element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP48_2_16i_8i 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', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['11.5556', '1.0100471', '0.64779847', '94.7244', '96.1759', '104.8537', '0.2302782', '0.36309291', '0.6700198', '0.52324768', '0.8655251', '0.085398183', '0.33354903', '0.68000774', '0.98111034', '0.13550887', '0.50528052', '0.87345977', '0.4315926', '0.81191551', '0.73722872', '0.35052423', '0.99177024', '0.62800274', '0.43583482', '0.85677762', '0.39749246', '0.0022988848', '0.64642472', '0.39519241', '0.17625136', '0.61636861', '0.20774782', '0.1669894', '0.54043127', '0.53053792', '0.22514745', '0.77227391', '0.50809308', '0.44780501', '0.32399935', '0.099067138', '0.30569484', '0.46824307', '0.1067649', '0.37179974', '0.22309719', '0.64225231', '0.46944382', '0.45741311', '0.73041102', '0.36377215', '0.37555261', '0.40011857', '0.35914711', '0.35493254', '0.61093966', '0.41272567', '0.42822776', '0.220992', '0.1430274', '0.64362856', '0.40934169', '0.36088974', '0.85775673', '0.56909106', '0.13233655', '0.44103851', '0.67012566', '0.23826391', '0.56761513', '0.044453926', '0.45906973', '0.75813811', '0.92507165', '0.55924048', '0.87649429', '0.3040832'] Parameter values for parameter set 1: ['12.9502', '1.0102778', '0.77893006', '95.6635', '91.6087', '93.7024', '0.67012327', '0.65713654', '0.30714441', '0.50671282', '0.61346361', '0.46474692', '0.68169048', '0.72688311', '0.5683165', '0.51670171', '0.78639921', '0.40762228', '0.80702925', '0.39073987', '0.53594919', '0.83020349', '0.53007449', '0.21088441', '0.69265792', '0.53887707', '0.6453774', '0.81969463', '0.609153', '0.46368207', '0.85190531', '0.66533148', '0.72348044', '0.98501958', '0.39862548', '0.1178895', '0.65807885', '0.34287314', '0.69267817', '0.64892252', '0.27313914', '0.43150327', '0.68119203', '0.46109964', '0.35423308', '0.99409091', '0.46191774', '0.34829234', '0.83895696', '0.46986791', '0.78874082', '0.82037576', '0.33452775', '0.27611619', '0.73905597', '0.35981234', '0.39569441', '0.57891962', '0.30108702', '0.56375739', '0.76200942', '0.64009065', '0.60399899', '0.75026516', '0.56679297', '0.32780453', '0.91985377', '0.56954305', '0.76558379', '0.89904969', '0.43032866', '0.23428632', '0.60215708', '0.69892438', '0.43614946', '0.74909919', '0.43313858', '0.67184721'] Parameter values for parameter set 2: ['12.9514', '0.395741', '1.1562071', '89.4741', '103.3817', '79.2603', '0.12459215', '0.58806375', '0.68974659', '0.57074937', '0.39214051', '0.10965987', '0.47432287', '0.086578283', '0.87989478', '0.38170847', '0.29657047', '0.012583544', '0.37103748', '0.30885928', '0.51659739', '0.31865919', '0.33846826', '0.67750503', '0.26840064', '0.34944242', '0.83960805', '0.41719356', '0.3096901', '0.19368011', '0.46315745', '0.92912483', '0.64640428', '0.48668258', '0.59405763', '0.33572171', '0.33085951', '0.32421062', '0.33549624', '0.82215924', '0.44317548', '0.58360276', '0.23132806', '0.032543347', '0.42048888', '0.13630899', '0.88211141', '0.5456306', '0.82560333', '0.93674006', '0.28756637', '0.97472742', '0.014821674', '0.62885935', '0.10201402', '0.88791397', '0.64333348', '0.44333928', '0.32266171', '0.3052051', '0.221456', '0.33481939', '0.7292072', '0.27756903', '0.30654768', '0.42286871', '0.41639431', '0.24609723', '0.62664956', '0.38840641', '0.33295316', '0.90575088', '0.47360698', '0.23036269', '0.10928035', '0.14238948', '0.86589346', '0.43862098'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2302782 0.36309291 0.6700198 ] [0.52324768 0.8655251 0.08539818] [0.33354903 0.68000774 0.98111034] [0.13550887 0.50528052 0.87345977] [0.4315926 0.81191551 0.73722872] [0.35052423 0.99177024 0.62800274] [0.43583482 0.85677762 0.39749246] [0.00229888 0.64642472 0.39519241] [0.17625136 0.61636861 0.20774782] [0.1669894 0.54043127 0.53053792] [0.22514745 0.77227391 0.50809308] [0.44780501 0.32399935 0.09906714] [0.30569484 0.46824307 0.1067649 ] [0.37179974 0.22309719 0.64225231] [0.46944382 0.45741311 0.73041102] [0.36377215 0.37555261 0.40011857] [0.35914711 0.35493254 0.61093966] [0.41272567 0.42822776 0.220992 ] [0.1430274 0.64362856 0.40934169] [0.36088974 0.85775673 0.56909106] [0.13233655 0.44103851 0.67012566] [0.23826391 0.56761513 0.04445393] [0.45906973 0.75813811 0.92507165] [0.55924048 0.87649429 0.3040832 ]] spacegroup = 2 cell = [[11.5556, 0, 0], [-2.9920612213028, 11.281673215351, 0], [-0.80532045455937, -0.85144168270497, 7.3933896499793]] ========================================= Step Time Energy fmax BFGS: 0 01:31:36 -314.593671 10.278654 BFGS: 1 01:31:37 -314.526347 11.807334 BFGS: 2 01:31:37 -314.206761 9.139462 BFGS: 3 01:31:38 -313.837865 13.805669 BFGS: 4 01:31:38 -314.044590 15.520881 BFGS: 5 01:31:39 -313.952301 16.694904 BFGS: 6 01:31:40 -314.438626 3.323518 BFGS: 7 01:31:41 -314.112978 18.394420 BFGS: 8 01:31:42 -313.975703 24.969836 BFGS: 9 01:31:42 -314.661019 3.675792 BFGS: 10 01:31:43 -315.360271 1.405397 BFGS: 11 01:31:44 -315.514523 1.316406 BFGS: 12 01:31:45 -315.629292 1.650005 BFGS: 13 01:31:45 -315.724034 1.790118 BFGS: 14 01:31:46 -315.248993 12.471173 BFGS: 15 01:31:47 -315.813649 1.732277 BFGS: 16 01:31:48 -315.854348 1.669926 BFGS: 17 01:31:48 -315.919725 2.774968 BFGS: 18 01:31:49 -315.937101 2.198651 BFGS: 19 01:31:50 -315.967445 0.680978 BFGS: 20 01:31:50 -316.002966 1.491525 BFGS: 21 01:31:51 -316.023942 3.035121 BFGS: 22 01:31:51 -316.055633 1.029504 BFGS: 23 01:31:52 -316.080802 0.515947 BFGS: 24 01:31:53 -316.106541 1.016040 BFGS: 25 01:31:53 -316.140680 2.299289 BFGS: 26 01:31:54 -316.189898 1.628993 BFGS: 27 01:31:55 -316.234895 1.391901 BFGS: 28 01:31:56 -316.265896 0.963828 BFGS: 29 01:31:58 -316.303258 0.885545 BFGS: 30 01:31:58 -316.333134 0.829614 BFGS: 31 01:31:59 -316.354570 0.568058 BFGS: 32 01:32:00 -316.373626 0.624244 BFGS: 33 01:32:01 -316.389324 0.896826 BFGS: 34 01:32:03 -316.413771 0.958427 BFGS: 35 01:32:04 -316.435116 0.725975 BFGS: 36 01:32:05 -316.458092 0.379655 BFGS: 37 01:32:06 -316.478221 0.469930 BFGS: 38 01:32:07 -316.501588 0.449180 BFGS: 39 01:32:08 -316.519753 0.514363 BFGS: 40 01:32:08 -316.538024 0.519021 BFGS: 41 01:32:09 -316.554386 0.236762 BFGS: 42 01:32:10 -316.569239 0.235168 BFGS: 43 01:32:10 -316.582377 0.270681 BFGS: 44 01:32:11 -316.592637 0.364186 BFGS: 45 01:32:11 -316.601038 0.406369 BFGS: 46 01:32:12 -316.607880 0.582779 BFGS: 47 01:32:12 -316.605723 1.484300 BFGS: 48 01:32:13 -316.620157 0.270524 BFGS: 49 01:32:13 -316.625346 0.144618 BFGS: 50 01:32:14 -316.636168 0.305312 BFGS: 51 01:32:15 -316.644020 0.336346 BFGS: 52 01:32:15 -316.652090 0.548591 BFGS: 53 01:32:16 -316.662225 0.730394 BFGS: 54 01:32:18 -316.675926 0.716659 BFGS: 55 01:32:19 -316.690436 0.613928 BFGS: 56 01:32:19 -316.704970 0.436375 BFGS: 57 01:32:20 -316.717242 0.263444 BFGS: 58 01:32:21 -316.727539 0.217169 BFGS: 59 01:32:21 -316.738476 0.378384 BFGS: 60 01:32:21 -316.752416 0.916612 BFGS: 61 01:32:22 -316.699862 7.213323 BFGS: 62 01:32:23 -316.559503 12.654254 BFGS: 63 01:32:23 -316.638479 1.369107 BFGS: 64 01:32:24 -316.681145 1.812658 BFGS: 65 01:32:25 -316.710126 1.048992 BFGS: 66 01:32:26 -316.724931 4.685328 BFGS: 67 01:32:27 -316.765677 1.015052 BFGS: 68 01:32:28 -316.463275 22.339853 BFGS: 69 01:32:28 -316.779813 1.097989 BFGS: 70 01:32:29 -316.786899 1.081128 BFGS: 71 01:32:30 -316.795804 0.978133 BFGS: 72 01:32:30 -316.786575 3.684570 BFGS: 73 01:32:31 -316.806762 0.441424 BFGS: 74 01:32:32 -316.809191 0.198497 BFGS: 75 01:32:32 -316.811127 1.180443 BFGS: 76 01:32:33 -316.813816 1.011013 BFGS: 77 01:32:33 -316.821722 0.242096 BFGS: 78 01:32:34 -316.822658 0.242460 BFGS: 79 01:32:34 -316.825224 0.480653 BFGS: 80 01:32:35 -316.828650 0.567634 BFGS: 81 01:32:36 -316.833224 0.489705 BFGS: 82 01:32:36 -316.837659 0.215727 BFGS: 83 01:32:37 -316.842375 0.309106 BFGS: 84 01:32:38 -316.846862 0.525831 BFGS: 85 01:32:39 -316.851001 0.479582 BFGS: 86 01:32:39 -316.853292 0.439920 BFGS: 87 01:32:40 -316.854705 0.418234 BFGS: 88 01:32:41 -316.856755 0.408779 BFGS: 89 01:32:41 -316.859136 0.313633 BFGS: 90 01:32:42 -316.862743 0.377378 BFGS: 91 01:32:42 -316.867409 0.373036 BFGS: 92 01:32:43 -316.874829 0.295778 BFGS: 93 01:32:44 -316.879263 0.309496 BFGS: 94 01:32:45 -316.884105 0.341555 BFGS: 95 01:32:46 -316.886889 0.420650 BFGS: 96 01:32:47 -316.889339 0.456698 BFGS: 97 01:32:48 -316.891012 0.435307 BFGS: 98 01:32:48 -316.893000 0.220431 BFGS: 99 01:32:49 -316.895172 0.212553 BFGS: 100 01:32:50 -316.898383 0.401309 BFGS: 101 01:32:52 -316.900956 0.190719 BFGS: 102 01:32:52 -316.904438 0.327414 BFGS: 103 01:32:54 -316.906552 0.149696 BFGS: 104 01:32:55 -316.907467 0.116251 BFGS: 105 01:32:56 -316.908410 0.215447 BFGS: 106 01:32:57 -316.909092 0.183478 BFGS: 107 01:32:58 -316.910217 0.113739 BFGS: 108 01:32:59 -316.911402 0.097210 BFGS: 109 01:33:00 -316.912626 0.095794 BFGS: 110 01:33:00 -316.914177 0.149910 BFGS: 111 01:33:01 -316.914880 0.102887 BFGS: 112 01:33:02 -316.915906 0.076412 BFGS: 113 01:33:03 -316.915940 0.214130 BFGS: 114 01:33:03 -316.916611 0.124926 BFGS: 115 01:33:04 -316.917047 0.040060 BFGS: 116 01:33:04 -316.916825 0.048014 BFGS: 117 01:33:05 -316.916728 0.051199 BFGS: 118 01:33:05 -316.916453 0.059797 BFGS: 119 01:33:06 -316.916526 0.047764 BFGS: 120 01:33:06 -316.916760 0.050980 BFGS: 121 01:33:07 -316.917285 0.052229 BFGS: 122 01:33:08 -316.917982 0.065589 BFGS: 123 01:33:08 -316.918916 0.107091 BFGS: 124 01:33:09 -316.920910 0.164270 BFGS: 125 01:33:09 -316.920557 0.091986 BFGS: 126 01:33:10 -316.920576 0.057107 BFGS: 127 01:33:11 -316.920782 0.035304 BFGS: 128 01:33:11 -316.921130 0.053473 BFGS: 129 01:33:12 -316.921439 0.043104 BFGS: 130 01:33:12 -316.921657 0.021546 BFGS: 131 01:33:13 -316.921698 0.020699 BFGS: 132 01:33:14 -316.921695 0.019844 BFGS: 133 01:33:14 -316.921644 0.023007 BFGS: 134 01:33:15 -316.921628 0.014629 BFGS: 135 01:33:15 -316.921634 0.013945 BFGS: 136 01:33:16 -316.921662 0.015165 BFGS: 137 01:33:17 -316.921689 0.014936 BFGS: 138 01:33:17 -316.921711 0.014504 BFGS: 139 01:33:18 -316.921728 0.016754 BFGS: 140 01:33:18 -316.921742 0.016084 BFGS: 141 01:33:19 -316.921776 0.013231 BFGS: 142 01:33:19 -316.921826 0.014745 BFGS: 143 01:33:20 -316.921898 0.018733 BFGS: 144 01:33:21 -316.921971 0.019521 BFGS: 145 01:33:21 -316.922017 0.014570 BFGS: 146 01:33:22 -316.922023 0.007995 BFGS: 147 01:33:22 -316.922015 0.011084 BFGS: 148 01:33:23 -316.922014 0.018491 BFGS: 149 01:33:23 -316.922038 0.022329 BFGS: 150 01:33:24 -316.922101 0.018689 BFGS: 151 01:33:24 -316.922193 0.009735 BFGS: 152 01:33:25 -316.922287 0.012834 BFGS: 153 01:33:26 -316.922365 0.022572 BFGS: 154 01:33:26 -316.922400 0.026618 BFGS: 155 01:33:27 -316.922385 0.018972 BFGS: 156 01:33:27 -316.922365 0.006660 BFGS: 157 01:33:28 -316.922382 0.007639 BFGS: 158 01:33:28 -316.922458 0.015112 BFGS: 159 01:33:29 -316.922604 0.016387 BFGS: 160 01:33:29 -316.922758 0.010052 BFGS: 161 01:33:30 -316.922835 0.005768 BFGS: 162 01:33:31 -316.922840 0.006850 BFGS: 163 01:33:31 -316.922799 0.007741 BFGS: 164 01:33:32 -316.922726 0.006379 BFGS: 165 01:33:32 -316.922650 0.004695 BFGS: 166 01:33:33 -316.922593 0.004812 BFGS: 167 01:33:33 -316.922566 0.007732 BFGS: 168 01:33:34 -316.922576 0.008748 BFGS: 169 01:33:34 -316.922616 0.008474 BFGS: 170 01:33:35 -316.922654 0.006314 BFGS: 171 01:33:35 -316.922668 0.005730 BFGS: 172 01:33:36 -316.922657 0.003316 BFGS: 173 01:33:37 -316.922635 0.003214 BFGS: 174 01:33:38 -316.922619 0.004845 BFGS: 175 01:33:40 -316.922626 0.006652 BFGS: 176 01:33:41 -316.922665 0.006327 BFGS: 177 01:33:41 -316.922738 0.004065 BFGS: 178 01:33:42 -316.922830 0.003339 BFGS: 179 01:33:43 -316.922922 0.006246 BFGS: 180 01:33:44 -316.922993 0.008496 BFGS: 181 01:33:44 -316.923024 0.007136 BFGS: 182 01:33:44 -316.923016 0.005005 BFGS: 183 01:33:45 -316.922993 0.003673 BFGS: 184 01:33:45 -316.922978 0.005383 BFGS: 185 01:33:46 -316.922980 0.005858 BFGS: 186 01:33:47 -316.923000 0.004636 BFGS: 187 01:33:47 -316.923023 0.003818 BFGS: 188 01:33:48 -316.923037 0.004666 BFGS: 189 01:33:49 -316.923030 0.007436 BFGS: 190 01:33:50 -316.922989 0.007291 BFGS: 191 01:33:51 -316.922928 0.004028 BFGS: 192 01:33:52 -316.922881 0.002334 BFGS: 193 01:33:53 -316.922858 0.002935 BFGS: 194 01:33:54 -316.922849 0.003215 BFGS: 195 01:33:55 -316.922848 0.003151 BFGS: 196 01:33:56 -316.922849 0.002656 BFGS: 197 01:33:57 -316.922847 0.002818 BFGS: 198 01:33:58 -316.922840 0.003821 BFGS: 199 01:33:58 -316.922830 0.003534 BFGS: 200 01:33:59 -316.922822 0.004128 BFGS: 201 01:34:00 -316.922823 0.002906 BFGS: 202 01:34:01 -316.922835 0.001950 BFGS: 203 01:34:02 -316.922851 0.001915 BFGS: 204 01:34:03 -316.922863 0.002553 BFGS: 205 01:34:04 -316.922869 0.002158 BFGS: 206 01:34:05 -316.922869 0.001926 BFGS: 207 01:34:05 -316.922864 0.002782 BFGS: 208 01:34:06 -316.922853 0.004255 BFGS: 209 01:34:07 -316.922838 0.006316 BFGS: 210 01:34:08 -316.922827 0.006716 BFGS: 211 01:34:09 -316.922827 0.005151 BFGS: 212 01:34:09 -316.922840 0.003145 BFGS: 213 01:34:10 -316.922862 0.003508 BFGS: 214 01:34:11 -316.922883 0.004170 BFGS: 215 01:34:12 -316.922898 0.003473 BFGS: 216 01:34:13 -316.922906 0.002355 BFGS: 217 01:34:13 -316.922907 0.002119 BFGS: 218 01:34:14 -316.922905 0.001881 BFGS: 219 01:34:15 -316.922903 0.001485 BFGS: 220 01:34:15 -316.922902 0.001229 BFGS: 221 01:34:16 -316.922902 0.001007 BFGS: 222 01:34:16 -316.922902 0.001188 BFGS: 223 01:34:17 -316.922900 0.001082 BFGS: 224 01:34:17 -316.922896 0.001020 BFGS: 225 01:34:18 -316.922890 0.001092 BFGS: 226 01:34:19 -316.922882 0.000951 BFGS: 227 01:34:19 -316.922876 0.000634 BFGS: 228 01:34:20 -316.922871 0.000542 BFGS: 229 01:34:20 -316.922865 0.000828 BFGS: 230 01:34:21 -316.922857 0.001110 BFGS: 231 01:34:21 -316.922847 0.001008 BFGS: 232 01:34:22 -316.922842 0.000820 BFGS: 233 01:34:23 -316.922841 0.000915 BFGS: 234 01:34:23 -316.922844 0.001036 BFGS: 235 01:34:24 -316.922850 0.000938 BFGS: 236 01:34:24 -316.922855 0.000735 BFGS: 237 01:34:25 -316.922858 0.000631 BFGS: 238 01:34:26 -316.922859 0.000980 BFGS: 239 01:34:26 -316.922858 0.001450 BFGS: 240 01:34:27 -316.922855 0.001827 BFGS: 241 01:34:28 -316.922850 0.001680 BFGS: 242 01:34:28 -316.922846 0.000924 BFGS: 243 01:34:29 -316.922848 0.000607 BFGS: 244 01:34:29 -316.922853 0.000885 BFGS: 245 01:34:30 -316.922863 0.001206 BFGS: 246 01:34:31 -316.922876 0.001213 BFGS: 247 01:34:31 -316.922885 0.000756 BFGS: 248 01:34:32 -316.922889 0.000596 BFGS: 249 01:34:32 -316.922889 0.000623 BFGS: 250 01:34:33 -316.922888 0.001011 BFGS: 251 01:34:33 -316.922885 0.001080 BFGS: 252 01:34:34 -316.922883 0.000712 BFGS: 253 01:34:35 -316.922883 0.000419 BFGS: 254 01:34:35 -316.922883 0.000428 BFGS: 255 01:34:36 -316.922882 0.000475 BFGS: 256 01:34:38 -316.922881 0.000430 BFGS: 257 01:34:39 -316.922880 0.000446 BFGS: 258 01:34:40 -316.922879 0.000485 BFGS: 259 01:34:41 -316.922879 0.000514 BFGS: 260 01:34:42 -316.922878 0.000532 BFGS: 261 01:34:43 -316.922878 0.000524 BFGS: 262 01:34:44 -316.922878 0.000488 BFGS: 263 01:34:45 -316.922878 0.000469 BFGS: 264 01:34:46 -316.922878 0.000471 BFGS: 265 01:34:47 -316.922878 0.000462 BFGS: 266 01:34:48 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1624 01:51:08 -316.922859 0.000000 BFGS: 1625 01:51:08 -316.922859 0.000000 BFGS: 1626 01:51:09 -316.922859 0.000000 BFGS: 1627 01:51:10 -316.922859 0.000001 BFGS: 1628 01:51:10 -316.922859 0.000000 BFGS: 1629 01:51:11 -316.922859 0.000000 BFGS: 1630 01:51:11 -316.922859 0.000000 BFGS: 1631 01:51:12 -316.922859 0.000000 BFGS: 1632 01:51:12 -316.922859 0.000000 BFGS: 1633 01:51:13 -316.922859 0.000000 BFGS: 1634 01:51:13 -316.922859 0.000000 BFGS: 1635 01:51:14 -316.922859 0.000000 BFGS: 1636 01:51:14 -316.922859 0.000000 BFGS: 1637 01:51:15 -316.922859 0.000000 BFGS: 1638 01:51:16 -316.922859 0.000000 BFGS: 1639 01:51:16 -316.922859 0.000000 BFGS: 1640 01:51:17 -316.922859 0.000000 BFGS: 1641 01:51:17 -316.922859 0.000000 BFGS: 1642 01:51:18 -316.922859 0.000000 BFGS: 1643 01:51:18 -316.922859 0.000000 BFGS: 1644 01:51:19 -316.922859 0.000000 BFGS: 1645 01:51:19 -316.922859 0.000000 BFGS: 1646 01:51:20 -316.922859 0.000000 BFGS: 1647 01:51:20 -316.922859 0.000000 BFGS: 1648 01:51:21 -316.922859 0.000000 BFGS: 1649 01:51:21 -316.922859 0.000000 BFGS: 1650 01:51:22 -316.922859 0.000000 BFGS: 1651 01:51:22 -316.922859 0.000000 BFGS: 1652 01:51:23 -316.922859 0.000001 BFGS: 1653 01:51:24 -316.922859 0.000000 BFGS: 1654 01:51:24 -316.922859 0.000000 BFGS: 1655 01:51:25 -316.922859 0.000000 BFGS: 1656 01:51:25 -316.922859 0.000000 BFGS: 1657 01:51:26 -316.922859 0.000000 BFGS: 1658 01:51:26 -316.922859 0.000000 BFGS: 1659 01:51:27 -316.922859 0.000000 BFGS: 1660 01:51:28 -316.922859 0.000000 BFGS: 1661 01:51:28 -316.922859 0.000000 BFGS: 1662 01:51:29 -316.922859 0.000000 BFGS: 1663 01:51:30 -316.922859 0.000000 BFGS: 1664 01:51:31 -316.922859 0.000000 BFGS: 1665 01:51:32 -316.922859 0.000000 BFGS: 1666 01:51:33 -316.922859 0.000000 BFGS: 1667 01:51:34 -316.922859 0.000000 BFGS: 1668 01:51:35 -316.922859 0.000000 BFGS: 1669 01:51:36 -316.922859 0.000000 BFGS: 1670 01:51:37 -316.922859 0.000000 BFGS: 1671 01:51:38 -316.922859 0.000000 BFGS: 1672 01:51:39 -316.922859 0.000000 BFGS: 1673 01:51:39 -316.922859 0.000000 BFGS: 1674 01:51:40 -316.922859 0.000000 BFGS: 1675 01:51:41 -316.922859 0.000000 BFGS: 1676 01:51:42 -316.922859 0.000000 BFGS: 1677 01:51:44 -316.922859 0.000000 BFGS: 1678 01:51:45 -316.922859 0.000000 BFGS: 1679 01:51:46 -316.922859 0.000000 BFGS: 1680 01:51:47 -316.922859 0.000000 BFGS: 1681 01:51:48 -316.922859 0.000000 BFGS: 1682 01:51:49 -316.922859 0.000000 BFGS: 1683 01:51:50 -316.922859 0.000000 BFGS: 1684 01:51:51 -316.922859 0.000000 BFGS: 1685 01:51:52 -316.922859 0.000000 BFGS: 1686 01:51:52 -316.922859 0.000000 BFGS: 1687 01:51:53 -316.922859 0.000000 BFGS: 1688 01:51:54 -316.922859 0.000000 Minimization converged after 1688 steps. Maximum force component: 6.822086563151727e-09 eV/Angstrom Maximum stress component: 2.504641535335324e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23648665 0.35905891 0.68797641] [0.76351335 0.64094109 0.31202359] [0.50932483 0.86976617 0.0578373 ] [0.49067517 0.13023383 0.9421627 ] [0.31551491 0.6942244 0.95827621] [0.68448509 0.3057756 0.04172379] [0.13152072 0.50873089 0.87763775] [0.86847928 0.49126911 0.12236225] [0.42820731 0.80429905 0.69694215] [0.57179269 0.19570095 0.30305785] [0.35055956 0.00433297 0.64585306] [0.64944044 0.99566703 0.35414694] [0.41466489 0.8869813 0.37046351] [0.58533511 0.1130187 0.62953649] [0.99492693 0.61843265 0.42773709] [0.00507307 0.38156735 0.57226291] [0.17537621 0.62723888 0.218328 ] [0.82462379 0.37276112 0.781672 ] [0.20098006 0.55844561 0.55192464] [0.79901994 0.44155439 0.44807536] [0.20697278 0.78728303 0.50696646] [0.79302722 0.21271697 0.49303354] [0.45934773 0.33186675 0.09010241] [0.54065227 0.66813325 0.90989759] [0.32501385 0.49762232 0.11467213] [0.67498615 0.50237768 0.88532787] [0.42679346 0.24658337 0.66006641] [0.57320654 0.75341663 0.33993359] [0.46218986 0.48111679 0.68081327] [0.53781014 0.51888321 0.31918673] [0.34579206 0.35693776 0.38413383] [0.65420794 0.64306224 0.61586617] [0.36545116 0.35722143 0.60509054] [0.63454884 0.64277857 0.39490946] [0.41475339 0.42495605 0.2246438 ] [0.58524661 0.57504395 0.7753562 ] [0.14460443 0.65028891 0.42547703] [0.85539557 0.34971109 0.57452297] [0.34629884 0.86979323 0.55457559] [0.65370116 0.13020677 0.44542441] [0.14194477 0.45107348 0.6739435 ] [0.85805523 0.54892652 0.3260565 ] [0.2331216 0.58104158 0.04309309] [0.7668784 0.41895842 0.95690691] [0.44852465 0.75978917 0.90149113] [0.55147535 0.24021083 0.09850887] [0.5400041 0.87804052 0.28098904] [0.4599959 0.12195948 0.71901096]] cellpar = Cell([[10.96034486941122, 0.21398726470168827, -0.017321520097752657], [-2.6252183842125327, 10.922511985566059, 0.1901595586969427], [-0.789174178402486, -0.7213304452326612, 7.190093290608765]]) forces = [[ 3.16038820e-10 2.17160078e-09 -9.01326839e-10] [-3.16038820e-10 -2.17160078e-09 9.01326839e-10] [ 1.00926337e-09 2.78275535e-09 1.54551011e-09] [-1.00926337e-09 -2.78275535e-09 -1.54551011e-09] [-2.48954206e-09 -1.36164839e-09 9.22109150e-10] [ 2.48954206e-09 1.36164839e-09 -9.22109150e-10] [-1.70721119e-10 -1.29314610e-09 -1.77679797e-09] [ 1.70721119e-10 1.29314610e-09 1.77679797e-09] [ 6.75928061e-10 1.67163520e-10 -3.16608713e-09] [-6.75928061e-10 -1.67163520e-10 3.16608713e-09] [ 8.60709713e-10 1.23466426e-09 7.75710275e-10] [-8.60709713e-10 -1.23466426e-09 -7.75710275e-10] [ 1.87341998e-09 -1.01586938e-09 1.17367871e-10] [-1.87341998e-09 1.01586938e-09 -1.17367871e-10] [-2.84392813e-10 -7.18573124e-10 1.45435413e-10] [ 2.84392813e-10 7.18573124e-10 -1.45435413e-10] [-6.23733748e-10 -5.81509030e-10 9.56853622e-10] [ 6.23733748e-10 5.81509030e-10 -9.56853622e-10] [-1.21567820e-10 -1.19065197e-09 -5.32239016e-10] [ 1.21567820e-10 1.19065197e-09 5.32239016e-10] [ 3.23507671e-10 -1.80492009e-09 -3.78507893e-10] [-3.23507671e-10 1.80492009e-09 3.78507893e-10] [-4.79027656e-09 4.61102979e-09 7.13940119e-10] [ 4.79027656e-09 -4.61102979e-09 -7.13940119e-10] [ 2.85971595e-09 -2.53783426e-09 1.14900370e-09] [-2.85971595e-09 2.53783426e-09 -1.14900370e-09] [-5.39515740e-10 1.28224162e-09 4.70796009e-10] [ 5.39515740e-10 -1.28224162e-09 -4.70796009e-10] [ 1.80280880e-09 7.16850912e-10 4.26555711e-10] [-1.80280880e-09 -7.16850912e-10 -4.26555711e-10] [ 1.01793732e-09 2.33508496e-09 -1.63749285e-09] [-1.01793732e-09 -2.33508496e-09 1.63749285e-09] [ 4.87649948e-10 -2.63176274e-09 -4.22251453e-10] [-4.87649948e-10 2.63176274e-09 4.22251453e-10] [ 6.14050578e-10 -2.15350477e-09 2.54137268e-09] [-6.14050578e-10 2.15350477e-09 -2.54137268e-09] [ 2.40259904e-09 4.64080277e-09 3.12008126e-09] [-2.40259904e-09 -4.64080277e-09 -3.12008126e-09] [-1.52117060e-09 7.89623019e-10 -1.21096049e-09] [ 1.52117060e-09 -7.89623019e-10 1.21096049e-09] [ 9.02619422e-10 1.25444262e-09 1.81490076e-09] [-9.02619422e-10 -1.25444262e-09 -1.81490076e-09] [-1.28822050e-09 1.23521467e-09 -1.88582547e-09] [ 1.28822050e-09 -1.23521467e-09 1.88582547e-09] [-2.02604834e-09 1.14383225e-09 -4.25986067e-09] [ 2.02604834e-09 -1.14383225e-09 4.25986067e-09] [-7.13951370e-10 3.19048863e-09 6.82208656e-09] [ 7.13951370e-10 -3.19048863e-09 -6.82208656e-09]] stress = [-9.09038863e-12 2.50464154e-11 -9.01051845e-12 -1.97483924e-12 -5.34855946e-12 1.00092537e-11] energy per atom = -6.506546464173399 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.67012327 0.65713654 0.30714441] [0.50671282 0.61346361 0.46474692] [0.68169048 0.72688311 0.5683165 ] [0.51670171 0.78639921 0.40762228] [0.80702925 0.39073987 0.53594919] [0.83020349 0.53007449 0.21088441] [0.69265792 0.53887707 0.6453774 ] [0.81969463 0.609153 0.46368207] [0.85190531 0.66533148 0.72348044] [0.98501958 0.39862548 0.1178895 ] [0.65807885 0.34287314 0.69267817] [0.64892252 0.27313914 0.43150327] [0.68119203 0.46109964 0.35423308] [0.99409091 0.46191774 0.34829234] [0.83895696 0.46986791 0.78874082] [0.82037576 0.33452775 0.27611619] [0.73905597 0.35981234 0.39569441] [0.57891962 0.30108702 0.56375739] [0.76200942 0.64009065 0.60399899] [0.75026516 0.56679297 0.32780453] [0.91985377 0.56954305 0.76558379] [0.89904969 0.43032866 0.23428632] [0.60215708 0.69892438 0.43614946] [0.74909919 0.43313858 0.67184721]] spacegroup = 2 cell = [[12.9502, 0, 0], [-0.84484243750606, 13.055994031317, 0], [-0.283185038259, -1.0158802668205, 10.032019478031]] ========================================= Step Time Energy fmax BFGS: 0 01:52:08 -224.256320 283.118809 BFGS: 1 01:52:09 -261.172982 140.071410 BFGS: 2 01:52:10 -260.114848 90.232878 BFGS: 3 01:52:11 -259.524364 106.626840 BFGS: 4 01:52:11 -251.265127 143.796332 BFGS: 5 01:52:12 -255.244027 116.543640 BFGS: 6 01:52:13 -247.437119 108.195254 BFGS: 7 01:52:14 -252.498558 65.398627 BFGS: 8 01:52:15 -252.772952 123.871829 BFGS: 9 01:52:16 -246.534429 151.412629 BFGS: 10 01:52:16 -263.325330 111.323313 BFGS: 11 01:52:17 -262.176701 109.092157 BFGS: 12 01:52:18 -270.717589 24.838443 BFGS: 13 01:52:19 -269.567176 133.969628 BFGS: 14 01:52:20 -274.203377 105.239227 BFGS: 15 01:52:21 -277.206619 57.066229 BFGS: 16 01:52:22 -280.409398 61.028529 BFGS: 17 01:52:23 -282.974522 28.837105 BFGS: 18 01:52:24 -285.244696 27.499613 BFGS: 19 01:52:25 -287.716550 37.503306 BFGS: 20 01:52:26 -290.245818 38.281022 BFGS: 21 01:52:26 -292.158868 10.292482 BFGS: 22 01:52:27 -293.462449 12.117144 BFGS: 23 01:52:28 -294.750210 10.858839 BFGS: 24 01:52:29 -295.838870 10.780516 BFGS: 25 01:52:30 -296.843345 10.388816 BFGS: 26 01:52:31 -297.735718 10.207880 BFGS: 27 01:52:32 -298.538298 9.794700 BFGS: 28 01:52:32 -299.262984 9.392994 BFGS: 29 01:52:33 -299.914688 8.979344 BFGS: 30 01:52:34 -300.501423 8.524766 BFGS: 31 01:52:34 -300.836264 24.963231 BFGS: 32 01:52:35 -301.292084 8.656467 BFGS: 33 01:52:35 -301.559870 8.230490 BFGS: 34 01:52:36 -301.814570 7.804765 BFGS: 35 01:52:36 -302.045631 7.393546 BFGS: 36 01:52:37 -302.261983 7.635468 BFGS: 37 01:52:38 -302.469711 8.262685 BFGS: 38 01:52:39 -302.675098 8.597646 BFGS: 39 01:52:40 -302.880752 7.648408 BFGS: 40 01:52:40 -303.081923 6.447418 BFGS: 41 01:52:41 -303.352736 9.532652 BFGS: 42 01:52:42 -303.238167 48.802228 BFGS: 43 01:52:43 -304.048183 10.225111 BFGS: 44 01:52:43 -303.985465 12.599302 BFGS: 45 01:52:44 -304.579233 9.164488 BFGS: 46 01:52:45 -304.766431 16.793490 BFGS: 47 01:52:46 -304.571774 21.813654 BFGS: 48 01:52:47 -305.048677 15.976102 BFGS: 49 01:52:47 -305.109966 15.201480 BFGS: 50 01:52:48 -305.507404 10.326816 BFGS: 51 01:52:49 -305.759049 12.376620 BFGS: 52 01:52:50 -305.946113 11.795765 BFGS: 53 01:52:51 -306.109738 8.667428 BFGS: 54 01:52:52 -306.258695 9.340479 BFGS: 55 01:52:52 -306.230519 21.533918 BFGS: 56 01:52:53 -306.063346 8.190637 BFGS: 57 01:52:55 -306.400825 10.715215 BFGS: 58 01:52:55 -306.460607 3.645240 BFGS: 59 01:52:56 -306.512938 5.679982 BFGS: 60 01:52:57 -306.584646 6.159363 BFGS: 61 01:52:57 -306.631502 6.035152 BFGS: 62 01:52:58 -306.682289 4.538622 BFGS: 63 01:52:59 -306.695491 4.844476 BFGS: 64 01:53:00 -306.731452 5.301372 BFGS: 65 01:53:01 -306.766102 7.534698 BFGS: 66 01:53:01 -306.790218 3.592269 BFGS: 67 01:53:02 -306.814138 2.674607 BFGS: 68 01:53:02 -306.832663 2.545911 BFGS: 69 01:53:03 -306.843163 1.630579 BFGS: 70 01:53:03 -306.858464 1.922405 BFGS: 71 01:53:04 -306.871905 2.841314 BFGS: 72 01:53:05 -306.885584 2.952245 BFGS: 73 01:53:06 -306.900087 2.940317 BFGS: 74 01:53:07 -306.920452 2.429982 BFGS: 75 01:53:08 -306.940797 3.245126 BFGS: 76 01:53:08 -306.962756 3.849911 BFGS: 77 01:53:09 -306.988643 3.759375 BFGS: 78 01:53:10 -307.007679 2.168385 BFGS: 79 01:53:10 -307.026094 2.074573 BFGS: 80 01:53:11 -307.037817 1.727636 BFGS: 81 01:53:12 -307.051384 2.993955 BFGS: 82 01:53:12 -307.058490 2.492744 BFGS: 83 01:53:13 -307.068824 2.095077 BFGS: 84 01:53:14 -307.075222 1.263360 BFGS: 85 01:53:15 -307.081437 1.370001 BFGS: 86 01:53:15 -307.086322 1.430542 BFGS: 87 01:53:17 -307.090382 1.198819 BFGS: 88 01:53:18 -307.094313 1.342362 BFGS: 89 01:53:19 -307.098243 1.427270 BFGS: 90 01:53:19 -307.102843 1.646457 BFGS: 91 01:53:21 -307.107761 1.458372 BFGS: 92 01:53:22 -307.114332 1.586867 BFGS: 93 01:53:23 -307.121931 1.738687 BFGS: 94 01:53:23 -307.127554 1.613984 BFGS: 95 01:53:24 -307.135997 1.431470 BFGS: 96 01:53:25 -307.141612 1.494075 BFGS: 97 01:53:27 -307.149028 1.697553 BFGS: 98 01:53:28 -307.154506 1.811471 BFGS: 99 01:53:28 -307.159668 1.262724 BFGS: 100 01:53:29 -307.164263 1.312967 BFGS: 101 01:53:30 -307.171158 1.229299 BFGS: 102 01:53:31 -307.179302 1.220775 BFGS: 103 01:53:32 -307.190459 1.031799 BFGS: 104 01:53:33 -307.202138 1.164212 BFGS: 105 01:53:33 -307.217796 2.079298 BFGS: 106 01:53:34 -307.227653 3.125528 BFGS: 107 01:53:35 -307.245306 5.107480 BFGS: 108 01:53:36 -307.277104 9.791230 BFGS: 109 01:53:36 -307.247338 6.776717 BFGS: 110 01:53:37 -307.275381 12.548047 BFGS: 111 01:53:38 -307.098586 30.897986 BFGS: 112 01:53:39 -307.304450 6.535850 BFGS: 113 01:53:39 -307.331188 9.811485 BFGS: 114 01:53:40 -307.371689 2.727647 BFGS: 115 01:53:41 -307.379372 4.806013 BFGS: 116 01:53:41 -307.393765 3.757306 BFGS: 117 01:53:42 -307.405531 1.793900 BFGS: 118 01:53:43 -307.426285 1.602645 BFGS: 119 01:53:44 -307.437966 1.423810 BFGS: 120 01:53:44 -307.446401 1.735037 BFGS: 121 01:53:45 -307.456080 2.149795 BFGS: 122 01:53:46 -307.462245 1.511915 BFGS: 123 01:53:47 -307.467307 0.979826 BFGS: 124 01:53:48 -307.470429 0.774726 BFGS: 125 01:53:48 -307.473252 0.977276 BFGS: 126 01:53:49 -307.476239 0.851680 BFGS: 127 01:53:50 -307.479113 0.991019 BFGS: 128 01:53:51 -307.482442 0.719762 BFGS: 129 01:53:52 -307.485572 0.729747 BFGS: 130 01:53:53 -307.489272 1.044009 BFGS: 131 01:53:54 -307.494006 1.275144 BFGS: 132 01:53:55 -307.500447 1.669427 BFGS: 133 01:53:55 -307.508466 2.011967 BFGS: 134 01:53:56 -307.516723 2.216208 BFGS: 135 01:53:56 -307.523514 1.565991 BFGS: 136 01:53:57 -307.527508 1.454334 BFGS: 137 01:53:57 -307.530779 1.054481 BFGS: 138 01:53:58 -307.532899 0.722703 BFGS: 139 01:53:59 -307.535424 1.061863 BFGS: 140 01:53:59 -307.538164 0.789102 BFGS: 141 01:54:00 -307.541173 1.356862 BFGS: 142 01:54:00 -307.545316 1.335504 BFGS: 143 01:54:01 -307.550316 1.232721 BFGS: 144 01:54:01 -307.555535 0.833796 BFGS: 145 01:54:02 -307.559585 0.486416 BFGS: 146 01:54:02 -307.561936 0.417143 BFGS: 147 01:54:03 -307.563379 0.379662 BFGS: 148 01:54:03 -307.565020 0.542105 BFGS: 149 01:54:04 -307.567191 0.692917 BFGS: 150 01:54:04 -307.570554 0.817869 BFGS: 151 01:54:05 -307.574765 1.304290 BFGS: 152 01:54:05 -307.580004 0.952304 BFGS: 153 01:54:05 -307.584041 0.925176 BFGS: 154 01:54:06 -307.588825 0.604873 BFGS: 155 01:54:06 -307.591224 0.608243 BFGS: 156 01:54:07 -307.594245 1.091359 BFGS: 157 01:54:07 -307.596461 0.635845 BFGS: 158 01:54:07 -307.599554 0.496981 BFGS: 159 01:54:08 -307.602659 0.636006 BFGS: 160 01:54:08 -307.605485 0.731832 BFGS: 161 01:54:08 -307.608265 0.588879 BFGS: 162 01:54:09 -307.610247 0.528013 BFGS: 163 01:54:09 -307.611835 0.550191 BFGS: 164 01:54:10 -307.613296 0.457199 BFGS: 165 01:54:10 -307.615039 0.391095 BFGS: 166 01:54:10 -307.617239 0.624923 BFGS: 167 01:54:11 -307.619337 0.717504 BFGS: 168 01:54:11 -307.621416 0.305590 BFGS: 169 01:54:11 -307.623032 0.462600 BFGS: 170 01:54:12 -307.623748 0.419628 BFGS: 171 01:54:12 -307.624300 0.470502 BFGS: 172 01:54:13 -307.624892 0.500705 BFGS: 173 01:54:13 -307.626108 0.477267 BFGS: 174 01:54:14 -307.627750 0.464717 BFGS: 175 01:54:14 -307.629725 0.402642 BFGS: 176 01:54:14 -307.631172 0.382833 BFGS: 177 01:54:15 -307.632121 0.393742 BFGS: 178 01:54:15 -307.632808 0.449135 BFGS: 179 01:54:15 -307.633461 0.373084 BFGS: 180 01:54:16 -307.634272 0.488472 BFGS: 181 01:54:16 -307.635364 0.500286 BFGS: 182 01:54:16 -307.636312 0.337881 BFGS: 183 01:54:17 -307.637314 0.354471 BFGS: 184 01:54:17 -307.639704 0.409232 BFGS: 185 01:54:17 -307.640757 0.465527 BFGS: 186 01:54:18 -307.642238 0.467060 BFGS: 187 01:54:18 -307.643639 0.521384 BFGS: 188 01:54:19 -307.644883 0.358735 BFGS: 189 01:54:19 -307.646750 0.486199 BFGS: 190 01:54:20 -307.648296 0.480263 BFGS: 191 01:54:20 -307.649818 0.590764 BFGS: 192 01:54:21 -307.650777 0.356546 BFGS: 193 01:54:21 -307.651625 0.381435 BFGS: 194 01:54:22 -307.652290 0.633616 BFGS: 195 01:54:22 -307.652913 0.631668 BFGS: 196 01:54:23 -307.653770 0.751163 BFGS: 197 01:54:23 -307.654734 0.375192 BFGS: 198 01:54:23 -307.655743 0.317561 BFGS: 199 01:54:24 -307.656757 0.304448 BFGS: 200 01:54:24 -307.657907 0.391152 BFGS: 201 01:54:25 -307.659184 0.402091 BFGS: 202 01:54:26 -307.660055 0.502641 BFGS: 203 01:54:26 -307.660638 0.389191 BFGS: 204 01:54:27 -307.660911 0.294491 BFGS: 205 01:54:27 -307.661095 0.299962 BFGS: 206 01:54:27 -307.661307 0.218159 BFGS: 207 01:54:28 -307.661469 0.221843 BFGS: 208 01:54:28 -307.661644 0.246519 BFGS: 209 01:54:29 -307.661810 0.235536 BFGS: 210 01:54:30 -307.661931 0.248192 BFGS: 211 01:54:31 -307.662097 0.230770 BFGS: 212 01:54:31 -307.662307 0.210989 BFGS: 213 01:54:32 -307.662584 0.176077 BFGS: 214 01:54:33 -307.662663 0.405752 BFGS: 215 01:54:35 -307.663273 0.177433 BFGS: 216 01:54:35 -307.663375 0.183157 BFGS: 217 01:54:36 -307.663958 0.227187 BFGS: 218 01:54:37 -307.664246 0.269092 BFGS: 219 01:54:37 -307.664877 0.284391 BFGS: 220 01:54:38 -307.665510 0.308428 BFGS: 221 01:54:38 -307.666340 0.382524 BFGS: 222 01:54:39 -307.667246 0.415052 BFGS: 223 01:54:40 -307.668070 0.417354 BFGS: 224 01:54:41 -307.669051 0.383211 BFGS: 225 01:54:41 -307.670016 0.336917 BFGS: 226 01:54:42 -307.670893 0.316523 BFGS: 227 01:54:43 -307.671270 0.273246 BFGS: 228 01:54:44 -307.672025 0.182532 BFGS: 229 01:54:44 -307.672362 0.200957 BFGS: 230 01:54:45 -307.673092 0.264546 BFGS: 231 01:54:46 -307.673843 0.299164 BFGS: 232 01:54:46 -307.674165 0.427857 BFGS: 233 01:54:47 -307.674902 0.404374 BFGS: 234 01:54:47 -307.675549 0.482304 BFGS: 235 01:54:48 -307.676343 0.326329 BFGS: 236 01:54:48 -307.676911 0.216789 BFGS: 237 01:54:49 -307.677489 0.333470 BFGS: 238 01:54:49 -307.678190 0.632825 BFGS: 239 01:54:50 -307.678883 0.434860 BFGS: 240 01:54:50 -307.679486 0.509255 BFGS: 241 01:54:51 -307.680182 0.394617 BFGS: 242 01:54:51 -307.680282 0.711204 BFGS: 243 01:54:52 -307.681101 0.518002 BFGS: 244 01:54:53 -307.682142 0.231193 BFGS: 245 01:54:53 -307.682389 0.329479 BFGS: 246 01:54:54 -307.682783 0.258164 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BFGS: 897 02:01:56 -307.830607 0.005601 BFGS: 898 02:01:57 -307.830606 0.005757 BFGS: 899 02:01:57 -307.830606 0.005755 BFGS: 900 02:01:58 -307.830605 0.006346 BFGS: 901 02:01:58 -307.830607 0.005500 BFGS: 902 02:01:58 -307.830606 0.002953 BFGS: 903 02:01:59 -307.830607 0.003531 BFGS: 904 02:01:59 -307.830606 0.002204 BFGS: 905 02:02:00 -307.830608 0.005519 BFGS: 906 02:02:00 -307.830607 0.001823 BFGS: 907 02:02:00 -307.830606 0.000920 BFGS: 908 02:02:01 -307.830607 0.001944 BFGS: 909 02:02:01 -307.830607 0.002115 BFGS: 910 02:02:02 -307.830607 0.002234 BFGS: 911 02:02:02 -307.830607 0.001798 BFGS: 912 02:02:02 -307.830607 0.001644 BFGS: 913 02:02:03 -307.830606 0.002335 BFGS: 914 02:02:03 -307.830607 0.002084 BFGS: 915 02:02:04 -307.830606 0.000402 BFGS: 916 02:02:04 -307.830606 0.000214 BFGS: 917 02:02:05 -307.830606 0.000692 BFGS: 918 02:02:06 -307.830606 0.000361 BFGS: 919 02:02:06 -307.830606 0.000270 BFGS: 920 02:02:07 -307.830606 0.000134 BFGS: 921 02:02:08 -307.830606 0.000582 BFGS: 922 02:02:08 -307.830606 0.000387 BFGS: 923 02:02:09 -307.830606 0.000105 BFGS: 924 02:02:10 -307.830607 0.000258 BFGS: 925 02:02:11 -307.830607 0.000114 BFGS: 926 02:02:12 -307.830606 0.000078 BFGS: 927 02:02:13 -307.830606 0.000153 BFGS: 928 02:02:13 -307.830606 0.000156 BFGS: 929 02:02:14 -307.830606 0.000179 BFGS: 930 02:02:14 -307.830606 0.000089 BFGS: 931 02:02:14 -307.830606 0.000279 BFGS: 932 02:02:15 -307.830606 0.000038 BFGS: 933 02:02:15 -307.830606 0.000035 BFGS: 934 02:02:16 -307.830606 0.000062 BFGS: 935 02:02:16 -307.830606 0.000027 BFGS: 936 02:02:17 -307.830606 0.000015 BFGS: 937 02:02:18 -307.830606 0.000018 BFGS: 938 02:02:19 -307.830606 0.000035 BFGS: 939 02:02:20 -307.830606 0.000017 BFGS: 940 02:02:21 -307.830606 0.000039 BFGS: 941 02:02:21 -307.830606 0.000017 BFGS: 942 02:02:22 -307.830606 0.000010 BFGS: 943 02:02:22 -307.830606 0.000019 BFGS: 944 02:02:23 -307.830606 0.000009 BFGS: 945 02:02:23 -307.830606 0.000008 BFGS: 946 02:02:23 -307.830606 0.000017 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-307.830606 0.000000 BFGS: 1314 02:05:55 -307.830606 0.000000 BFGS: 1315 02:05:57 -307.830606 0.000000 BFGS: 1316 02:05:58 -307.830606 0.000000 BFGS: 1317 02:05:59 -307.830606 0.000000 BFGS: 1318 02:05:59 -307.830606 0.000000 BFGS: 1319 02:06:00 -307.830606 0.000000 BFGS: 1320 02:06:01 -307.830606 0.000000 BFGS: 1321 02:06:02 -307.830606 0.000000 BFGS: 1322 02:06:02 -307.830606 0.000000 BFGS: 1323 02:06:03 -307.830606 0.000000 BFGS: 1324 02:06:04 -307.830606 0.000000 BFGS: 1325 02:06:04 -307.830606 0.000000 BFGS: 1326 02:06:05 -307.830606 0.000000 BFGS: 1327 02:06:06 -307.830606 0.000000 BFGS: 1328 02:06:07 -307.830606 0.000000 BFGS: 1329 02:06:08 -307.830606 0.000000 BFGS: 1330 02:06:08 -307.830606 0.000000 BFGS: 1331 02:06:09 -307.830606 0.000000 BFGS: 1332 02:06:09 -307.830606 0.000000 BFGS: 1333 02:06:10 -307.830606 0.000000 BFGS: 1334 02:06:10 -307.830606 0.000000 BFGS: 1335 02:06:11 -307.830606 0.000000 BFGS: 1336 02:06:12 -307.830606 0.000000 BFGS: 1337 02:06:13 -307.830606 0.000000 BFGS: 1338 02:06:14 -307.830606 0.000000 BFGS: 1339 02:06:15 -307.830606 0.000000 BFGS: 1340 02:06:15 -307.830606 0.000000 BFGS: 1341 02:06:16 -307.830606 0.000000 BFGS: 1342 02:06:17 -307.830606 0.000000 BFGS: 1343 02:06:19 -307.830606 0.000000 BFGS: 1344 02:06:20 -307.830606 0.000000 BFGS: 1345 02:06:21 -307.830606 0.000000 BFGS: 1346 02:06:22 -307.830606 0.000000 BFGS: 1347 02:06:23 -307.830606 0.000000 BFGS: 1348 02:06:23 -307.830606 0.000000 BFGS: 1349 02:06:24 -307.830606 0.000000 BFGS: 1350 02:06:25 -307.830606 0.000000 BFGS: 1351 02:06:25 -307.830606 0.000000 BFGS: 1352 02:06:26 -307.830606 0.000000 BFGS: 1353 02:06:26 -307.830606 0.000000 BFGS: 1354 02:06:27 -307.830606 0.000000 BFGS: 1355 02:06:28 -307.830606 0.000000 BFGS: 1356 02:06:28 -307.830606 0.000000 BFGS: 1357 02:06:29 -307.830606 0.000000 BFGS: 1358 02:06:30 -307.830606 0.000000 BFGS: 1359 02:06:30 -307.830606 0.000000 BFGS: 1360 02:06:31 -307.830606 0.000000 BFGS: 1361 02:06:32 -307.830606 0.000000 BFGS: 1362 02:06:33 -307.830606 0.000000 BFGS: 1363 02:06:33 -307.830606 0.000000 BFGS: 1364 02:06:34 -307.830606 0.000000 BFGS: 1365 02:06:35 -307.830606 0.000000 BFGS: 1366 02:06:36 -307.830606 0.000000 BFGS: 1367 02:06:36 -307.830606 0.000000 BFGS: 1368 02:06:37 -307.830606 0.000000 BFGS: 1369 02:06:37 -307.830606 0.000000 BFGS: 1370 02:06:38 -307.830606 0.000000 BFGS: 1371 02:06:39 -307.830606 0.000000 BFGS: 1372 02:06:39 -307.830606 0.000000 BFGS: 1373 02:06:40 -307.830606 0.000000 BFGS: 1374 02:06:40 -307.830606 0.000000 BFGS: 1375 02:06:41 -307.830606 0.000000 BFGS: 1376 02:06:41 -307.830606 0.000000 BFGS: 1377 02:06:43 -307.830606 0.000000 Minimization converged after 1377 steps. Maximum force component: 6.320780922559874e-09 eV/Angstrom Maximum stress component: 1.503945106046044e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.61146382 0.56787984 0.26316704] [0.38853618 0.43212016 0.73683296] [0.47309001 0.5951375 0.41497766] [0.52690999 0.4048625 0.58502234] [0.6494568 0.67967466 0.5217296 ] [0.3505432 0.32032534 0.4782704 ] [0.4278939 0.69141135 0.33122394] [0.5721061 0.30858865 0.66877606] [0.83014462 0.4301294 0.56959576] [0.16985538 0.5698706 0.43040424] [0.77306032 0.45192662 0.1935889 ] [0.22693968 0.54807338 0.8064111 ] [0.71653116 0.56005557 0.6479677 ] [0.28346884 0.43994443 0.3520323 ] [0.78390282 0.57040364 0.44297001] [0.21609718 0.42959636 0.55702999] [0.84622302 0.67551408 0.70645548] [0.15377698 0.32448592 0.29354452] [0.9528217 0.33022581 0.11116002] [0.0471783 0.66977419 0.88883998] [0.73305979 0.42793968 0.74555367] [0.26694021 0.57206032 0.25444633] [0.69459846 0.31648122 0.48691953] [0.30540154 0.68351878 0.51308047] [0.67456164 0.4360509 0.36072413] [0.32543836 0.5639491 0.63927587] [0.96890754 0.41543765 0.30620761] [0.03109246 0.58456235 0.69379239] [0.88837693 0.54903256 0.81983244] [0.11162307 0.45096744 0.18016756] [0.81508722 0.32626087 0.30782237] [0.18491278 0.67373913 0.69217763] [0.75361377 0.3722093 0.42813722] [0.24638623 0.6277907 0.57186278] [0.65766026 0.35440702 0.63042343] [0.34233974 0.64559298 0.36957657] [0.74891751 0.62631091 0.58289122] [0.25108249 0.37368909 0.41710878] [0.70874186 0.50691198 0.30625611] [0.29125814 0.49308802 0.69374389] [0.93324763 0.62899165 0.79973796] [0.06675237 0.37100835 0.20026204] [0.85277772 0.37649177 0.22060788] [0.14722228 0.62350823 0.77939212] [0.56264154 0.63866267 0.37798603] [0.43735846 0.36133733 0.62201397] [0.79395961 0.49160653 0.70453467] [0.20604039 0.50839347 0.29546533]] cellpar = Cell([[13.465233875787716, 1.1315486105071115, -1.5925032803318815], [0.11706923277785729, 16.690309810533186, -1.590576112775697], [-1.505003732185207, -2.432560533894641, 10.040486078701061]]) forces = [[-1.71806457e-09 5.69695428e-10 -1.05667293e-09] [ 1.71806457e-09 -5.69695428e-10 1.05667293e-09] [-9.69057155e-10 -8.11484644e-10 7.04661322e-10] [ 9.69057155e-10 8.11484644e-10 -7.04661322e-10] [-9.90048518e-10 1.42631776e-09 6.39590378e-10] [ 9.90048518e-10 -1.42631776e-09 -6.39590378e-10] [-5.15064806e-10 -1.02236825e-09 1.00451210e-09] [ 5.15064806e-10 1.02236825e-09 -1.00451210e-09] [-2.02543362e-09 -2.69876787e-10 -1.10116972e-09] [ 2.02543362e-09 2.69876787e-10 1.10116972e-09] [ 3.12466667e-11 2.30270519e-10 -9.68354817e-10] [-3.12466667e-11 -2.30270519e-10 9.68354817e-10] [-1.20846673e-09 -1.14550780e-09 1.66747540e-10] [ 1.20846673e-09 1.14550780e-09 -1.66747540e-10] [-2.80034976e-10 -9.53341730e-11 2.18561883e-10] [ 2.80034976e-10 9.53341730e-11 -2.18561883e-10] [ 1.06994436e-09 -1.04354458e-09 1.59336894e-09] [-1.06994436e-09 1.04354458e-09 -1.59336894e-09] [ 6.71637599e-10 1.97547145e-10 3.64103285e-10] [-6.71637599e-10 -1.97547145e-10 -3.64103285e-10] [ 1.21750515e-09 1.58673700e-09 -1.20432757e-09] [-1.21750515e-09 -1.58673700e-09 1.20432757e-09] [ 6.37588885e-10 2.58180900e-09 -6.36754505e-10] [-6.37588885e-10 -2.58180900e-09 6.36754505e-10] [-1.32620892e-09 -2.05441952e-09 1.44378723e-09] [ 1.32620892e-09 2.05441952e-09 -1.44378723e-09] [ 4.73741566e-11 -3.15529157e-11 -1.03962073e-09] [-4.73741566e-11 3.15529157e-11 1.03962073e-09] [-1.30036359e-09 5.86017758e-10 -1.71491008e-09] [ 1.30036359e-09 -5.86017758e-10 1.71491008e-09] [-1.15081626e-09 -1.70897294e-09 5.63799753e-10] [ 1.15081626e-09 1.70897294e-09 -5.63799753e-10] [-2.25611338e-09 -3.78384383e-09 6.32078092e-09] [ 2.25611338e-09 3.78384383e-09 -6.32078092e-09] [ 5.39549594e-09 -2.07038036e-10 6.00727511e-10] [-5.39549594e-09 2.07038036e-10 -6.00727511e-10] [ 3.36543523e-09 9.53539681e-10 3.28406070e-10] [-3.36543523e-09 -9.53539681e-10 -3.28406070e-10] [-6.18031963e-11 2.20442787e-09 -8.33066078e-10] [ 6.18031963e-11 -2.20442787e-09 8.33066078e-10] [-1.30325522e-10 6.60773812e-10 -1.12692797e-09] [ 1.30325522e-10 -6.60773812e-10 1.12692797e-09] [ 3.75362683e-09 7.78282189e-10 -4.08101240e-09] [-3.75362683e-09 -7.78282189e-10 4.08101240e-09] [ 2.48449135e-09 2.50786966e-09 -1.36994569e-09] [-2.48449135e-09 -2.50786966e-09 1.36994569e-09] [-5.51087282e-10 -2.52072445e-09 -3.02938129e-10] [ 5.51087282e-10 2.52072445e-09 3.02938129e-10]] stress = [ 1.50394511e-11 -8.87132949e-12 -2.24336314e-12 5.00812230e-13 -9.01276429e-13 9.42329253e-12] energy per atom = -6.317124529889212 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.12459215 0.58806375 0.68974659] [0.57074937 0.39214051 0.10965987] [0.47432287 0.08657828 0.87989478] [0.38170847 0.29657047 0.01258354] [0.37103748 0.30885928 0.51659739] [0.31865919 0.33846826 0.67750503] [0.26840064 0.34944242 0.83960805] [0.41719356 0.3096901 0.19368011] [0.46315745 0.92912483 0.64640428] [0.48668258 0.59405763 0.33572171] [0.33085951 0.32421062 0.33549624] [0.82215924 0.44317548 0.58360276] [0.23132806 0.03254335 0.42048888] [0.13630899 0.88211141 0.5456306 ] [0.82560333 0.93674006 0.28756637] [0.97472742 0.01482167 0.62885935] [0.10201402 0.88791397 0.64333348] [0.44333928 0.32266171 0.3052051 ] [0.221456 0.33481939 0.7292072 ] [0.27756903 0.30654768 0.42286871] [0.41639431 0.24609723 0.62664956] [0.38840641 0.33295316 0.90575088] [0.47360698 0.23036269 0.10928035] [0.14238948 0.86589346 0.43862098]] spacegroup = 2 cell = [[12.9514, 0, 0], [0.95510506111564, 5.0356230480678, 0], [-3.4656562268258, 0.79722466092738, 14.546109789475]] ========================================= Step Time Energy fmax BFGS: 0 02:06:55 -315.020855 16.237290 BFGS: 1 02:06:57 -315.295026 3.049822 BFGS: 2 02:06:58 -314.051836 19.622800 BFGS: 3 02:06:58 -315.770530 13.442355 BFGS: 4 02:06:59 -315.544752 22.651678 BFGS: 5 02:06:59 -315.819824 11.351305 BFGS: 6 02:07:00 -316.007591 2.390507 BFGS: 7 02:07:00 -316.343182 2.089434 BFGS: 8 02:07:01 -314.380851 14.231640 BFGS: 9 02:07:02 -316.578974 1.799310 BFGS: 10 02:07:02 -316.671467 1.127118 BFGS: 11 02:07:03 -316.707748 5.165670 BFGS: 12 02:07:04 -316.790261 3.702044 BFGS: 13 02:07:05 -316.834167 2.269325 BFGS: 14 02:07:06 -316.846479 2.211375 BFGS: 15 02:07:06 -316.927788 1.143304 BFGS: 16 02:07:07 -316.975464 1.824032 BFGS: 17 02:07:08 -317.013708 1.103449 BFGS: 18 02:07:09 -317.077131 1.086826 BFGS: 19 02:07:09 -317.098537 1.231229 BFGS: 20 02:07:10 -317.136783 1.324345 BFGS: 21 02:07:11 -317.159898 0.798383 BFGS: 22 02:07:12 -317.172190 1.303953 BFGS: 23 02:07:13 -317.181157 1.979836 BFGS: 24 02:07:13 -317.197356 1.598930 BFGS: 25 02:07:14 -317.214552 0.698911 BFGS: 26 02:07:15 -317.230409 0.590715 BFGS: 27 02:07:16 -317.242102 0.819515 BFGS: 28 02:07:17 -317.250958 0.605508 BFGS: 29 02:07:18 -317.265639 0.243187 BFGS: 30 02:07:18 -317.271349 0.453535 BFGS: 31 02:07:19 -317.275902 0.522114 BFGS: 32 02:07:20 -317.278909 0.228698 BFGS: 33 02:07:20 -317.283778 0.306095 BFGS: 34 02:07:22 -317.289146 0.491411 BFGS: 35 02:07:22 -317.296533 0.388495 BFGS: 36 02:07:24 -317.304518 0.260515 BFGS: 37 02:07:25 -317.318730 0.232038 BFGS: 38 02:07:27 -317.331168 0.287916 BFGS: 39 02:07:28 -317.338833 0.268555 BFGS: 40 02:07:28 -317.343541 0.174506 BFGS: 41 02:07:29 -317.345081 0.212892 BFGS: 42 02:07:29 -317.346169 0.263034 BFGS: 43 02:07:30 -317.345978 0.170054 BFGS: 44 02:07:31 -317.349681 0.155908 BFGS: 45 02:07:32 -317.355645 0.308233 BFGS: 46 02:07:32 -317.363060 0.314491 BFGS: 47 02:07:33 -317.369706 0.403646 BFGS: 48 02:07:34 -317.377077 0.291132 BFGS: 49 02:07:34 -317.382791 0.380611 BFGS: 50 02:07:35 -317.389714 0.408661 BFGS: 51 02:07:36 -317.393459 0.319793 BFGS: 52 02:07:36 -317.397236 0.189392 BFGS: 53 02:07:37 -317.399793 0.267515 BFGS: 54 02:07:39 -317.403964 0.230173 BFGS: 55 02:07:40 -317.407937 0.220852 BFGS: 56 02:07:41 -317.411249 0.139224 BFGS: 57 02:07:42 -317.413358 0.104588 BFGS: 58 02:07:42 -317.416625 0.259243 BFGS: 59 02:07:43 -317.418897 0.170002 BFGS: 60 02:07:44 -317.422543 0.146421 BFGS: 61 02:07:45 -317.425661 0.167460 BFGS: 62 02:07:46 -317.428109 0.232051 BFGS: 63 02:07:47 -317.430852 0.157347 BFGS: 64 02:07:48 -317.430825 0.220560 BFGS: 65 02:07:49 -317.433001 0.194306 BFGS: 66 02:07:50 -317.434365 0.144233 BFGS: 67 02:07:51 -317.436546 0.219541 BFGS: 68 02:07:52 -317.436904 0.112389 BFGS: 69 02:07:52 -317.437777 0.098640 BFGS: 70 02:07:54 -317.438186 0.161608 BFGS: 71 02:07:54 -317.438037 0.184181 BFGS: 72 02:07:55 -317.438104 0.075707 BFGS: 73 02:07:56 -317.437010 0.137959 BFGS: 74 02:07:57 -317.437277 0.097684 BFGS: 75 02:07:57 -317.437765 0.098202 BFGS: 76 02:07:58 -317.436604 0.120748 BFGS: 77 02:07:59 -317.437506 0.064696 BFGS: 78 02:08:00 -317.438142 0.081476 BFGS: 79 02:08:01 -317.438196 0.086154 BFGS: 80 02:08:02 -317.437826 0.079264 BFGS: 81 02:08:03 -317.437731 0.027665 BFGS: 82 02:08:04 -317.437544 0.033814 BFGS: 83 02:08:05 -317.437802 0.106550 BFGS: 84 02:08:06 -317.438054 0.055643 BFGS: 85 02:08:06 -317.438674 0.068733 BFGS: 86 02:08:07 -317.439056 0.050782 BFGS: 87 02:08:08 -317.439512 0.063160 BFGS: 88 02:08:09 -317.439832 0.106491 BFGS: 89 02:08:10 -317.440206 0.083554 BFGS: 90 02:08:11 -317.440424 0.053683 BFGS: 91 02:08:11 -317.440618 0.034353 BFGS: 92 02:08:12 -317.440741 0.062274 BFGS: 93 02:08:13 -317.440962 0.075058 BFGS: 94 02:08:14 -317.441235 0.061979 BFGS: 95 02:08:16 -317.442032 0.065545 BFGS: 96 02:08:17 -317.442480 0.038096 BFGS: 97 02:08:17 -317.443167 0.045567 BFGS: 98 02:08:18 -317.443019 0.085566 BFGS: 99 02:08:18 -317.443092 0.033144 BFGS: 100 02:08:19 -317.442922 0.038337 BFGS: 101 02:08:20 -317.442080 0.030177 BFGS: 102 02:08:20 -317.442391 0.036612 BFGS: 103 02:08:21 -317.442575 0.041409 BFGS: 104 02:08:21 -317.442664 0.050366 BFGS: 105 02:08:22 -317.442560 0.028331 BFGS: 106 02:08:22 -317.440773 0.074592 BFGS: 107 02:08:23 -317.442247 0.025420 BFGS: 108 02:08:24 -317.442351 0.019273 BFGS: 109 02:08:24 -317.442598 0.023682 BFGS: 110 02:08:25 -317.442554 0.027837 BFGS: 111 02:08:25 -317.442646 0.024265 BFGS: 112 02:08:26 -317.442729 0.023430 BFGS: 113 02:08:26 -317.442977 0.019535 BFGS: 114 02:08:27 -317.443232 0.021538 BFGS: 115 02:08:27 -317.443444 0.023503 BFGS: 116 02:08:28 -317.443544 0.022065 BFGS: 117 02:08:28 -317.443601 0.022656 BFGS: 118 02:08:29 -317.443636 0.019666 BFGS: 119 02:08:30 -317.443629 0.014163 BFGS: 120 02:08:30 -317.443587 0.018175 BFGS: 121 02:08:31 -317.443516 0.014439 BFGS: 122 02:08:32 -317.443448 0.011888 BFGS: 123 02:08:32 -317.443360 0.012787 BFGS: 124 02:08:33 -317.443279 0.013097 BFGS: 125 02:08:34 -317.443223 0.018280 BFGS: 126 02:08:34 -317.443236 0.011326 BFGS: 127 02:08:35 -317.443305 0.009895 BFGS: 128 02:08:35 -317.443434 0.014773 BFGS: 129 02:08:35 -317.443607 0.025943 BFGS: 130 02:08:36 -317.443492 0.132803 BFGS: 131 02:08:36 -317.443998 0.016309 BFGS: 132 02:08:37 -317.444042 0.016115 BFGS: 133 02:08:37 -317.444588 0.025254 BFGS: 134 02:08:38 -317.444717 0.040165 BFGS: 135 02:08:39 -317.445113 0.024077 BFGS: 136 02:08:40 -317.445265 0.011197 BFGS: 137 02:08:41 -317.445424 0.029342 BFGS: 138 02:08:42 -317.445520 0.041949 BFGS: 139 02:08:44 -317.445613 0.041658 BFGS: 140 02:08:45 -317.445640 0.016447 BFGS: 141 02:08:46 -317.445645 0.012409 BFGS: 142 02:08:47 -317.445616 0.028913 BFGS: 143 02:08:48 -317.445580 0.032389 BFGS: 144 02:08:50 -317.445516 0.025007 BFGS: 145 02:08:51 -317.445446 0.007076 BFGS: 146 02:08:51 -317.445357 0.021732 BFGS: 147 02:08:52 -317.445266 0.035589 BFGS: 148 02:08:53 -317.445183 0.030819 BFGS: 149 02:08:53 -317.445151 0.018196 BFGS: 150 02:08:54 -317.445157 0.006629 BFGS: 151 02:08:55 -317.445201 0.016136 BFGS: 152 02:08:56 -317.445276 0.024859 BFGS: 153 02:08:56 -317.445375 0.019902 BFGS: 154 02:08:57 -317.445451 0.008527 BFGS: 155 02:08:58 -317.445498 0.007098 BFGS: 156 02:08:58 -317.445520 0.016481 BFGS: 157 02:08:59 -317.445528 0.019663 BFGS: 158 02:08:59 -317.445521 0.012488 BFGS: 159 02:09:00 -317.445519 0.003854 BFGS: 160 02:09:00 -317.445524 0.007318 BFGS: 161 02:09:01 -317.445542 0.011801 BFGS: 162 02:09:01 -317.445565 0.011573 BFGS: 163 02:09:02 -317.445587 0.005086 BFGS: 164 02:09:03 -317.445591 0.003834 BFGS: 165 02:09:03 -317.445579 0.010406 BFGS: 166 02:09:04 -317.445543 0.014350 BFGS: 167 02:09:04 -317.445490 0.014514 BFGS: 168 02:09:05 -317.445435 0.008465 BFGS: 169 02:09:05 -317.445410 0.006611 BFGS: 170 02:09:06 -317.445424 0.012459 BFGS: 171 02:09:06 -317.445478 0.015978 BFGS: 172 02:09:07 -317.445553 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-317.445607 0.000002 BFGS: 9807 04:05:31 -317.445607 0.000013 BFGS: 9808 04:05:32 -317.445607 0.000000 BFGS: 9809 04:05:33 -317.445607 0.000005 BFGS: 9810 04:05:33 -317.445607 0.000001 BFGS: 9811 04:05:34 -317.445607 0.000008 BFGS: 9812 04:05:34 -317.445607 0.000009 BFGS: 9813 04:05:35 -317.445607 0.000004 BFGS: 9814 04:05:35 -317.445607 0.000013 BFGS: 9815 04:05:36 -317.445607 0.000005 BFGS: 9816 04:05:37 -317.445607 0.000003 BFGS: 9817 04:05:37 -317.445607 0.000010 BFGS: 9818 04:05:38 -317.445607 0.000006 BFGS: 9819 04:05:39 -317.445607 0.000007 BFGS: 9820 04:05:39 -317.445607 0.000007 BFGS: 9821 04:05:40 -317.445607 0.000005 BFGS: 9822 04:05:41 -317.445607 0.000004 BFGS: 9823 04:05:41 -317.445607 0.000008 BFGS: 9824 04:05:42 -317.445607 0.000008 BFGS: 9825 04:05:43 -317.445607 0.000006 BFGS: 9826 04:05:44 -317.445607 0.000008 BFGS: 9827 04:05:45 -317.445607 0.000005 BFGS: 9828 04:05:46 -317.445607 0.000004 BFGS: 9829 04:05:47 -317.445607 0.000004 BFGS: 9830 04:05:48 -317.445607 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-317.445607 0.000010 BFGS: 9880 04:06:28 -317.445607 0.000005 BFGS: 9881 04:06:29 -317.445607 0.000009 BFGS: 9882 04:06:29 -317.445607 0.000006 BFGS: 9883 04:06:30 -317.445607 0.000003 BFGS: 9884 04:06:31 -317.445607 0.000001 BFGS: 9885 04:06:33 -317.445607 0.000004 BFGS: 9886 04:06:34 -317.445607 0.000006 BFGS: 9887 04:06:35 -317.445607 0.000005 BFGS: 9888 04:06:36 -317.445607 0.000002 BFGS: 9889 04:06:37 -317.445607 0.000002 BFGS: 9890 04:06:38 -317.445607 0.000004 BFGS: 9891 04:06:39 -317.445607 0.000002 BFGS: 9892 04:06:40 -317.445607 0.000006 BFGS: 9893 04:06:40 -317.445607 0.000003 BFGS: 9894 04:06:41 -317.445607 0.000002 BFGS: 9895 04:06:43 -317.445607 0.000003 BFGS: 9896 04:06:44 -317.445607 0.000001 BFGS: 9897 04:06:45 -317.445607 0.000002 BFGS: 9898 04:06:45 -317.445607 0.000001 BFGS: 9899 04:06:46 -317.445607 0.000004 BFGS: 9900 04:06:48 -317.445607 0.000004 BFGS: 9901 04:06:49 -317.445607 0.000001 BFGS: 9902 04:06:50 -317.445607 0.000003 BFGS: 9903 04:06:51 -317.445607 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-317.445607 0.000004 BFGS: 9953 04:07:32 -317.445607 0.000008 BFGS: 9954 04:07:33 -317.445607 0.000010 BFGS: 9955 04:07:35 -317.445607 0.000001 BFGS: 9956 04:07:35 -317.445607 0.000009 BFGS: 9957 04:07:36 -317.445607 0.000002 BFGS: 9958 04:07:37 -317.445607 0.000004 BFGS: 9959 04:07:38 -317.445607 0.000006 BFGS: 9960 04:07:38 -317.445607 0.000002 BFGS: 9961 04:07:39 -317.445607 0.000004 BFGS: 9962 04:07:40 -317.445607 0.000003 BFGS: 9963 04:07:40 -317.445607 0.000006 BFGS: 9964 04:07:41 -317.445607 0.000005 BFGS: 9965 04:07:42 -317.445607 0.000001 BFGS: 9966 04:07:42 -317.445607 0.000002 BFGS: 9967 04:07:43 -317.445607 0.000002 BFGS: 9968 04:07:44 -317.445607 0.000004 BFGS: 9969 04:07:45 -317.445607 0.000007 BFGS: 9970 04:07:46 -317.445607 0.000003 BFGS: 9971 04:07:47 -317.445607 0.000002 BFGS: 9972 04:07:48 -317.445607 0.000003 BFGS: 9973 04:07:49 -317.445607 0.000002 BFGS: 9974 04:07:50 -317.445607 0.000009 BFGS: 9975 04:07:51 -317.445607 0.000001 BFGS: 9976 04:07:52 -317.445607 0.000008 BFGS: 9977 04:07:53 -317.445607 0.000010 BFGS: 9978 04:07:54 -317.445607 0.000011 BFGS: 9979 04:07:55 -317.445607 0.000001 BFGS: 9980 04:07:55 -317.445607 0.000002 BFGS: 9981 04:07:56 -317.445607 0.000004 BFGS: 9982 04:07:57 -317.445607 0.000007 BFGS: 9983 04:07:58 -317.445607 0.000004 BFGS: 9984 04:07:59 -317.445607 0.000000 BFGS: 9985 04:07:59 -317.445607 0.000002 BFGS: 9986 04:08:00 -317.445607 0.000005 BFGS: 9987 04:08:01 -317.445607 0.000001 BFGS: 9988 04:08:01 -317.445607 0.000001 BFGS: 9989 04:08:02 -317.445607 0.000005 BFGS: 9990 04:08:03 -317.445607 0.000001 BFGS: 9991 04:08:04 -317.445607 0.000007 BFGS: 9992 04:08:04 -317.445607 0.000005 BFGS: 9993 04:08:05 -317.445607 0.000005 BFGS: 9994 04:08:07 -317.445607 0.000003 BFGS: 9995 04:08:08 -317.445607 0.000001 BFGS: 9996 04:08:09 -317.445607 0.000006 BFGS: 9997 04:08:10 -317.445607 0.000003 BFGS: 9998 04:08:11 -317.445607 0.000004 BFGS: 9999 04:08:11 -317.445607 0.000006 BFGS: 10000 04:08:13 -317.445607 0.000005 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.932735883817307e-06 eV/Angstrom Maximum stress component: 5.067682474406876e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.12269898 0.56938871 0.66948278] [0.87730102 0.43061129 0.33051722] [0.56872611 0.38546783 0.10018682] [0.43127389 0.61453217 0.89981318] [0.47351036 0.09152443 0.87304678] [0.52648964 0.90847557 0.12695322] [0.38175047 0.26568194 0.00865122] [0.61824953 0.73431806 0.99134878] [0.38345773 0.28294135 0.51400349] [0.61654227 0.71705865 0.48599651] [0.32644334 0.3389153 0.67188142] [0.67355666 0.6610847 0.32811858] [0.26545824 0.36978088 0.82964306] [0.73454176 0.63021912 0.17035694] [0.41763664 0.33962332 0.19259743] [0.58236336 0.66037668 0.80740257] [0.46921096 0.90333316 0.64912002] [0.53078904 0.09666684 0.35087998] [0.47156644 0.62492654 0.33711456] [0.52843356 0.37507346 0.66288544] [0.31782527 0.33081658 0.3323369 ] [0.68217473 0.66918342 0.6676631 ] [0.82148345 0.47703361 0.56107013] [0.17851655 0.52296639 0.43892987] [0.24280965 0.992798 0.42837766] [0.75719035 0.007202 0.57162234] [0.11812765 0.92875034 0.53828561] [0.88187235 0.07124966 0.46171439] [0.81094204 0.96393632 0.2933299 ] [0.18905796 0.03606368 0.7066701 ] [0.97139115 0.03445112 0.63893732] [0.02860885 0.96554888 0.36106268] [0.0986588 0.89096438 0.64036487] [0.9013412 0.10903562 0.35963513] [0.43248437 0.34754709 0.30341233] [0.56751563 0.65245291 0.69658767] [0.22494975 0.32828432 0.72037847] [0.77505025 0.67171568 0.27962153] [0.27984616 0.28349852 0.42672568] [0.72015384 0.71650148 0.57327432] [0.4270651 0.22386565 0.62412987] [0.5729349 0.77613435 0.37587013] [0.38552554 0.33539975 0.90270974] [0.61447446 0.66460025 0.09729026] [0.47077715 0.22772073 0.10763438] [0.52922285 0.77227927 0.89236562] [0.14144778 0.84986863 0.43913869] [0.85855222 0.15013137 0.56086131]] cellpar = Cell([[12.436540352934145, 0.05784273183716937, -0.018706659258664337], [0.9397590765371798, 4.882954106631748, 0.006272440768654278], [-3.346117304242138, 0.7788789077272293, 14.312685536207214]]) forces = [[ 9.75742495e-07 -3.55136088e-07 1.98817619e-06] [-9.75742495e-07 3.55136088e-07 -1.98817619e-06] [-6.07987374e-07 1.58057915e-07 -1.62242892e-06] [ 6.07987374e-07 -1.58057915e-07 1.62242892e-06] [-9.10630901e-08 -1.89646880e-08 2.02345090e-06] [ 9.10630901e-08 1.89646880e-08 -2.02345090e-06] [ 1.35793471e-06 -2.45223167e-07 -1.01531489e-07] [-1.35793471e-06 2.45223167e-07 1.01531489e-07] [ 6.91087993e-07 -1.01841760e-07 7.03424853e-07] [-6.91087993e-07 1.01841760e-07 -7.03424853e-07] [ 8.18417666e-07 -1.64409020e-07 2.78999312e-06] [-8.18417666e-07 1.64409020e-07 -2.78999312e-06] [ 1.59460712e-06 -2.87076516e-07 2.18744575e-06] [-1.59460712e-06 2.87076516e-07 -2.18744575e-06] [ 1.22437469e-06 -3.00671343e-07 -2.33475002e-06] [-1.22437469e-06 3.00671343e-07 2.33475002e-06] [-1.50117229e-07 -5.85538659e-08 2.28796800e-06] [ 1.50117229e-07 5.85538659e-08 -2.28796800e-06] [ 5.08564842e-07 -1.49420210e-07 -2.10155230e-06] [-5.08564842e-07 1.49420210e-07 2.10155230e-06] [ 1.18549193e-06 -1.94438502e-07 -1.63790501e-06] [-1.18549193e-06 1.94438502e-07 1.63790501e-06] [-6.10960384e-07 1.32935268e-07 2.78330329e-07] [ 6.10960384e-07 -1.32935268e-07 -2.78330329e-07] [ 9.02967519e-07 -2.20671218e-07 -4.33925945e-07] [-9.02967519e-07 2.20671218e-07 4.33925945e-07] [ 7.03906997e-07 -8.70451956e-08 9.17120897e-07] [-7.03906997e-07 8.70451956e-08 -9.17120897e-07] [-1.33685738e-06 1.06508537e-07 -2.37110492e-06] [ 1.33685738e-06 -1.06508537e-07 2.37110492e-06] [ 1.22449815e-07 -1.59405114e-08 1.32285644e-06] [-1.22449815e-07 1.59405114e-08 -1.32285644e-06] [-1.60876329e-06 3.70282387e-07 -3.57403061e-06] [ 1.60876329e-06 -3.70282387e-07 3.57403061e-06] [-1.93173881e-06 3.87085291e-07 4.65574462e-06] [ 1.93173881e-06 -3.87085291e-07 -4.65574462e-06] [-2.59278822e-06 4.71025112e-07 -4.93273588e-06] [ 2.59278822e-06 -4.71025112e-07 4.93273588e-06] [-1.81036802e-06 3.74113892e-07 9.63638502e-07] [ 1.81036802e-06 -3.74113892e-07 -9.63638502e-07] [-3.90997167e-07 1.27102795e-07 -4.14935760e-06] [ 3.90997167e-07 -1.27102795e-07 4.14935760e-06] [-2.37258362e-06 4.81860992e-07 -3.10197753e-06] [ 2.37258362e-06 -4.81860992e-07 3.10197753e-06] [-1.55390941e-06 3.38460404e-07 3.22556703e-06] [ 1.55390941e-06 -3.38460404e-07 -3.22556703e-06] [-1.10466603e-06 2.44898641e-07 7.69620976e-07] [ 1.10466603e-06 -2.44898641e-07 -7.69620976e-07]] stress = [ 5.06768247e-09 -1.09886326e-09 -2.29427057e-09 -1.66590646e-11 -1.22813416e-10 -8.47712445e-10] energy per atom = -6.51743703622008 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2