 1.36999739e-09 -7.95195608e-10 -1.03368137e-09] [ 2.55980523e-10 -3.26333531e-11 -6.25360482e-10] [-2.55980523e-10 -3.26333531e-11 6.25360482e-10] [ 2.55980523e-10 -3.26333531e-11 -6.25360482e-10] [-2.55980523e-10 -3.26333531e-11 6.25360482e-10] [-2.55980523e-10 3.26333531e-11 6.25360482e-10] [ 2.55980523e-10 3.26333531e-11 -6.25360482e-10] [-2.55980523e-10 3.26333531e-11 6.25360482e-10] [ 2.55980523e-10 3.26333531e-11 -6.25360482e-10] [-7.02858863e-10 -1.28504954e-09 8.74034952e-10] [ 7.02858863e-10 -1.28504954e-09 -8.74034952e-10] [-7.02858863e-10 -1.28504954e-09 8.74034952e-10] [ 7.02858863e-10 -1.28504954e-09 -8.74034952e-10] [ 7.02858863e-10 1.28504954e-09 -8.74034952e-10] [-7.02858863e-10 1.28504954e-09 8.74034952e-10] [ 7.02858863e-10 1.28504954e-09 -8.74034952e-10] [-7.02858863e-10 1.28504954e-09 8.74034952e-10] [-6.23063783e-10 3.20020408e-09 1.71683880e-09] [ 6.23063783e-10 3.20020408e-09 -1.71683880e-09] [-6.23063783e-10 3.20020408e-09 1.71683880e-09] [ 6.23063783e-10 3.20020408e-09 -1.71683880e-09] [ 6.23063783e-10 -3.20020408e-09 -1.71683880e-09] [-6.23063783e-10 -3.20020408e-09 1.71683880e-09] [ 6.23063783e-10 -3.20020408e-09 -1.71683880e-09] [-6.23063783e-10 -3.20020408e-09 1.71683880e-09] [-4.72262372e-12 5.65201128e-10 -1.74140817e-09] [ 4.72262372e-12 5.65201128e-10 1.74140817e-09] [-4.72262372e-12 5.65201128e-10 -1.74140817e-09] [ 4.72262372e-12 5.65201128e-10 1.74140817e-09] [ 4.72262372e-12 -5.65201128e-10 1.74140817e-09] [-4.72262372e-12 -5.65201128e-10 -1.74140817e-09] [ 4.72262372e-12 -5.65201128e-10 1.74140817e-09] [-4.72262372e-12 -5.65201128e-10 -1.74140817e-09] [ 4.34847729e-10 -6.72731086e-10 -9.28472581e-10] [-4.34847729e-10 -6.72731086e-10 9.28472581e-10] [ 4.34847729e-10 -6.72731086e-10 -9.28472581e-10] [-4.34847729e-10 -6.72731086e-10 9.28472581e-10] [-4.34847729e-10 6.72731086e-10 9.28472581e-10] [ 4.34847729e-10 6.72731086e-10 -9.28472581e-10] [-4.34847729e-10 6.72731086e-10 9.28472581e-10] [ 4.34847729e-10 6.72731086e-10 -9.28472581e-10] [ 1.19454760e-09 4.24215300e-10 -3.38526296e-09] [-1.19454760e-09 4.24215300e-10 3.38526296e-09] [ 1.19454760e-09 4.24215300e-10 -3.38526296e-09] [-1.19454760e-09 4.24215300e-10 3.38526296e-09] [-1.19454760e-09 -4.24215300e-10 3.38526296e-09] [ 1.19454760e-09 -4.24215300e-10 -3.38526296e-09] [-1.19454760e-09 -4.24215300e-10 3.38526296e-09] [ 1.19454760e-09 -4.24215300e-10 -3.38526296e-09]] stress = [ 1.85127133e-11 6.73249209e-11 5.02024930e-11 -2.82739533e-30 -1.45112333e-12 3.91762847e-30] energy per atom = -9.031099155296284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0