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_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 16:47:57 -923.654517 2.8568 BFGS: 1 16:47:57 -925.493283 1.1718 BFGS: 2 16:47:57 -925.939037 0.8518 BFGS: 3 16:47:57 -926.226016 0.7877 BFGS: 4 16:47:57 -926.315423 0.3588 BFGS: 5 16:47:57 -926.355288 0.2352 BFGS: 6 16:47:57 -926.375174 0.1631 BFGS: 7 16:47:57 -926.381710 0.1336 BFGS: 8 16:47:57 -926.385363 0.1270 BFGS: 9 16:47:58 -926.388002 0.1277 BFGS: 10 16:47:58 -926.391631 0.1279 BFGS: 11 16:47:58 -926.395485 0.1273 BFGS: 12 16:47:58 -926.399353 0.1240 BFGS: 13 16:47:58 -926.404147 0.1361 BFGS: 14 16:47:58 -926.409450 0.1412 BFGS: 15 16:47:58 -926.414993 0.1419 BFGS: 16 16:47:58 -926.421793 0.1310 BFGS: 17 16:47:59 -926.425593 0.1085 BFGS: 18 16:47:59 -926.427994 0.0911 BFGS: 19 16:47:59 -926.430030 0.0606 BFGS: 20 16:47:59 -926.432170 0.0817 BFGS: 21 16:47:59 -926.434036 0.0962 BFGS: 22 16:47:59 -926.435306 0.0787 BFGS: 23 16:47:59 -926.436764 0.0601 BFGS: 24 16:47:59 -926.438429 0.0583 BFGS: 25 16:47:59 -926.440014 0.0617 BFGS: 26 16:47:59 -926.441570 0.0637 BFGS: 27 16:47:59 -926.442974 0.0610 BFGS: 28 16:47:59 -926.444097 0.0505 BFGS: 29 16:48:00 -926.446056 0.0632 BFGS: 30 16:48:00 -926.447271 0.0743 BFGS: 31 16:48:00 -926.449045 0.0545 BFGS: 32 16:48:00 -926.449709 0.0607 BFGS: 33 16:48:00 -926.451000 0.0520 BFGS: 34 16:48:00 -926.451852 0.0371 BFGS: 35 16:48:01 -926.453074 0.0284 BFGS: 36 16:48:01 -926.453129 0.0305 BFGS: 37 16:48:01 -926.453548 0.0384 BFGS: 38 16:48:02 -926.454149 0.0441 BFGS: 39 16:48:02 -926.454600 0.0482 BFGS: 40 16:48:02 -926.454981 0.0433 BFGS: 41 16:48:03 -926.456562 0.0408 BFGS: 42 16:48:03 -926.457507 0.0395 BFGS: 43 16:48:03 -926.458976 0.0431 BFGS: 44 16:48:03 -926.459997 0.0453 BFGS: 45 16:48:03 -926.460279 0.0369 BFGS: 46 16:48:03 -926.460777 0.0280 BFGS: 47 16:48:04 -926.461607 0.0304 BFGS: 48 16:48:04 -926.462388 0.0306 BFGS: 49 16:48:04 -926.462764 0.0286 BFGS: 50 16:48:04 -926.463203 0.0317 BFGS: 51 16:48:04 -926.463406 0.0361 BFGS: 52 16:48:04 -926.463406 0.0407 BFGS: 53 16:48:04 -926.463659 0.0400 BFGS: 54 16:48:05 -926.463931 0.0345 BFGS: 55 16:48:05 -926.463861 0.0304 BFGS: 56 16:48:05 -926.464038 0.0243 BFGS: 57 16:48:05 -926.463822 0.0266 BFGS: 58 16:48:05 -926.464108 0.0268 BFGS: 59 16:48:06 -926.464428 0.0258 BFGS: 60 16:48:06 -926.464409 0.0294 BFGS: 61 16:48:06 -926.464722 0.0272 BFGS: 62 16:48:07 -926.464973 0.0280 BFGS: 63 16:48:07 -926.465203 0.0281 BFGS: 64 16:48:07 -926.465809 0.0275 BFGS: 65 16:48:08 -926.466064 0.0262 BFGS: 66 16:48:08 -926.466906 0.0245 BFGS: 67 16:48:08 -926.467072 0.0236 BFGS: 68 16:48:08 -926.467216 0.0208 BFGS: 69 16:48:09 -926.467207 0.0240 BFGS: 70 16:48:09 -926.467233 0.0261 BFGS: 71 16:48:10 -926.467503 0.0233 BFGS: 72 16:48:10 -926.467747 0.0234 BFGS: 73 16:48:10 -926.467979 0.0245 BFGS: 74 16:48:10 -926.467894 0.0239 BFGS: 75 16:48:10 -926.467790 0.0212 BFGS: 76 16:48:10 -926.468071 0.0248 BFGS: 77 16:48:10 -926.468263 0.0234 BFGS: 78 16:48:10 -926.467810 0.0216 BFGS: 79 16:48:10 -926.467967 0.0202 BFGS: 80 16:48:11 -926.468125 0.0215 BFGS: 81 16:48:11 -926.467930 0.0185 BFGS: 82 16:48:11 -926.468106 0.0227 BFGS: 83 16:48:11 -926.468308 0.0259 BFGS: 84 16:48:11 -926.468497 0.0267 BFGS: 85 16:48:11 -926.468306 0.0194 BFGS: 86 16:48:11 -926.468434 0.0152 BFGS: 87 16:48:11 -926.468813 0.0151 BFGS: 88 16:48:12 -926.468256 0.0140 BFGS: 89 16:48:12 -926.467987 0.0136 BFGS: 90 16:48:12 -926.467694 0.0120 BFGS: 91 16:48:12 -926.467782 0.0123 BFGS: 92 16:48:13 -926.467863 0.0135 BFGS: 93 16:48:13 -926.467994 0.0161 BFGS: 94 16:48:13 -926.468039 0.0185 BFGS: 95 16:48:13 -926.468515 0.0172 BFGS: 96 16:48:14 -926.468287 0.0140 BFGS: 97 16:48:14 -926.468130 0.0126 BFGS: 98 16:48:14 -926.468198 0.0130 BFGS: 99 16:48:14 -926.468315 0.0136 BFGS: 100 16:48:14 -926.467965 0.0160 BFGS: 101 16:48:14 -926.468378 0.0229 BFGS: 102 16:48:15 -926.468386 0.0252 BFGS: 103 16:48:15 -926.468580 0.0222 BFGS: 104 16:48:15 -926.468761 0.0267 BFGS: 105 16:48:15 -926.469046 0.0278 BFGS: 106 16:48:15 -926.469635 0.0219 BFGS: 107 16:48:15 -926.469797 0.0219 BFGS: 108 16:48:15 -926.469412 0.0171 BFGS: 109 16:48:16 -926.469182 0.0141 BFGS: 110 16:48:16 -926.468671 0.0130 BFGS: 111 16:48:16 -926.468753 0.0141 BFGS: 112 16:48:17 -926.468864 0.0145 BFGS: 113 16:48:17 -926.468992 0.0168 BFGS: 114 16:48:17 -926.468260 0.0199 BFGS: 115 16:48:17 -926.467378 0.0174 BFGS: 116 16:48:17 -926.467486 0.0178 BFGS: 117 16:48:17 -926.467382 0.0157 BFGS: 118 16:48:18 -926.466776 0.0112 BFGS: 119 16:48:18 -926.467226 0.0125 BFGS: 120 16:48:18 -926.467322 0.0128 BFGS: 121 16:48:18 -926.467104 0.0106 BFGS: 122 16:48:19 -926.467152 0.0101 BFGS: 123 16:48:19 -926.467546 0.0100 BFGS: 124 16:48:19 -926.467257 0.0110 BFGS: 125 16:48:19 -926.467602 0.0133 BFGS: 126 16:48:19 -926.467730 0.0128 BFGS: 127 16:48:20 -926.467436 0.0137 BFGS: 128 16:48:20 -926.467806 0.0146 BFGS: 129 16:48:20 -926.467341 0.0163 BFGS: 130 16:48:20 -926.467112 0.0162 BFGS: 131 16:48:20 -926.467191 0.0132 BFGS: 132 16:48:21 -926.467251 0.0103 BFGS: 133 16:48:21 -926.467313 0.0079 BFGS: 134 16:48:21 -926.467060 0.0071 BFGS: 135 16:48:21 -926.467022 0.0066 BFGS: 136 16:48:21 -926.467297 0.0075 BFGS: 137 16:48:21 -926.467506 0.0076 BFGS: 138 16:48:22 -926.467529 0.0078 BFGS: 139 16:48:22 -926.467897 0.0066 BFGS: 140 16:48:22 -926.467551 0.0054 BFGS: 141 16:48:22 -926.467573 0.0056 BFGS: 142 16:48:22 -926.467262 0.0048 BFGS: 143 16:48:22 -926.466948 0.0031 BFGS: 144 16:48:23 -926.466947 0.0033 BFGS: 145 16:48:23 -926.466943 0.0026 BFGS: 146 16:48:23 -926.467010 0.0030 BFGS: 147 16:48:23 -926.467014 0.0035 BFGS: 148 16:48:23 -926.466945 0.0038 BFGS: 149 16:48:23 -926.466960 0.0036 BFGS: 150 16:48:24 -926.466974 0.0038 BFGS: 151 16:48:24 -926.467046 0.0035 BFGS: 152 16:48:24 -926.466999 0.0030 BFGS: 153 16:48:24 -926.466997 0.0028 BFGS: 154 16:48:24 -926.466986 0.0032 BFGS: 155 16:48:24 -926.466997 0.0039 BFGS: 156 16:48:25 -926.467006 0.0040 BFGS: 157 16:48:25 -926.467032 0.0036 BFGS: 158 16:48:25 -926.467039 0.0033 BFGS: 159 16:48:25 -926.467052 0.0022 BFGS: 160 16:48:26 -926.467038 0.0017 BFGS: 161 16:48:26 -926.467049 0.0017 BFGS: 162 16:48:26 -926.467040 0.0014 BFGS: 163 16:48:26 -926.467046 0.0016 BFGS: 164 16:48:26 -926.467113 0.0019 BFGS: 165 16:48:26 -926.467068 0.0022 BFGS: 166 16:48:27 -926.467479 0.0019 BFGS: 167 16:48:27 -926.467751 0.0014 BFGS: 168 16:48:27 -926.467743 0.0014 BFGS: 169 16:48:27 -926.467747 0.0010 BFGS: 170 16:48:27 -926.467406 0.0010 BFGS: 171 16:48:28 -926.467395 0.0010 BFGS: 172 16:48:28 -926.467450 0.0010 BFGS: 173 16:48:28 -926.467741 0.0021 BFGS: 174 16:48:28 -926.467742 0.0015 BFGS: 175 16:48:28 -926.467739 0.0021 BFGS: 176 16:48:29 -926.467746 0.0025 BFGS: 177 16:48:29 -926.467751 0.0031 BFGS: 178 16:48:29 -926.467767 0.0022 BFGS: 179 16:48:29 -926.467766 0.0010 BFGS: 180 16:48:29 -926.467816 0.0004 BFGS: 181 16:48:29 -926.467759 0.0006 BFGS: 182 16:48:30 -926.467767 0.0003 BFGS: 183 16:48:30 -926.467767 0.0002 BFGS: 184 16:48:30 -926.467767 0.0003 BFGS: 185 16:48:30 -926.467824 0.0008 BFGS: 186 16:48:30 -926.468115 0.0004 BFGS: 187 16:48:30 -926.468117 0.0004 BFGS: 188 16:48:31 -926.468106 0.0003 BFGS: 189 16:48:31 -926.468114 0.0003 BFGS: 190 16:48:31 -926.468165 0.0004 BFGS: 191 16:48:31 -926.468110 0.0010 BFGS: 192 16:48:31 -926.468456 0.0008 BFGS: 193 16:48:32 -926.468449 0.0005 BFGS: 194 16:48:32 -926.468452 0.0002 BFGS: 195 16:48:32 -926.468452 0.0002 BFGS: 196 16:48:32 -926.468458 0.0002 BFGS: 197 16:48:32 -926.468456 0.0002 BFGS: 198 16:48:32 -926.468510 0.0005 BFGS: 199 16:48:32 -926.468458 0.0002 BFGS: 200 16:48:32 -926.468511 0.0004 BFGS: 201 16:48:32 -926.468450 0.0005 BFGS: 202 16:48:32 -926.468452 0.0004 BFGS: 203 16:48:33 -926.468442 0.0003 BFGS: 204 16:48:33 -926.468501 0.0001 BFGS: 205 16:48:33 -926.468502 0.0001 BFGS: 206 16:48:33 -926.468457 0.0003 BFGS: 207 16:48:33 -926.468455 0.0003 BFGS: 208 16:48:33 -926.468452 0.0001 BFGS: 209 16:48:33 -926.468446 0.0001 BFGS: 210 16:48:34 -926.468506 0.0006 BFGS: 211 16:48:34 -926.468504 0.0005 BFGS: 212 16:48:34 -926.468447 0.0002 BFGS: 213 16:48:34 -926.468447 0.0001 BFGS: 214 16:48:34 -926.468452 0.0002 BFGS: 215 16:48:34 -926.468449 0.0002 BFGS: 216 16:48:34 -926.468451 0.0002 BFGS: 217 16:48:34 -926.468451 0.0003 BFGS: 218 16:48:35 -926.468448 0.0002 BFGS: 219 16:48:35 -926.468446 0.0001 BFGS: 220 16:48:35 -926.468449 0.0001 BFGS: 221 16:48:35 -926.468453 0.0000 BFGS: 222 16:48:35 -926.468447 0.0000 BFGS: 223 16:48:35 -926.468449 0.0000 BFGS: 224 16:48:35 -926.468451 0.0000 BFGS: 225 16:48:36 -926.468454 0.0000 BFGS: 226 16:48:36 -926.468506 0.0004 BFGS: 227 16:48:36 -926.467434 0.0346 BFGS: 228 16:48:36 -926.468444 0.0000 BFGS: 229 16:48:36 -926.468450 0.0000 BFGS: 230 16:48:36 -926.468453 0.0000 BFGS: 231 16:48:36 -926.468501 0.0004 BFGS: 232 16:48:37 -926.468446 0.0000 BFGS: 233 16:48:37 -926.468502 0.0004 BFGS: 234 16:48:37 -926.468505 0.0004 BFGS: 235 16:48:37 -926.468457 0.0000 BFGS: 236 16:48:37 -926.468444 0.0000 BFGS: 237 16:48:37 -926.468447 0.0000 BFGS: 238 16:48:37 -926.468445 0.0000 BFGS: 239 16:48:38 -926.468444 0.0000 BFGS: 240 16:48:38 -926.468446 0.0000 BFGS: 241 16:48:38 -926.468443 0.0000 BFGS: 242 16:48:38 -926.468442 0.0000 BFGS: 243 16:48:38 -926.468504 0.0004 BFGS: 244 16:48:38 -926.468451 0.0000 BFGS: 245 16:48:38 -926.468444 0.0000 BFGS: 246 16:48:38 -926.468498 0.0004 BFGS: 247 16:48:39 -926.468497 0.0004 BFGS: 248 16:48:39 -926.468453 0.0000 BFGS: 249 16:48:39 -926.468444 0.0000 BFGS: 250 16:48:39 -926.468495 0.0004 BFGS: 251 16:48:39 -926.468443 0.0000 BFGS: 252 16:48:39 -926.468444 0.0000 BFGS: 253 16:48:39 -926.468503 0.0004 BFGS: 254 16:48:39 -926.468496 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0.0000 BFGS: 1758 16:54:20 -926.468445 0.0000 BFGS: 1759 16:54:20 -926.468502 0.0004 BFGS: 1760 16:54:20 -926.468497 0.0004 BFGS: 1761 16:54:20 -926.468447 0.0000 BFGS: 1762 16:54:21 -926.468444 0.0000 BFGS: 1763 16:54:21 -926.468447 0.0000 BFGS: 1764 16:54:21 -926.468446 0.0000 BFGS: 1765 16:54:21 -926.468445 0.0000 BFGS: 1766 16:54:21 -926.468446 0.0000 BFGS: 1767 16:54:21 -926.468444 0.0000 BFGS: 1768 16:54:21 -926.468448 0.0000 BFGS: 1769 16:54:22 -926.468445 0.0000 BFGS: 1770 16:54:22 -926.468446 0.0000 BFGS: 1771 16:54:22 -926.468446 0.0000 BFGS: 1772 16:54:22 -926.468447 0.0000 BFGS: 1773 16:54:22 -926.468499 0.0004 BFGS: 1774 16:54:22 -926.468444 0.0000 BFGS: 1775 16:54:22 -926.468446 0.0000 BFGS: 1776 16:54:23 -926.468445 0.0000 BFGS: 1777 16:54:23 -926.468447 0.0000 BFGS: 1778 16:54:23 -926.468446 0.0000 BFGS: 1779 16:54:23 -926.468448 0.0000 BFGS: 1780 16:54:24 -926.468447 0.0000 BFGS: 1781 16:54:24 -926.468499 0.0004 BFGS: 1782 16:54:24 -926.468446 0.0000 BFGS: 1783 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0.0000 BFGS: 1809 16:54:30 -926.468499 0.0004 BFGS: 1810 16:54:31 -926.468445 0.0000 BFGS: 1811 16:54:31 -926.468500 0.0004 BFGS: 1812 16:54:32 -926.468446 0.0000 BFGS: 1813 16:54:33 -926.468445 0.0000 BFGS: 1814 16:54:33 -926.468500 0.0004 BFGS: 1815 16:54:33 -926.468444 0.0000 BFGS: 1816 16:54:33 -926.468446 0.0000 BFGS: 1817 16:54:34 -926.468444 0.0000 BFGS: 1818 16:54:34 -926.468447 0.0000 BFGS: 1819 16:54:34 -926.468445 0.0000 BFGS: 1820 16:54:34 -926.468448 0.0000 BFGS: 1821 16:54:34 -926.468500 0.0004 BFGS: 1822 16:54:34 -926.468446 0.0000 BFGS: 1823 16:54:35 -926.468445 0.0000 BFGS: 1824 16:54:35 -926.468446 0.0000 BFGS: 1825 16:54:35 -926.468446 0.0000 BFGS: 1826 16:54:35 -926.468445 0.0000 BFGS: 1827 16:54:35 -926.468500 0.0004 BFGS: 1828 16:54:35 -926.468445 0.0000 BFGS: 1829 16:54:36 -926.468446 0.0000 BFGS: 1830 16:54:36 -926.468447 0.0000 BFGS: 1831 16:54:36 -926.468446 0.0000 BFGS: 1832 16:54:36 -926.468447 0.0000 BFGS: 1833 16:54:37 -926.468500 0.0004 BFGS: 1834 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0.0004 BFGS: 1860 16:54:42 -926.468446 0.0000 BFGS: 1861 16:54:42 -926.468445 0.0000 BFGS: 1862 16:54:42 -926.468445 0.0000 BFGS: 1863 16:54:43 -926.468448 0.0000 BFGS: 1864 16:54:43 -926.468445 0.0000 BFGS: 1865 16:54:43 -926.468446 0.0000 BFGS: 1866 16:54:43 -926.468446 0.0000 BFGS: 1867 16:54:43 -926.468447 0.0000 BFGS: 1868 16:54:44 -926.468445 0.0000 BFGS: 1869 16:54:44 -926.468448 0.0000 BFGS: 1870 16:54:44 -926.468446 0.0000 BFGS: 1871 16:54:44 -926.468502 0.0004 BFGS: 1872 16:54:44 -926.468445 0.0000 BFGS: 1873 16:54:44 -926.468447 0.0000 BFGS: 1874 16:54:44 -926.468446 0.0000 BFGS: 1875 16:54:45 -926.468446 0.0000 BFGS: 1876 16:54:45 -926.468445 0.0000 BFGS: 1877 16:54:45 -926.468447 0.0000 BFGS: 1878 16:54:46 -926.468445 0.0000 BFGS: 1879 16:54:46 -926.468448 0.0000 BFGS: 1880 16:54:46 -926.468445 0.0000 BFGS: 1881 16:54:47 -926.468503 0.0004 BFGS: 1882 16:54:47 -926.468498 0.0004 BFGS: 1883 16:54:47 -926.468446 0.0000 BFGS: 1884 16:54:47 -926.468499 0.0004 BFGS: 1885 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0.0000 BFGS: 1962 16:55:09 -926.468500 0.0004 BFGS: 1963 16:55:10 -926.468445 0.0000 BFGS: 1964 16:55:10 -926.468444 0.0000 BFGS: 1965 16:55:10 -926.468447 0.0000 BFGS: 1966 16:55:11 -926.468446 0.0000 BFGS: 1967 16:55:11 -926.468446 0.0000 BFGS: 1968 16:55:12 -926.468444 0.0000 BFGS: 1969 16:55:12 -926.468447 0.0000 BFGS: 1970 16:55:12 -926.468446 0.0000 BFGS: 1971 16:55:13 -926.468446 0.0000 BFGS: 1972 16:55:13 -926.468444 0.0000 BFGS: 1973 16:55:14 -926.468447 0.0000 BFGS: 1974 16:55:14 -926.468446 0.0000 BFGS: 1975 16:55:15 -926.468447 0.0000 BFGS: 1976 16:55:15 -926.468443 0.0000 BFGS: 1977 16:55:16 -926.468449 0.0000 BFGS: 1978 16:55:16 -926.468444 0.0000 BFGS: 1979 16:55:16 -926.468448 0.0000 BFGS: 1980 16:55:17 -926.468444 0.0000 BFGS: 1981 16:55:17 -926.468448 0.0000 BFGS: 1982 16:55:18 -926.468445 0.0000 BFGS: 1983 16:55:18 -926.468447 0.0000 BFGS: 1984 16:55:19 -926.468447 0.0000 BFGS: 1985 16:55:19 -926.468444 0.0000 BFGS: 1986 16:55:20 -926.468447 0.0000 BFGS: 1987 16:55:21 -926.468445 0.0000 BFGS: 1988 16:55:21 -926.468448 0.0000 BFGS: 1989 16:55:21 -926.468445 0.0000 BFGS: 1990 16:55:22 -926.468447 0.0000 BFGS: 1991 16:55:22 -926.468498 0.0004 BFGS: 1992 16:55:22 -926.468447 0.0000 BFGS: 1993 16:55:23 -926.468443 0.0000 BFGS: 1994 16:55:23 -926.468448 0.0000 BFGS: 1995 16:55:23 -926.468445 0.0000 BFGS: 1996 16:55:23 -926.468447 0.0000 BFGS: 1997 16:55:24 -926.468445 0.0000 BFGS: 1998 16:55:24 -926.468446 0.0000 BFGS: 1999 16:55:25 -926.468446 0.0000 BFGS: 2000 16:55:25 -926.468447 0.0000 BFGS: 2001 16:55:26 -926.468445 0.0000 BFGS: 2002 16:55:26 -926.468448 0.0000 BFGS: 2003 16:55:26 -926.468444 0.0000 BFGS: 2004 16:55:27 -926.468447 0.0000 BFGS: 2005 16:55:27 -926.468444 0.0000 BFGS: 2006 16:55:28 -926.468447 0.0000 BFGS: 2007 16:55:28 -926.468447 0.0000 BFGS: 2008 16:55:29 -926.468444 0.0000 BFGS: 2009 16:55:29 -926.468446 0.0000 BFGS: 2010 16:55:29 -926.468446 0.0000 BFGS: 2011 16:55:29 -926.468446 0.0000 BFGS: 2012 16:55:30 -926.468444 0.0000 BFGS: 2013 16:55:30 -926.468500 0.0004 BFGS: 2014 16:55:30 -926.468444 0.0000 BFGS: 2015 16:55:31 -926.468447 0.0000 BFGS: 2016 16:55:31 -926.468446 0.0000 BFGS: 2017 16:55:31 -926.468502 0.0004 BFGS: 2018 16:55:31 -926.468443 0.0000 BFGS: 2019 16:55:32 -926.468501 0.0004 BFGS: 2020 16:55:32 -926.468499 0.0004 BFGS: 2021 16:55:32 -926.468497 0.0004 BFGS: 2022 16:55:33 -926.468445 0.0000 BFGS: 2023 16:55:33 -926.468448 0.0000 BFGS: 2024 16:55:34 -926.468443 0.0000 BFGS: 2025 16:55:34 -926.468445 0.0000 BFGS: 2026 16:55:34 -926.468502 0.0004 BFGS: 2027 16:55:35 -926.468443 0.0000 BFGS: 2028 16:55:35 -926.468447 0.0000 BFGS: 2029 16:55:36 -926.468445 0.0000 BFGS: 2030 16:55:36 -926.468446 0.0000 BFGS: 2031 16:55:36 -926.468446 0.0000 BFGS: 2032 16:55:37 -926.468445 0.0000 BFGS: 2033 16:55:38 -926.468446 0.0000 BFGS: 2034 16:55:38 -926.468446 0.0000 BFGS: 2035 16:55:38 -926.468447 0.0000 BFGS: 2036 16:55:39 -926.468443 0.0000 BFGS: 2037 16:55:39 -926.468450 0.0000 BFGS: 2038 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17:29:51 -926.468505 0.0004 BFGS: 9944 17:29:51 -926.468448 0.0000 BFGS: 9945 17:29:51 -926.468449 0.0000 BFGS: 9946 17:29:51 -926.468447 0.0000 BFGS: 9947 17:29:52 -926.468451 0.0000 BFGS: 9948 17:29:52 -926.468502 0.0004 BFGS: 9949 17:29:52 -926.468449 0.0000 BFGS: 9950 17:29:52 -926.468449 0.0000 BFGS: 9951 17:29:53 -926.468448 0.0000 BFGS: 9952 17:29:53 -926.468451 0.0000 BFGS: 9953 17:29:53 -926.468503 0.0004 BFGS: 9954 17:29:54 -926.468449 0.0000 BFGS: 9955 17:29:54 -926.468450 0.0000 BFGS: 9956 17:29:54 -926.468447 0.0000 BFGS: 9957 17:29:54 -926.468450 0.0000 BFGS: 9958 17:29:55 -926.468501 0.0004 BFGS: 9959 17:29:55 -926.468449 0.0000 BFGS: 9960 17:29:55 -926.468449 0.0000 BFGS: 9961 17:29:55 -926.468449 0.0000 BFGS: 9962 17:29:56 -926.468450 0.0000 BFGS: 9963 17:29:56 -926.468449 0.0000 BFGS: 9964 17:29:56 -926.468449 0.0000 BFGS: 9965 17:29:57 -926.468450 0.0000 BFGS: 9966 17:29:57 -926.468448 0.0000 BFGS: 9967 17:29:57 -926.468450 0.0000 BFGS: 9968 17:29:57 -926.468447 0.0000 BFGS: 9969 17:29:58 -926.468504 0.0004 BFGS: 9970 17:29:58 -926.468449 0.0000 BFGS: 9971 17:29:58 -926.468449 0.0000 BFGS: 9972 17:29:58 -926.468447 0.0000 BFGS: 9973 17:29:58 -926.468451 0.0000 BFGS: 9974 17:29:59 -926.468449 0.0000 BFGS: 9975 17:29:59 -926.468449 0.0000 BFGS: 9976 17:29:59 -926.468449 0.0000 BFGS: 9977 17:29:59 -926.468450 0.0000 BFGS: 9978 17:29:59 -926.468502 0.0004 BFGS: 9979 17:30:00 -926.468449 0.0000 BFGS: 9980 17:30:00 -926.468449 0.0000 BFGS: 9981 17:30:00 -926.468449 0.0000 BFGS: 9982 17:30:00 -926.468449 0.0000 BFGS: 9983 17:30:00 -926.468451 0.0000 BFGS: 9984 17:30:01 -926.468448 0.0000 BFGS: 9985 17:30:01 -926.468504 0.0004 BFGS: 9986 17:30:01 -926.468447 0.0000 BFGS: 9987 17:30:01 -926.468503 0.0004 BFGS: 9988 17:30:01 -926.468450 0.0000 BFGS: 9989 17:30:02 -926.468448 0.0000 BFGS: 9990 17:30:02 -926.468449 0.0000 BFGS: 9991 17:30:02 -926.468447 0.0000 BFGS: 9992 17:30:02 -926.468503 0.0004 BFGS: 9993 17:30:02 -926.468448 0.0000 BFGS: 9994 17:30:02 -926.468504 0.0004 BFGS: 9995 17:30:02 -926.468502 0.0004 BFGS: 9996 17:30:02 -926.468449 0.0000 BFGS: 9997 17:30:03 -926.468450 0.0000 BFGS: 9998 17:30:03 -926.468450 0.0000 BFGS: 9999 17:30:03 -926.468447 0.0000 BFGS: 10000 17:30:04 -926.468449 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.5369435102571436e-06 eV/Angstrom Maximum stress component: 1.0137663062873702e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[2.32896382e-01 3.77293287e-01 6.55556153e-01] [7.67103618e-01 6.22706713e-01 3.44443847e-01] [5.07205471e-01 8.54962156e-01 1.06050162e-01] [4.92794529e-01 1.45037844e-01 8.93949838e-01] [3.32348837e-01 6.67650613e-01 5.08658754e-07] [6.67651163e-01 3.32349387e-01 9.99999491e-01] [1.45037652e-01 4.92793602e-01 8.93950585e-01] [8.54962348e-01 5.07206398e-01 1.06049415e-01] [4.03632671e-01 8.13426676e-01 7.61718480e-01] [5.96367329e-01 1.86573324e-01 2.38281520e-01] [3.60164445e-01 9.96127944e-01 6.22092999e-01] [6.39835555e-01 3.87205593e-03 3.77907001e-01] [4.48904972e-01 8.50142424e-01 4.34795887e-01] [5.51095028e-01 1.49857576e-01 5.65204113e-01] [3.87201245e-03 6.39835342e-01 3.77907693e-01] [9.96127988e-01 3.60164658e-01 6.22092307e-01] [1.86573083e-01 5.96366276e-01 2.38282515e-01] [8.13426917e-01 4.03633724e-01 7.61717485e-01] [1.49857659e-01 5.51095722e-01 5.65205869e-01] [8.50142341e-01 4.48904278e-01 4.34794131e-01] [2.29403987e-01 7.70595966e-01 4.99999901e-01] [7.70596013e-01 2.29404034e-01 5.00000099e-01] [4.63848475e-01 3.17589525e-01 1.16895555e-01] [5.36151525e-01 6.82410475e-01 8.83104445e-01] [3.17589630e-01 4.63847824e-01 1.16895750e-01] [6.82410370e-01 5.36152176e-01 8.83104250e-01] [3.77293462e-01 2.32896723e-01 6.55556901e-01] [6.22706538e-01 7.67103277e-01 3.44443099e-01] [4.64171593e-01 4.64171637e-01 7.33461992e-01] [5.35828407e-01 5.35828363e-01 2.66538008e-01] [3.80215936e-01 3.80215153e-01 4.10249967e-01] [6.19784064e-01 6.19784847e-01 5.89750033e-01] [3.59672554e-01 3.59672686e-01 6.16063151e-01] [6.40327446e-01 6.40327314e-01 3.83936849e-01] [4.21266480e-01 4.21266186e-01 2.21344583e-01] [5.78733520e-01 5.78733814e-01 7.78655417e-01] [1.41762114e-01 6.43926459e-01 4.20514495e-01] [8.58237886e-01 3.56073541e-01 5.79485505e-01] [3.56073307e-01 8.58237933e-01 5.79486198e-01] [6.43926693e-01 1.41762067e-01 4.20513802e-01] [1.28756325e-01 4.40821006e-01 6.85147974e-01] [8.71243675e-01 5.59178994e-01 3.14852026e-01] [2.40613968e-01 5.54511899e-01 6.31585808e-02] [7.59386032e-01 4.45488101e-01 9.36841419e-01] [4.45487172e-01 7.59385806e-01 9.36842190e-01] [5.54512828e-01 2.40614194e-01 6.31578102e-02] [5.59179222e-01 8.71243725e-01 3.14852338e-01] [4.40820778e-01 1.28756275e-01 6.85147662e-01]] cellpar = Cell([[11.695760976553226, 0.01107194117269581, 0.12797443507056178], [-3.018983180103892, 11.300104969555171, -0.03068695479991241], [-0.7332993636893596, -0.8515688347738789, 7.418603063161414]]) forces = [[-2.63973886e-07 -6.68861669e-08 5.66501913e-08] [ 2.63973886e-07 6.68861669e-08 -5.66501913e-08] [ 3.79896874e-07 -1.91059532e-07 6.42802432e-08] [-3.79896874e-07 1.91059532e-07 -6.42802432e-08] [ 7.57252007e-07 3.60386749e-07 1.00818621e-07] [-7.57252007e-07 -3.60386749e-07 -1.00818621e-07] [-8.46085710e-07 -3.33946063e-07 -1.70146009e-07] [ 8.46085710e-07 3.33946063e-07 1.70146009e-07] [ 7.08031408e-07 7.88873589e-08 2.13119573e-07] [-7.08031408e-07 -7.88873589e-08 -2.13119573e-07] [ 5.04509262e-07 4.22509798e-07 1.51334515e-07] [-5.04509262e-07 -4.22509798e-07 -1.51334515e-07] [ 7.32061858e-07 7.86317997e-08 1.66908063e-07] [-7.32061858e-07 -7.86317997e-08 -1.66908063e-07] [ 2.83468419e-08 -1.12117864e-07 -1.03525930e-08] [-2.83468419e-08 1.12117864e-07 1.03525930e-08] [-6.27327321e-07 -3.16168707e-08 -1.33402307e-07] [ 6.27327321e-07 3.16168707e-08 1.33402307e-07] [-1.11213472e-06 -8.92943081e-08 -3.80225561e-08] [ 1.11213472e-06 8.92943081e-08 3.80225561e-08] [-3.28223411e-07 -1.32608207e-08 4.26098602e-08] [ 3.28223411e-07 1.32608207e-08 -4.26098602e-08] [ 3.78685727e-07 -8.05702633e-09 -4.41384153e-08] [-3.78685727e-07 8.05702633e-09 4.41384153e-08] [ 8.71582014e-07 1.84725655e-07 2.23480829e-08] [-8.71582014e-07 -1.84725655e-07 -2.23480829e-08] [ 1.18329748e-06 3.09481979e-07 1.20649180e-08] [-1.18329748e-06 -3.09481979e-07 -1.20649180e-08] [ 7.50927832e-07 1.55840362e-07 -1.66003989e-07] [-7.50927832e-07 -1.55840362e-07 1.66003989e-07] [ 1.73204913e-06 3.80166849e-07 3.91399304e-07] [-1.73204913e-06 -3.80166849e-07 -3.91399304e-07] [-3.53694351e-06 2.14675820e-07 -3.99189181e-07] [ 3.53694351e-06 -2.14675820e-07 3.99189181e-07] [-2.21228947e-06 -2.01607295e-07 -3.85457398e-07] [ 2.21228947e-06 2.01607295e-07 3.85457398e-07] [ 1.76672163e-06 2.48295610e-07 1.15993106e-07] [-1.76672163e-06 -2.48295610e-07 -1.15993106e-07] [-9.51200912e-07 -3.95150503e-08 -4.40897806e-07] [ 9.51200912e-07 3.95150503e-08 4.40897806e-07] [ 2.16509627e-06 4.26814218e-07 1.04397953e-07] [-2.16509627e-06 -4.26814218e-07 -1.04397953e-07] [ 4.48856333e-07 -8.45224631e-08 1.81491302e-07] [-4.48856333e-07 8.45224631e-08 -1.81491302e-07] [-1.44811454e-06 -1.02280699e-07 -1.20012828e-07] [ 1.44811454e-06 1.02280699e-07 1.20012828e-07] [ 9.84331512e-08 1.45268427e-06 4.26983835e-08] [-9.84331512e-08 -1.45268427e-06 -4.26983835e-08]] stress = [ 1.01376631e-08 1.82910153e-09 3.54057355e-09 5.69586260e-10 -3.53149760e-10 8.93979852e-10] energy per atom = -19.301426012370985 =============================================== ==== 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 17:30:08 -890.532122 5.9121 BFGS: 1 17:30:08 -896.713236 3.8232 BFGS: 2 17:30:09 -899.267112 1.6824 BFGS: 3 17:30:09 -899.937114 0.7882 BFGS: 4 17:30:09 -900.016948 0.5981 BFGS: 5 17:30:09 -900.222810 0.4767 BFGS: 6 17:30:09 -900.323137 0.4485 BFGS: 7 17:30:09 -900.404379 0.2754 BFGS: 8 17:30:09 -900.421768 0.2213 BFGS: 9 17:30:10 -900.430523 0.2100 BFGS: 10 17:30:10 -900.442086 0.1886 BFGS: 11 17:30:10 -900.458340 0.2002 BFGS: 12 17:30:10 -900.469048 0.1471 BFGS: 13 17:30:10 -900.474172 0.1415 BFGS: 14 17:30:10 -900.477048 0.1364 BFGS: 15 17:30:10 -900.480321 0.1294 BFGS: 16 17:30:10 -900.484363 0.1239 BFGS: 17 17:30:10 -900.487732 0.1204 BFGS: 18 17:30:10 -900.491872 0.1197 BFGS: 19 17:30:11 -900.500326 0.1729 BFGS: 20 17:30:11 -900.510243 0.2220 BFGS: 21 17:30:11 -900.521504 0.2514 BFGS: 22 17:30:11 -900.533147 0.2670 BFGS: 23 17:30:11 -900.544508 0.2729 BFGS: 24 17:30:11 -900.556041 0.2717 BFGS: 25 17:30:11 -900.574203 0.2650 BFGS: 26 17:30:11 -900.585357 0.2549 BFGS: 27 17:30:11 -900.596301 0.2412 BFGS: 28 17:30:11 -900.606779 0.2252 BFGS: 29 17:30:11 -900.616571 0.2073 BFGS: 30 17:30:11 -900.624304 0.1880 BFGS: 31 17:30:11 -900.631405 0.1677 BFGS: 32 17:30:12 -900.637499 0.1575 BFGS: 33 17:30:12 -900.643105 0.1602 BFGS: 34 17:30:12 -900.647907 0.1627 BFGS: 35 17:30:12 -900.651909 0.1652 BFGS: 36 17:30:12 -900.655188 0.1674 BFGS: 37 17:30:12 -900.658539 0.1694 BFGS: 38 17:30:12 -900.660922 0.1711 BFGS: 39 17:30:12 -900.663817 0.1726 BFGS: 40 17:30:12 -900.666821 0.1737 BFGS: 41 17:30:12 -900.669416 0.1745 BFGS: 42 17:30:12 -900.673505 0.1749 BFGS: 43 17:30:12 -900.676637 0.1749 BFGS: 44 17:30:13 -900.680438 0.1747 BFGS: 45 17:30:13 -900.685153 0.1742 BFGS: 46 17:30:13 -900.690337 0.1734 BFGS: 47 17:30:13 -900.696084 0.1724 BFGS: 48 17:30:13 -900.702544 0.1713 BFGS: 49 17:30:13 -900.708334 0.1698 BFGS: 50 17:30:13 -900.715115 0.1683 BFGS: 51 17:30:13 -900.720773 0.1720 BFGS: 52 17:30:13 -900.726900 0.1768 BFGS: 53 17:30:14 -900.733252 0.1804 BFGS: 54 17:30:14 -900.739680 0.1831 BFGS: 55 17:30:14 -900.747115 0.1850 BFGS: 56 17:30:14 -900.753522 0.1859 BFGS: 57 17:30:14 -900.759771 0.1859 BFGS: 58 17:30:14 -900.766657 0.1854 BFGS: 59 17:30:15 -900.773858 0.1840 BFGS: 60 17:30:15 -900.780357 0.1819 BFGS: 61 17:30:15 -900.787047 0.1792 BFGS: 62 17:30:15 -900.793912 0.1760 BFGS: 63 17:30:15 -900.800509 0.1721 BFGS: 64 17:30:16 -900.806529 0.1739 BFGS: 65 17:30:16 -900.812170 0.1766 BFGS: 66 17:30:16 -900.818284 0.1791 BFGS: 67 17:30:16 -900.824275 0.1816 BFGS: 68 17:30:16 -900.829521 0.1840 BFGS: 69 17:30:16 -900.834484 0.1863 BFGS: 70 17:30:16 -900.840362 0.1885 BFGS: 71 17:30:16 -900.845288 0.1906 BFGS: 72 17:30:16 -900.849924 0.1925 BFGS: 73 17:30:17 -900.855022 0.1944 BFGS: 74 17:30:17 -900.861001 0.1963 BFGS: 75 17:30:17 -900.866264 0.1980 BFGS: 76 17:30:17 -900.871740 0.1997 BFGS: 77 17:30:17 -900.877318 0.2013 BFGS: 78 17:30:18 -900.881871 0.2028 BFGS: 79 17:30:18 -900.886774 0.2041 BFGS: 80 17:30:18 -900.892730 0.2054 BFGS: 81 17:30:18 -900.897734 0.2067 BFGS: 82 17:30:18 -900.902716 0.2078 BFGS: 83 17:30:18 -900.907212 0.2089 BFGS: 84 17:30:18 -900.913015 0.2099 BFGS: 85 17:30:18 -900.918352 0.2108 BFGS: 86 17:30:19 -900.923315 0.2116 BFGS: 87 17:30:19 -900.928926 0.2124 BFGS: 88 17:30:19 -900.934057 0.2131 BFGS: 89 17:30:19 -900.939422 0.2138 BFGS: 90 17:30:19 -900.945618 0.2145 BFGS: 91 17:30:20 -900.951543 0.2151 BFGS: 92 17:30:20 -900.956477 0.2157 BFGS: 93 17:30:20 -900.962055 0.2161 BFGS: 94 17:30:20 -900.967746 0.2166 BFGS: 95 17:30:20 -900.973925 0.2171 BFGS: 96 17:30:20 -900.979483 0.2175 BFGS: 97 17:30:20 -900.985967 0.2179 BFGS: 98 17:30:20 -900.991381 0.2183 BFGS: 99 17:30:20 -900.997174 0.2186 BFGS: 100 17:30:20 -901.003104 0.2189 BFGS: 101 17:30:21 -901.009004 0.2191 BFGS: 102 17:30:21 -901.015320 0.2194 BFGS: 103 17:30:21 -901.021714 0.2197 BFGS: 104 17:30:21 -901.028087 0.2199 BFGS: 105 17:30:21 -901.033868 0.2201 BFGS: 106 17:30:21 -901.040048 0.2203 BFGS: 107 17:30:21 -901.045924 0.2205 BFGS: 108 17:30:21 -901.052473 0.2206 BFGS: 109 17:30:22 -901.059695 0.2208 BFGS: 110 17:30:22 -901.067341 0.2210 BFGS: 111 17:30:22 -901.073710 0.2211 BFGS: 112 17:30:22 -901.080567 0.2212 BFGS: 113 17:30:22 -901.087375 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17:47:21 -921.133637 0.0000 BFGS: 9858 17:47:21 -921.133637 0.0000 BFGS: 9859 17:47:21 -921.133638 0.0000 BFGS: 9860 17:47:21 -921.133640 0.0000 BFGS: 9861 17:47:21 -921.133636 0.0000 BFGS: 9862 17:47:22 -921.133635 0.0000 BFGS: 9863 17:47:22 -921.133640 0.0000 BFGS: 9864 17:47:22 -921.133637 0.0000 BFGS: 9865 17:47:22 -921.133639 0.0000 BFGS: 9866 17:47:22 -921.133636 0.0000 BFGS: 9867 17:47:22 -921.133640 0.0000 BFGS: 9868 17:47:22 -921.133637 0.0000 BFGS: 9869 17:47:22 -921.133635 0.0000 BFGS: 9870 17:47:22 -921.133637 0.0000 BFGS: 9871 17:47:22 -921.133640 0.0000 BFGS: 9872 17:47:22 -921.133636 0.0000 BFGS: 9873 17:47:22 -921.133636 0.0000 BFGS: 9874 17:47:22 -921.133636 0.0000 BFGS: 9875 17:47:22 -921.133638 0.0000 BFGS: 9876 17:47:23 -921.133637 0.0000 BFGS: 9877 17:47:23 -921.133637 0.0000 BFGS: 9878 17:47:23 -921.133639 0.0000 BFGS: 9879 17:47:23 -921.133638 0.0000 BFGS: 9880 17:47:23 -921.133637 0.0000 BFGS: 9881 17:47:23 -921.133638 0.0000 BFGS: 9882 17:47:23 -921.133638 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17:47:25 -921.133639 0.0000 BFGS: 9909 17:47:25 -921.133635 0.0000 BFGS: 9910 17:47:25 -921.133639 0.0000 BFGS: 9911 17:47:25 -921.133638 0.0000 BFGS: 9912 17:47:25 -921.133639 0.0000 BFGS: 9913 17:47:25 -921.133637 0.0000 BFGS: 9914 17:47:25 -921.133638 0.0000 BFGS: 9915 17:47:25 -921.133636 0.0000 BFGS: 9916 17:47:25 -921.133638 0.0000 BFGS: 9917 17:47:25 -921.133636 0.0000 BFGS: 9918 17:47:25 -921.133639 0.0000 BFGS: 9919 17:47:25 -921.133637 0.0000 BFGS: 9920 17:47:25 -921.133640 0.0000 BFGS: 9921 17:47:26 -921.133634 0.0000 BFGS: 9922 17:47:26 -921.133640 0.0000 BFGS: 9923 17:47:26 -921.133639 0.0000 BFGS: 9924 17:47:26 -921.133635 0.0000 BFGS: 9925 17:47:26 -921.133636 0.0000 BFGS: 9926 17:47:26 -921.133638 0.0000 BFGS: 9927 17:47:26 -921.133638 0.0000 BFGS: 9928 17:47:26 -921.133638 0.0000 BFGS: 9929 17:47:26 -921.133639 0.0000 BFGS: 9930 17:47:26 -921.133638 0.0000 BFGS: 9931 17:47:26 -921.133634 0.0000 BFGS: 9932 17:47:26 -921.133637 0.0000 BFGS: 9933 17:47:26 -921.133638 0.0000 BFGS: 9934 17:47:26 -921.133637 0.0000 BFGS: 9935 17:47:26 -921.133638 0.0000 BFGS: 9936 17:47:27 -921.133638 0.0000 BFGS: 9937 17:47:27 -921.133636 0.0000 BFGS: 9938 17:47:27 -921.133640 0.0000 BFGS: 9939 17:47:27 -921.133638 0.0000 BFGS: 9940 17:47:27 -921.133635 0.0000 BFGS: 9941 17:47:27 -921.133639 0.0000 BFGS: 9942 17:47:27 -921.133637 0.0000 BFGS: 9943 17:47:27 -921.133638 0.0000 BFGS: 9944 17:47:27 -921.133638 0.0000 BFGS: 9945 17:47:27 -921.133639 0.0000 BFGS: 9946 17:47:27 -921.133635 0.0000 BFGS: 9947 17:47:27 -921.133639 0.0000 BFGS: 9948 17:47:27 -921.133639 0.0000 BFGS: 9949 17:47:28 -921.133638 0.0000 BFGS: 9950 17:47:28 -921.133634 0.0000 BFGS: 9951 17:47:28 -921.133637 0.0000 BFGS: 9952 17:47:28 -921.133640 0.0000 BFGS: 9953 17:47:28 -921.133638 0.0000 BFGS: 9954 17:47:28 -921.133636 0.0000 BFGS: 9955 17:47:28 -921.133637 0.0000 BFGS: 9956 17:47:28 -921.133638 0.0000 BFGS: 9957 17:47:28 -921.133638 0.0000 BFGS: 9958 17:47:28 -921.133637 0.0000 BFGS: 9959 17:47:28 -921.133641 0.0000 BFGS: 9960 17:47:28 -921.133637 0.0000 BFGS: 9961 17:47:28 -921.133637 0.0000 BFGS: 9962 17:47:28 -921.133636 0.0000 BFGS: 9963 17:47:28 -921.133640 0.0000 BFGS: 9964 17:47:29 -921.133638 0.0000 BFGS: 9965 17:47:29 -921.133634 0.0000 BFGS: 9966 17:47:29 -921.133638 0.0000 BFGS: 9967 17:47:29 -921.133640 0.0000 BFGS: 9968 17:47:29 -921.133637 0.0000 BFGS: 9969 17:47:29 -921.133638 0.0000 BFGS: 9970 17:47:29 -921.133636 0.0000 BFGS: 9971 17:47:29 -921.133639 0.0000 BFGS: 9972 17:47:29 -921.133635 0.0000 BFGS: 9973 17:47:29 -921.133641 0.0000 BFGS: 9974 17:47:29 -921.133638 0.0000 BFGS: 9975 17:47:29 -921.133638 0.0000 BFGS: 9976 17:47:29 -921.133634 0.0000 BFGS: 9977 17:47:29 -921.133638 0.0000 BFGS: 9978 17:47:29 -921.133639 0.0000 BFGS: 9979 17:47:30 -921.133637 0.0000 BFGS: 9980 17:47:30 -921.133636 0.0000 BFGS: 9981 17:47:30 -921.133638 0.0000 BFGS: 9982 17:47:30 -921.133640 0.0000 BFGS: 9983 17:47:30 -921.133636 0.0000 BFGS: 9984 17:47:30 -921.133639 0.0000 BFGS: 9985 17:47:30 -921.133638 0.0000 BFGS: 9986 17:47:30 -921.133636 0.0000 BFGS: 9987 17:47:30 -921.133636 0.0000 BFGS: 9988 17:47:30 -921.133638 0.0000 BFGS: 9989 17:47:31 -921.133638 0.0000 BFGS: 9990 17:47:31 -921.133636 0.0000 BFGS: 9991 17:47:31 -921.133636 0.0000 BFGS: 9992 17:47:31 -921.133638 0.0000 BFGS: 9993 17:47:31 -921.133641 0.0000 BFGS: 9994 17:47:31 -921.133634 0.0000 BFGS: 9995 17:47:31 -921.133637 0.0000 BFGS: 9996 17:47:31 -921.133636 0.0000 BFGS: 9997 17:47:31 -921.133639 0.0000 BFGS: 9998 17:47:31 -921.133639 0.0000 BFGS: 9999 17:47:31 -921.133637 0.0000 BFGS: 10000 17:47:31 -921.133640 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.750575037092161e-07 eV/Angstrom Maximum stress component: 4.5509642842101725e-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 = [[0.77273491 0.8955074 0.48509125] [0.22726509 0.1044926 0.51490875] [0.54556059 0.77297837 0.49764884] [0.45443941 0.22702163 0.50235116] [0.6853307 0.91073929 0.80778739] [0.3146693 0.08926071 0.19221261] [0.61888553 0.09598582 0.60105482] [0.38111447 0.90401418 0.39894518] [0.83373328 0.4269354 0.69367343] [0.16626672 0.5730646 0.30632657] [0.99465402 0.8509428 0.37868272] [0.00534598 0.1490572 0.62131728] [0.76268176 0.69496035 0.9050775 ] [0.23731824 0.30503965 0.0949225 ] [0.91076011 0.90522707 0.74291984] [0.08923989 0.09477293 0.25708016] [0.89528267 0.92636464 0.10196081] [0.10471733 0.07363536 0.89803919] [0.85325758 0.12636755 0.95253939] [0.14674242 0.87363245 0.04746061] [0.62182189 0.40491226 0.78310266] [0.37817811 0.59508774 0.21689734] [0.68148143 0.34173295 0.44171619] [0.31851857 0.65826705 0.55828381] [0.84492338 0.62410499 0.48331722] [0.15507662 0.37589501 0.51668278] [0.00430722 0.32353261 0.96595168] [0.99569278 0.67646739 0.03404832] [0.7890972 0.42434085 0.03960326] [0.2109028 0.57565915 0.96039674] [0.89281596 0.34131038 0.3034044 ] [0.10718404 0.65868962 0.6965956 ] [0.81880685 0.42938987 0.47639016] [0.18119315 0.57061013 0.52360984] [0.58638947 0.27081011 0.58326879] [0.41361053 0.72918989 0.41673121] [0.80521635 0.89925089 0.92048169] [0.19478365 0.10074911 0.07951831] [0.88758945 0.82052612 0.5151885 ] [0.11241055 0.17947388 0.4848115 ] [0.01272195 0.87717696 0.1687101 ] [0.98727805 0.12282304 0.8312899 ] [0.88420452 0.32305165 0.0821597 ] [0.11579548 0.67694835 0.9178403 ] [0.65140458 0.91837627 0.59923177] [0.34859542 0.08162373 0.40076823] [0.75124356 0.49880225 0.87495388] [0.24875644 0.50119775 0.12504612]] cellpar = Cell([[11.483566008610516, -0.33130453220156625, 0.16637883461183892], [-1.292420687751573, 8.221382223269469, -1.0235499122221372], [0.10753085602066738, -0.9990972620949757, 7.249439548334412]]) forces = [[ 1.39305879e-07 2.71454500e-08 5.36705784e-09] [-1.39305879e-07 -2.71454500e-08 -5.36705784e-09] [ 1.26821185e-07 6.01258791e-08 1.07190883e-07] [-1.26821185e-07 -6.01258791e-08 -1.07190883e-07] [ 3.91333896e-08 -1.61405266e-07 -5.46341153e-08] [-3.91333896e-08 1.61405266e-07 5.46341153e-08] [-9.64292154e-08 -1.60049257e-07 -8.94358823e-08] [ 9.64292154e-08 1.60049257e-07 8.94358823e-08] [-5.77764453e-08 4.43193890e-08 -9.79773064e-08] [ 5.77764453e-08 -4.43193890e-08 9.79773064e-08] [ 5.24981391e-08 5.49797435e-08 -5.20491917e-08] [-5.24981391e-08 -5.49797435e-08 5.20491917e-08] [ 1.25377089e-07 2.69992226e-07 4.55566684e-08] [-1.25377089e-07 -2.69992226e-07 -4.55566684e-08] [ 3.67027592e-08 -5.55624260e-08 5.38464993e-08] [-3.67027592e-08 5.55624260e-08 -5.38464993e-08] [-1.14412056e-07 1.89849511e-08 -1.72041275e-07] [ 1.14412056e-07 -1.89849511e-08 1.72041275e-07] [ 1.20740841e-07 2.55994504e-08 5.35791681e-08] [-1.20740841e-07 -2.55994504e-08 -5.35791681e-08] [ 5.56816907e-09 1.51032616e-07 -9.39824552e-08] [-5.56816907e-09 -1.51032616e-07 9.39824552e-08] [ 1.99965872e-08 9.82450221e-08 9.61423223e-08] [-1.99965872e-08 -9.82450221e-08 -9.61423223e-08] [-1.04405874e-07 7.27331226e-09 8.59651243e-08] [ 1.04405874e-07 -7.27331226e-09 -8.59651243e-08] [ 1.73287797e-07 -6.96895762e-08 7.65752207e-08] [-1.73287797e-07 6.96895762e-08 -7.65752207e-08] [ 7.44179036e-08 -4.95697040e-08 5.17554811e-08] [-7.44179036e-08 4.95697040e-08 -5.17554811e-08] [ 1.14284280e-07 -1.25415693e-07 -5.32608368e-08] [-1.14284280e-07 1.25415693e-07 5.32608368e-08] [-6.75057504e-07 -2.32330202e-07 2.22721618e-07] [ 6.75057504e-07 2.32330202e-07 -2.22721618e-07] [ 4.20377739e-07 1.57290313e-07 -1.51569330e-07] [-4.20377739e-07 -1.57290313e-07 1.51569330e-07] [ 7.96516742e-08 -2.00634239e-07 -2.03499478e-07] [-7.96516742e-08 2.00634239e-07 2.03499478e-07] [-1.38547113e-08 1.54011169e-07 -7.54434292e-08] [ 1.38547113e-08 -1.54011169e-07 7.54434292e-08] [ 6.85554132e-08 -6.19652291e-09 7.15790960e-08] [-6.85554132e-08 6.19652291e-09 -7.15790960e-08] [-8.25834276e-08 3.20815491e-07 -1.44990711e-07] [ 8.25834276e-08 -3.20815491e-07 1.44990711e-07] [-6.79371428e-08 -7.83928293e-08 2.69996040e-08] [ 6.79371428e-08 7.83928293e-08 -2.69996040e-08] [-8.94871868e-08 -1.25746500e-07 9.99981458e-09] [ 8.94871868e-08 1.25746500e-07 -9.99981458e-09]] stress = [ 4.55096428e-09 2.65327569e-09 2.53118881e-09 -7.23089395e-10 -1.87888617e-09 3.07346377e-09] energy per atom = -19.190284174221183 =============================================== ==== 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 17:47:34 -924.110211 3.5143 BFGS: 1 17:47:34 -925.904900 1.4295 BFGS: 2 17:47:34 -926.357441 0.8283 BFGS: 3 17:47:34 -926.678065 0.6157 BFGS: 4 17:47:34 -926.779132 0.3869 BFGS: 5 17:47:34 -926.819594 0.2725 BFGS: 6 17:47:34 -926.840931 0.1891 BFGS: 7 17:47:34 -926.851990 0.1503 BFGS: 8 17:47:34 -926.858181 0.1536 BFGS: 9 17:47:34 -926.861790 0.1524 BFGS: 10 17:47:34 -926.864358 0.1470 BFGS: 11 17:47:34 -926.866408 0.1375 BFGS: 12 17:47:34 -926.869420 0.1224 BFGS: 13 17:47:34 -926.873011 0.1014 BFGS: 14 17:47:34 -926.877546 0.0908 BFGS: 15 17:47:34 -926.880238 0.0801 BFGS: 16 17:47:35 -926.882227 0.0647 BFGS: 17 17:47:35 -926.884349 0.0556 BFGS: 18 17:47:35 -926.885560 0.0570 BFGS: 19 17:47:35 -926.886341 0.0508 BFGS: 20 17:47:35 -926.886884 0.0444 BFGS: 21 17:47:35 -926.887892 0.0554 BFGS: 22 17:47:35 -926.888239 0.0539 BFGS: 23 17:47:35 -926.889169 0.0466 BFGS: 24 17:47:36 -926.891055 0.0564 BFGS: 25 17:47:36 -926.892331 0.0560 BFGS: 26 17:47:36 -926.892770 0.0591 BFGS: 27 17:47:36 -926.893532 0.0472 BFGS: 28 17:47:36 -926.894335 0.0388 BFGS: 29 17:47:36 -926.894920 0.0370 BFGS: 30 17:47:36 -926.895050 0.0359 BFGS: 31 17:47:36 -926.895487 0.0323 BFGS: 32 17:47:36 -926.895873 0.0343 BFGS: 33 17:47:36 -926.896174 0.0299 BFGS: 34 17:47:36 -926.896421 0.0207 BFGS: 35 17:47:36 -926.896266 0.0202 BFGS: 36 17:47:36 -926.896783 0.0233 BFGS: 37 17:47:36 -926.896982 0.0246 BFGS: 38 17:47:36 -926.897205 0.0218 BFGS: 39 17:47:36 -926.897406 0.0221 BFGS: 40 17:47:36 -926.896877 0.0186 BFGS: 41 17:47:36 -926.896999 0.0129 BFGS: 42 17:47:37 -926.897095 0.0147 BFGS: 43 17:47:37 -926.897211 0.0145 BFGS: 44 17:47:37 -926.897509 0.0108 BFGS: 45 17:47:37 -926.897351 0.0112 BFGS: 46 17:47:37 -926.897737 0.0094 BFGS: 47 17:47:37 -926.897163 0.0101 BFGS: 48 17:47:37 -926.897205 0.0103 BFGS: 49 17:47:37 -926.897238 0.0120 BFGS: 50 17:47:37 -926.897492 0.0126 BFGS: 51 17:47:37 -926.897068 0.0129 BFGS: 52 17:47:37 -926.897117 0.0129 BFGS: 53 17:47:37 -926.896823 0.0105 BFGS: 54 17:47:37 -926.896898 0.0123 BFGS: 55 17:47:37 -926.896929 0.0127 BFGS: 56 17:47:37 -926.896999 0.0129 BFGS: 57 17:47:38 -926.896926 0.0154 BFGS: 58 17:47:38 -926.896811 0.0163 BFGS: 59 17:47:38 -926.897002 0.0216 BFGS: 60 17:47:38 -926.897120 0.0236 BFGS: 61 17:47:38 -926.897203 0.0188 BFGS: 62 17:47:38 -926.897657 0.0157 BFGS: 63 17:47:38 -926.897733 0.0133 BFGS: 64 17:47:38 -926.897771 0.0126 BFGS: 65 17:47:38 -926.897830 0.0151 BFGS: 66 17:47:38 -926.897900 0.0189 BFGS: 67 17:47:38 -926.898064 0.0186 BFGS: 68 17:47:38 -926.898162 0.0157 BFGS: 69 17:47:38 -926.898251 0.0125 BFGS: 70 17:47:38 -926.898319 0.0126 BFGS: 71 17:47:39 -926.898385 0.0126 BFGS: 72 17:47:39 -926.898460 0.0149 BFGS: 73 17:47:39 -926.898752 0.0163 BFGS: 74 17:47:39 -926.898993 0.0167 BFGS: 75 17:47:39 -926.899385 0.0184 BFGS: 76 17:47:39 -926.899469 0.0154 BFGS: 77 17:47:39 -926.899278 0.0159 BFGS: 78 17:47:39 -926.899575 0.0139 BFGS: 79 17:47:39 -926.899449 0.0124 BFGS: 80 17:47:39 -926.899487 0.0119 BFGS: 81 17:47:39 -926.899537 0.0101 BFGS: 82 17:47:40 -926.899604 0.0130 BFGS: 83 17:47:40 -926.899049 0.0146 BFGS: 84 17:47:40 -926.899108 0.0150 BFGS: 85 17:47:40 -926.899141 0.0140 BFGS: 86 17:47:40 -926.899163 0.0106 BFGS: 87 17:47:40 -926.899224 0.0097 BFGS: 88 17:47:40 -926.899477 0.0117 BFGS: 89 17:47:40 -926.899601 0.0113 BFGS: 90 17:47:40 -926.899541 0.0080 BFGS: 91 17:47:40 -926.899570 0.0058 BFGS: 92 17:47:40 -926.899405 0.0065 BFGS: 93 17:47:40 -926.899429 0.0088 BFGS: 94 17:47:40 -926.899372 0.0103 BFGS: 95 17:47:40 -926.899238 0.0120 BFGS: 96 17:47:40 -926.899299 0.0106 BFGS: 97 17:47:41 -926.898791 0.0129 BFGS: 98 17:47:41 -926.899008 0.0123 BFGS: 99 17:47:41 -926.899217 0.0085 BFGS: 100 17:47:41 -926.899236 0.0081 BFGS: 101 17:47:41 -926.899422 0.0065 BFGS: 102 17:47:41 -926.899779 0.0052 BFGS: 103 17:47:41 -926.899953 0.0054 BFGS: 104 17:47:41 -926.899801 0.0055 BFGS: 105 17:47:41 -926.899810 0.0053 BFGS: 106 17:47:41 -926.899820 0.0054 BFGS: 107 17:47:41 -926.899831 0.0047 BFGS: 108 17:47:41 -926.899831 0.0050 BFGS: 109 17:47:41 -926.900007 0.0049 BFGS: 110 17:47:42 -926.899840 0.0042 BFGS: 111 17:47:42 -926.899858 0.0042 BFGS: 112 17:47:42 -926.899864 0.0039 BFGS: 113 17:47:42 -926.899874 0.0037 BFGS: 114 17:47:42 -926.899877 0.0035 BFGS: 115 17:47:42 -926.900335 0.0044 BFGS: 116 17:47:42 -926.900182 0.0055 BFGS: 117 17:47:42 -926.899908 0.0064 BFGS: 118 17:47:42 -926.899908 0.0068 BFGS: 119 17:47:42 -926.899933 0.0057 BFGS: 120 17:47:42 -926.900456 0.0039 BFGS: 121 17:47:42 -926.900739 0.0037 BFGS: 122 17:47:42 -926.900853 0.0039 BFGS: 123 17:47:42 -926.900853 0.0040 BFGS: 124 17:47:42 -926.900854 0.0042 BFGS: 125 17:47:42 -926.900855 0.0049 BFGS: 126 17:47:42 -926.900606 0.0050 BFGS: 127 17:47:43 -926.900619 0.0052 BFGS: 128 17:47:43 -926.900624 0.0052 BFGS: 129 17:47:43 -926.900636 0.0049 BFGS: 130 17:47:43 -926.900920 0.0051 BFGS: 131 17:47:43 -926.900925 0.0055 BFGS: 132 17:47:43 -926.900936 0.0048 BFGS: 133 17:47:43 -926.900938 0.0058 BFGS: 134 17:47:43 -926.900940 0.0075 BFGS: 135 17:47:43 -926.900618 0.0092 BFGS: 136 17:47:43 -926.900818 0.0089 BFGS: 137 17:47:43 -926.900305 0.0077 BFGS: 138 17:47:44 -926.900777 0.0090 BFGS: 139 17:47:44 -926.900645 0.0084 BFGS: 140 17:47:44 -926.900658 0.0077 BFGS: 141 17:47:44 -926.901213 0.0094 BFGS: 142 17:47:44 -926.901078 0.0094 BFGS: 143 17:47:44 -926.901461 0.0063 BFGS: 144 17:47:44 -926.901478 0.0040 BFGS: 145 17:47:44 -926.901651 0.0035 BFGS: 146 17:47:44 -926.901491 0.0038 BFGS: 147 17:47:44 -926.901492 0.0042 BFGS: 148 17:47:44 -926.901501 0.0061 BFGS: 149 17:47:44 -926.901693 0.0079 BFGS: 150 17:47:44 -926.901043 0.0086 BFGS: 151 17:47:45 -926.901001 0.0094 BFGS: 152 17:47:45 -926.901038 0.0069 BFGS: 153 17:47:45 -926.901045 0.0040 BFGS: 154 17:47:45 -926.901217 0.0033 BFGS: 155 17:47:45 -926.901058 0.0040 BFGS: 156 17:47:45 -926.901064 0.0056 BFGS: 157 17:47:45 -926.901089 0.0064 BFGS: 158 17:47:45 -926.900762 0.0053 BFGS: 159 17:47:45 -926.900754 0.0036 BFGS: 160 17:47:45 -926.900922 0.0030 BFGS: 161 17:47:45 -926.900753 0.0023 BFGS: 162 17:47:45 -926.900748 0.0029 BFGS: 163 17:47:45 -926.900751 0.0035 BFGS: 164 17:47:45 -926.900753 0.0033 BFGS: 165 17:47:45 -926.900762 0.0038 BFGS: 166 17:47:46 -926.900763 0.0051 BFGS: 167 17:47:46 -926.901235 0.0055 BFGS: 168 17:47:46 -926.901086 0.0055 BFGS: 169 17:47:46 -926.901094 0.0043 BFGS: 170 17:47:46 -926.901116 0.0043 BFGS: 171 17:47:46 -926.901118 0.0043 BFGS: 172 17:47:46 -926.901114 0.0042 BFGS: 173 17:47:46 -926.901126 0.0040 BFGS: 174 17:47:46 -926.901120 0.0038 BFGS: 175 17:47:46 -926.901291 0.0049 BFGS: 176 17:47:46 -926.901124 0.0067 BFGS: 177 17:47:46 -926.901231 0.0069 BFGS: 178 17:47:46 -926.901254 0.0038 BFGS: 179 17:47:46 -926.901252 0.0022 BFGS: 180 17:47:46 -926.901260 0.0025 BFGS: 181 17:47:46 -926.901254 0.0025 BFGS: 182 17:47:46 -926.901431 0.0033 BFGS: 183 17:47:46 -926.901273 0.0052 BFGS: 184 17:47:46 -926.901293 0.0075 BFGS: 185 17:47:46 -926.900686 0.0083 BFGS: 186 17:47:46 -926.901003 0.0063 BFGS: 187 17:47:46 -926.901227 0.0028 BFGS: 188 17:47:46 -926.900964 0.0021 BFGS: 189 17:47:46 -926.900713 0.0021 BFGS: 190 17:47:46 -926.900715 0.0033 BFGS: 191 17:47:46 -926.900906 0.0021 BFGS: 192 17:47:46 -926.900907 0.0021 BFGS: 193 17:47:46 -926.900718 0.0021 BFGS: 194 17:47:46 -926.900729 0.0023 BFGS: 195 17:47:46 -926.900737 0.0032 BFGS: 196 17:47:46 -926.901068 0.0036 BFGS: 197 17:47:46 -926.900756 0.0027 BFGS: 198 17:47:46 -926.900748 0.0016 BFGS: 199 17:47:46 -926.900421 0.0011 BFGS: 200 17:47:46 -926.900775 0.0010 BFGS: 201 17:47:46 -926.900775 0.0010 BFGS: 202 17:47:47 -926.900780 0.0009 BFGS: 203 17:47:47 -926.900782 0.0009 BFGS: 204 17:47:47 -926.900501 0.0010 BFGS: 205 17:47:47 -926.900506 0.0020 BFGS: 206 17:47:47 -926.900503 0.0023 BFGS: 207 17:47:47 -926.900234 0.0031 BFGS: 208 17:47:47 -926.899955 0.0022 BFGS: 209 17:47:47 -926.899965 0.0011 BFGS: 210 17:47:47 -926.899968 0.0005 BFGS: 211 17:47:47 -926.899979 0.0005 BFGS: 212 17:47:48 -926.899972 0.0005 BFGS: 213 17:47:48 -926.899972 0.0005 BFGS: 214 17:47:48 -926.899974 0.0005 BFGS: 215 17:47:48 -926.899972 0.0010 BFGS: 216 17:47:48 -926.899973 0.0016 BFGS: 217 17:47:48 -926.899960 0.0020 BFGS: 218 17:47:48 -926.900248 0.0017 BFGS: 219 17:47:48 -926.900242 0.0008 BFGS: 220 17:47:48 -926.900242 0.0003 BFGS: 221 17:47:49 -926.900245 0.0003 BFGS: 222 17:47:49 -926.900420 0.0003 BFGS: 223 17:47:49 -926.900083 0.0442 BFGS: 224 17:47:49 -926.900239 0.0073 BFGS: 225 17:47:49 -926.900431 0.0015 BFGS: 226 17:47:49 -926.900250 0.0006 BFGS: 227 17:47:49 -926.900425 0.0003 BFGS: 228 17:47:49 -926.900255 0.0004 BFGS: 229 17:47:49 -926.900251 0.0003 BFGS: 230 17:47:49 -926.900248 0.0003 BFGS: 231 17:47:49 -926.900247 0.0005 BFGS: 232 17:47:49 -926.900251 0.0008 BFGS: 233 17:47:49 -926.900246 0.0010 BFGS: 234 17:47:50 -926.899902 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17:57:37 -926.900082 0.0002 BFGS: 9797 17:57:37 -926.899899 0.0000 BFGS: 9798 17:57:37 -926.899902 0.0000 BFGS: 9799 17:57:37 -926.899900 0.0000 BFGS: 9800 17:57:37 -926.899900 0.0000 BFGS: 9801 17:57:37 -926.899901 0.0000 BFGS: 9802 17:57:37 -926.899900 0.0000 BFGS: 9803 17:57:37 -926.899899 0.0000 BFGS: 9804 17:57:38 -926.900082 0.0002 BFGS: 9805 17:57:38 -926.899899 0.0000 BFGS: 9806 17:57:38 -926.900081 0.0002 BFGS: 9807 17:57:38 -926.899900 0.0000 BFGS: 9808 17:57:38 -926.899900 0.0000 BFGS: 9809 17:57:38 -926.899901 0.0000 BFGS: 9810 17:57:38 -926.899899 0.0000 BFGS: 9811 17:57:38 -926.899900 0.0000 BFGS: 9812 17:57:38 -926.899898 0.0000 BFGS: 9813 17:57:38 -926.899902 0.0000 BFGS: 9814 17:57:38 -926.899899 0.0000 BFGS: 9815 17:57:38 -926.899902 0.0000 BFGS: 9816 17:57:38 -926.899901 0.0000 BFGS: 9817 17:57:38 -926.899900 0.0000 BFGS: 9818 17:57:38 -926.899900 0.0000 BFGS: 9819 17:57:38 -926.899900 0.0000 BFGS: 9820 17:57:38 -926.899900 0.0000 BFGS: 9821 17:57:38 -926.900080 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17:57:40 -926.899900 0.0000 BFGS: 9848 17:57:40 -926.899900 0.0000 BFGS: 9849 17:57:40 -926.899902 0.0000 BFGS: 9850 17:57:40 -926.899898 0.0000 BFGS: 9851 17:57:40 -926.900081 0.0002 BFGS: 9852 17:57:40 -926.899900 0.0000 BFGS: 9853 17:57:40 -926.899902 0.0000 BFGS: 9854 17:57:40 -926.899899 0.0000 BFGS: 9855 17:57:40 -926.899901 0.0000 BFGS: 9856 17:57:40 -926.900081 0.0002 BFGS: 9857 17:57:40 -926.900080 0.0002 BFGS: 9858 17:57:40 -926.899900 0.0000 BFGS: 9859 17:57:40 -926.899900 0.0000 BFGS: 9860 17:57:40 -926.899902 0.0000 BFGS: 9861 17:57:40 -926.899900 0.0000 BFGS: 9862 17:57:40 -926.899901 0.0000 BFGS: 9863 17:57:40 -926.900079 0.0002 BFGS: 9864 17:57:41 -926.899900 0.0000 BFGS: 9865 17:57:41 -926.900080 0.0002 BFGS: 9866 17:57:41 -926.899900 0.0000 BFGS: 9867 17:57:41 -926.900082 0.0002 BFGS: 9868 17:57:41 -926.900079 0.0002 BFGS: 9869 17:57:41 -926.900083 0.0002 BFGS: 9870 17:57:41 -926.900080 0.0002 BFGS: 9871 17:57:41 -926.899899 0.0000 BFGS: 9872 17:57:41 -926.899900 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17:57:43 -926.899899 0.0000 BFGS: 9899 17:57:43 -926.900084 0.0002 BFGS: 9900 17:57:43 -926.899899 0.0000 BFGS: 9901 17:57:43 -926.899900 0.0000 BFGS: 9902 17:57:43 -926.899899 0.0000 BFGS: 9903 17:57:43 -926.899902 0.0000 BFGS: 9904 17:57:43 -926.899900 0.0000 BFGS: 9905 17:57:44 -926.899901 0.0000 BFGS: 9906 17:57:44 -926.900082 0.0002 BFGS: 9907 17:57:44 -926.899899 0.0000 BFGS: 9908 17:57:44 -926.899899 0.0000 BFGS: 9909 17:57:44 -926.899900 0.0000 BFGS: 9910 17:57:44 -926.899902 0.0000 BFGS: 9911 17:57:44 -926.900082 0.0002 BFGS: 9912 17:57:44 -926.899901 0.0000 BFGS: 9913 17:57:44 -926.899897 0.0000 BFGS: 9914 17:57:44 -926.899902 0.0000 BFGS: 9915 17:57:44 -926.899898 0.0000 BFGS: 9916 17:57:44 -926.899903 0.0000 BFGS: 9917 17:57:44 -926.900080 0.0002 BFGS: 9918 17:57:45 -926.899900 0.0000 BFGS: 9919 17:57:45 -926.899900 0.0000 BFGS: 9920 17:57:45 -926.899900 0.0000 BFGS: 9921 17:57:45 -926.899903 0.0000 BFGS: 9922 17:57:45 -926.899900 0.0000 BFGS: 9923 17:57:45 -926.899901 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17:57:46 -926.899900 0.0000 BFGS: 9950 17:57:46 -926.899899 0.0000 BFGS: 9951 17:57:46 -926.900084 0.0002 BFGS: 9952 17:57:46 -926.899895 0.0000 BFGS: 9953 17:57:46 -926.899903 0.0000 BFGS: 9954 17:57:46 -926.899900 0.0000 BFGS: 9955 17:57:46 -926.900083 0.0002 BFGS: 9956 17:57:46 -926.899897 0.0000 BFGS: 9957 17:57:46 -926.899900 0.0000 BFGS: 9958 17:57:46 -926.900084 0.0002 BFGS: 9959 17:57:46 -926.899897 0.0000 BFGS: 9960 17:57:46 -926.899901 0.0000 BFGS: 9961 17:57:46 -926.899899 0.0000 BFGS: 9962 17:57:47 -926.899902 0.0000 BFGS: 9963 17:57:47 -926.899899 0.0000 BFGS: 9964 17:57:47 -926.899902 0.0000 BFGS: 9965 17:57:47 -926.899901 0.0000 BFGS: 9966 17:57:47 -926.899901 0.0000 BFGS: 9967 17:57:47 -926.900082 0.0002 BFGS: 9968 17:57:47 -926.900081 0.0002 BFGS: 9969 17:57:47 -926.899899 0.0000 BFGS: 9970 17:57:47 -926.900083 0.0002 BFGS: 9971 17:57:47 -926.899899 0.0000 BFGS: 9972 17:57:47 -926.899898 0.0000 BFGS: 9973 17:57:47 -926.899902 0.0000 BFGS: 9974 17:57:47 -926.899900 0.0000 BFGS: 9975 17:57:47 -926.899902 0.0000 BFGS: 9976 17:57:47 -926.900080 0.0002 BFGS: 9977 17:57:47 -926.899901 0.0000 BFGS: 9978 17:57:48 -926.899899 0.0000 BFGS: 9979 17:57:48 -926.899901 0.0000 BFGS: 9980 17:57:48 -926.899901 0.0000 BFGS: 9981 17:57:48 -926.899900 0.0000 BFGS: 9982 17:57:48 -926.899900 0.0000 BFGS: 9983 17:57:48 -926.899901 0.0000 BFGS: 9984 17:57:48 -926.899900 0.0000 BFGS: 9985 17:57:48 -926.899900 0.0000 BFGS: 9986 17:57:48 -926.900081 0.0002 BFGS: 9987 17:57:48 -926.900079 0.0002 BFGS: 9988 17:57:48 -926.899899 0.0000 BFGS: 9989 17:57:48 -926.900081 0.0002 BFGS: 9990 17:57:48 -926.899900 0.0000 BFGS: 9991 17:57:48 -926.900082 0.0002 BFGS: 9992 17:57:48 -926.899897 0.0000 BFGS: 9993 17:57:48 -926.899902 0.0000 BFGS: 9994 17:57:48 -926.899900 0.0000 BFGS: 9995 17:57:48 -926.899902 0.0000 BFGS: 9996 17:57:48 -926.899899 0.0000 BFGS: 9997 17:57:48 -926.899901 0.0000 BFGS: 9998 17:57:48 -926.899899 0.0000 BFGS: 9999 17:57:48 -926.899902 0.0000 BFGS: 10000 17:57:48 -926.899898 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.961784658189037e-06 eV/Angstrom Maximum stress component: 2.420996631572919e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[0.13113919 0.5642312 0.68341601] [0.86886081 0.4357688 0.31658399] [0.56858341 0.39140624 0.11357846] [0.43141659 0.60859376 0.88642154] [0.47283174 0.08965022 0.8855799 ] [0.52716826 0.91034978 0.1144201 ] [0.3926238 0.30324738 0.01159255] [0.6073762 0.69675262 0.98840745] [0.36424512 0.32109682 0.51835339] [0.63575488 0.67890318 0.48164661] [0.31666975 0.29535994 0.67615171] [0.68333025 0.70464006 0.32384829] [0.27522979 0.33717897 0.83372039] [0.72477021 0.66282103 0.16627961] [0.42745176 0.28651121 0.19789398] [0.57254824 0.71348879 0.80210602] [0.4706364 0.93741682 0.64361523] [0.5293636 0.06258318 0.35638477] [0.49925479 0.57635161 0.33239123] [0.50074521 0.42364839 0.66760877] [0.33747329 0.33948134 0.34171398] [0.66252671 0.66051866 0.65828602] [0.81583931 0.4176979 0.58321337] [0.18416069 0.5823021 0.41678663] [0.22615974 0.06332538 0.42466569] [0.77384026 0.93667462 0.57533431] [0.13822314 0.87526982 0.54610861] [0.86177686 0.12473018 0.45389139] [0.8289935 0.95531734 0.29052296] [0.1710065 0.04468266 0.70947704] [0.97649227 0.99221202 0.61826497] [0.02350773 0.00778798 0.38173503] [0.10253638 0.86608155 0.64199282] [0.89746362 0.13391845 0.35800718] [0.44431437 0.32294427 0.30569076] [0.55568563 0.67705573 0.69430924] [0.22033361 0.30784947 0.72831502] [0.77966639 0.69215053 0.27168498] [0.27684908 0.32575303 0.4218196 ] [0.72315092 0.67424697 0.5781804 ] [0.41408367 0.24470419 0.6256873 ] [0.58591633 0.75529581 0.3743127 ] [0.38758051 0.34209228 0.90420077] [0.61241949 0.65790772 0.09579923] [0.47415823 0.22044436 0.11063766] [0.52584177 0.77955564 0.88936234] [0.14301913 0.87976584 0.43975371] [0.85698087 0.12023416 0.56024629]] cellpar = Cell([[12.991019528241681, -0.0693993910460825, -0.03079141693319154], [0.9311240703392526, 5.033955945843343, 0.03977816446753261], [-3.5145520178736027, 0.9364481593158996, 14.606828053725001]]) forces = [[ 9.80287994e-07 1.25532094e-07 5.51048759e-07] [-9.80287994e-07 -1.25532094e-07 -5.51048759e-07] [-7.18156948e-07 4.68838757e-07 -3.40904159e-07] [ 7.18156948e-07 -4.68838757e-07 3.40904159e-07] [ 4.59570306e-07 -2.61724986e-07 3.24933642e-07] [-4.59570306e-07 2.61724986e-07 -3.24933642e-07] [ 6.35142424e-07 -4.25021869e-07 1.34568721e-07] [-6.35142424e-07 4.25021869e-07 -1.34568721e-07] [-2.05081249e-06 7.01607101e-07 -6.28511164e-07] [ 2.05081249e-06 -7.01607101e-07 6.28511164e-07] [ 2.03483294e-08 -8.40505192e-08 -3.07934564e-07] [-2.03483294e-08 8.40505192e-08 3.07934564e-07] [-5.55800255e-07 -9.93454508e-08 -3.35646107e-07] [ 5.55800255e-07 9.93454508e-08 3.35646107e-07] [ 4.98284789e-07 -1.70917404e-08 -7.80211027e-08] [-4.98284789e-07 1.70917404e-08 7.80211027e-08] [-9.87438368e-07 3.85439366e-07 4.43067778e-07] [ 9.87438368e-07 -3.85439366e-07 -4.43067778e-07] [ 9.28928617e-07 -3.96722079e-07 -3.04528694e-07] [-9.28928617e-07 3.96722079e-07 3.04528694e-07] [-2.12336226e-06 3.85800338e-07 1.68557184e-07] [ 2.12336226e-06 -3.85800338e-07 -1.68557184e-07] [-3.22212199e-06 2.65166668e-07 -2.21378911e-07] [ 3.22212199e-06 -2.65166668e-07 2.21378911e-07] [ 2.11758428e-06 -3.53776680e-07 2.06129918e-07] [-2.11758428e-06 3.53776680e-07 -2.06129918e-07] [ 4.96577201e-07 -1.40087644e-07 6.74886598e-07] [-4.96577201e-07 1.40087644e-07 -6.74886598e-07] [-9.82644899e-07 1.67192686e-08 2.20859487e-07] [ 9.82644899e-07 -1.67192686e-08 -2.20859487e-07] [ 5.48591295e-07 -2.07661754e-07 -3.08527838e-07] [-5.48591295e-07 2.07661754e-07 3.08527838e-07] [-2.73383402e-06 1.28512124e-06 -8.54216678e-07] [ 2.73383402e-06 -1.28512124e-06 8.54216678e-07] [-3.39053557e-07 -1.26436100e-07 1.92705285e-06] [ 3.39053557e-07 1.26436100e-07 -1.92705285e-06] [ 3.09072740e-07 -8.04947206e-07 4.13158401e-07] [-3.09072740e-07 8.04947206e-07 -4.13158401e-07] [ 6.00381995e-07 -1.41948947e-07 -1.87095843e-07] [-6.00381995e-07 1.41948947e-07 1.87095843e-07] [ 3.05717624e-06 -7.15282539e-07 3.53999850e-07] [-3.05717624e-06 7.15282539e-07 -3.53999850e-07] [-1.01900611e-06 4.16032940e-08 -4.79186101e-07] [ 1.01900611e-06 -4.16032940e-08 4.79186101e-07] [-9.21903205e-07 2.51363416e-07 6.28066483e-07] [ 9.21903205e-07 -2.51363416e-07 -6.28066483e-07] [-3.96178466e-06 7.03520905e-07 -4.71733393e-07] [ 3.96178466e-06 -7.03520905e-07 4.71733393e-07]] stress = [ 1.34045096e-09 -2.42099663e-08 -1.13577195e-08 1.84677769e-09 -1.60066609e-08 8.11247652e-09] energy per atom = -19.310414544487323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP48_2_16i_8i, while relaxed is A2B_mC96_12_gh2i6j_2i3j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. 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