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 01:31:35 -923.654517 2.856796 BFGS: 1 01:31:36 -925.493283 1.171785 BFGS: 2 01:31:36 -925.939037 0.851789 BFGS: 3 01:31:37 -926.226016 0.787712 BFGS: 4 01:31:37 -926.315423 0.358828 BFGS: 5 01:31:38 -926.355288 0.235181 BFGS: 6 01:31:38 -926.375174 0.163086 BFGS: 7 01:31:38 -926.381710 0.133574 BFGS: 8 01:31:39 -926.385363 0.126971 BFGS: 9 01:31:39 -926.388002 0.127692 BFGS: 10 01:31:40 -926.391631 0.127937 BFGS: 11 01:31:40 -926.395485 0.127317 BFGS: 12 01:31:40 -926.399353 0.124011 BFGS: 13 01:31:40 -926.404147 0.136082 BFGS: 14 01:31:40 -926.409450 0.141206 BFGS: 15 01:31:40 -926.414993 0.141909 BFGS: 16 01:31:40 -926.421793 0.130972 BFGS: 17 01:31:40 -926.425593 0.108532 BFGS: 18 01:31:40 -926.427994 0.091078 BFGS: 19 01:31:40 -926.430030 0.060613 BFGS: 20 01:31:40 -926.432170 0.081702 BFGS: 21 01:31:41 -926.434036 0.096159 BFGS: 22 01:31:41 -926.435306 0.078652 BFGS: 23 01:31:41 -926.436764 0.060145 BFGS: 24 01:31:41 -926.438429 0.058305 BFGS: 25 01:31:42 -926.440014 0.061723 BFGS: 26 01:31:42 -926.441570 0.063674 BFGS: 27 01:31:42 -926.442974 0.060970 BFGS: 28 01:31:42 -926.444096 0.050548 BFGS: 29 01:31:42 -926.446055 0.063219 BFGS: 30 01:31:42 -926.447271 0.074294 BFGS: 31 01:31:43 -926.449034 0.054527 BFGS: 32 01:31:43 -926.449722 0.060746 BFGS: 33 01:31:43 -926.450999 0.051986 BFGS: 34 01:31:43 -926.451849 0.037127 BFGS: 35 01:31:44 -926.453070 0.028415 BFGS: 36 01:31:44 -926.453130 0.030452 BFGS: 37 01:31:44 -926.453545 0.038390 BFGS: 38 01:31:45 -926.454142 0.044086 BFGS: 39 01:31:45 -926.454606 0.048245 BFGS: 40 01:31:45 -926.454971 0.043322 BFGS: 41 01:31:46 -926.456564 0.040811 BFGS: 42 01:31:47 -926.457502 0.039543 BFGS: 43 01:31:49 -926.458980 0.043051 BFGS: 44 01:31:49 -926.459993 0.045333 BFGS: 45 01:31:49 -926.460273 0.036858 BFGS: 46 01:31:50 -926.460780 0.027984 BFGS: 47 01:31:50 -926.461609 0.030431 BFGS: 48 01:31:50 -926.462360 0.030560 BFGS: 49 01:31:50 -926.462777 0.028477 BFGS: 50 01:31:51 -926.463206 0.031750 BFGS: 51 01:31:51 -926.463400 0.036047 BFGS: 52 01:31:51 -926.463405 0.040573 BFGS: 53 01:31:51 -926.463653 0.040002 BFGS: 54 01:31:52 -926.463933 0.034490 BFGS: 55 01:31:52 -926.463855 0.030441 BFGS: 56 01:31:52 -926.464036 0.024342 BFGS: 57 01:31:52 -926.463824 0.026589 BFGS: 58 01:31:53 -926.464108 0.026814 BFGS: 59 01:31:53 -926.464468 0.026013 BFGS: 60 01:31:53 -926.464405 0.029112 BFGS: 61 01:31:53 -926.464716 0.027187 BFGS: 62 01:31:53 -926.465007 0.027969 BFGS: 63 01:31:54 -926.465208 0.028103 BFGS: 64 01:31:54 -926.465815 0.027514 BFGS: 65 01:31:54 -926.466062 0.026193 BFGS: 66 01:31:55 -926.466916 0.024479 BFGS: 67 01:31:55 -926.467072 0.023580 BFGS: 68 01:31:56 -926.467213 0.020767 BFGS: 69 01:31:56 -926.467203 0.024039 BFGS: 70 01:31:56 -926.467231 0.026103 BFGS: 71 01:31:57 -926.467496 0.023301 BFGS: 72 01:31:57 -926.467783 0.023293 BFGS: 73 01:31:57 -926.467982 0.024497 BFGS: 74 01:31:57 -926.467890 0.023878 BFGS: 75 01:31:58 -926.467838 0.021272 BFGS: 76 01:31:58 -926.468109 0.024744 BFGS: 77 01:31:58 -926.468271 0.023425 BFGS: 78 01:31:59 -926.467806 0.021616 BFGS: 79 01:31:59 -926.468010 0.020135 BFGS: 80 01:31:59 -926.468126 0.021559 BFGS: 81 01:32:00 -926.467925 0.018475 BFGS: 82 01:32:00 -926.468144 0.022793 BFGS: 83 01:32:00 -926.468349 0.025837 BFGS: 84 01:32:01 -926.468494 0.026706 BFGS: 85 01:32:01 -926.468309 0.019336 BFGS: 86 01:32:01 -926.468440 0.014993 BFGS: 87 01:32:01 -926.468825 0.014946 BFGS: 88 01:32:02 -926.468255 0.014133 BFGS: 89 01:32:02 -926.467938 0.013597 BFGS: 90 01:32:02 -926.467695 0.012058 BFGS: 91 01:32:02 -926.467775 0.012263 BFGS: 92 01:32:03 -926.467875 0.013507 BFGS: 93 01:32:03 -926.467948 0.016099 BFGS: 94 01:32:03 -926.468038 0.018337 BFGS: 95 01:32:03 -926.468577 0.017111 BFGS: 96 01:32:04 -926.468347 0.013749 BFGS: 97 01:32:04 -926.468128 0.012594 BFGS: 98 01:32:04 -926.468252 0.013072 BFGS: 99 01:32:04 -926.468263 0.013509 BFGS: 100 01:32:05 -926.467968 0.016031 BFGS: 101 01:32:05 -926.468317 0.022711 BFGS: 102 01:32:05 -926.468388 0.025365 BFGS: 103 01:32:06 -926.468578 0.022012 BFGS: 104 01:32:06 -926.468770 0.026639 BFGS: 105 01:32:06 -926.469051 0.027762 BFGS: 106 01:32:06 -926.469582 0.021994 BFGS: 107 01:32:07 -926.469862 0.021959 BFGS: 108 01:32:07 -926.469402 0.017294 BFGS: 109 01:32:08 -926.469179 0.014076 BFGS: 110 01:32:08 -926.468663 0.012981 BFGS: 111 01:32:09 -926.468756 0.014186 BFGS: 112 01:32:10 -926.468855 0.014575 BFGS: 113 01:32:11 -926.468984 0.016664 BFGS: 114 01:32:11 -926.468195 0.019654 BFGS: 115 01:32:12 -926.467387 0.017375 BFGS: 116 01:32:12 -926.467487 0.017698 BFGS: 117 01:32:12 -926.467319 0.015666 BFGS: 118 01:32:13 -926.466776 0.011531 BFGS: 119 01:32:13 -926.467232 0.012432 BFGS: 120 01:32:14 -926.467331 0.012696 BFGS: 121 01:32:15 -926.467110 0.010649 BFGS: 122 01:32:15 -926.467158 0.010200 BFGS: 123 01:32:16 -926.467478 0.010075 BFGS: 124 01:32:16 -926.467268 0.011064 BFGS: 125 01:32:18 -926.467599 0.013122 BFGS: 126 01:32:19 -926.467732 0.012708 BFGS: 127 01:32:20 -926.467435 0.013734 BFGS: 128 01:32:20 -926.467805 0.014644 BFGS: 129 01:32:21 -926.467335 0.016133 BFGS: 130 01:32:21 -926.467111 0.016030 BFGS: 131 01:32:22 -926.467247 0.012925 BFGS: 132 01:32:22 -926.467255 0.010464 BFGS: 133 01:32:22 -926.467314 0.007969 BFGS: 134 01:32:23 -926.467010 0.007388 BFGS: 135 01:32:23 -926.467023 0.006727 BFGS: 136 01:32:24 -926.467531 0.007402 BFGS: 137 01:32:25 -926.467506 0.007778 BFGS: 138 01:32:25 -926.467527 0.007961 BFGS: 139 01:32:26 -926.467902 0.006679 BFGS: 140 01:32:27 -926.467567 0.005388 BFGS: 141 01:32:27 -926.467567 0.005686 BFGS: 142 01:32:28 -926.467263 0.004889 BFGS: 143 01:32:28 -926.466948 0.003259 BFGS: 144 01:32:28 -926.467007 0.003173 BFGS: 145 01:32:29 -926.466948 0.002610 BFGS: 146 01:32:29 -926.467004 0.003064 BFGS: 147 01:32:29 -926.466945 0.003581 BFGS: 148 01:32:29 -926.466944 0.004009 BFGS: 149 01:32:30 -926.466953 0.003642 BFGS: 150 01:32:30 -926.466976 0.003839 BFGS: 151 01:32:30 -926.466987 0.003394 BFGS: 152 01:32:31 -926.467053 0.003015 BFGS: 153 01:32:31 -926.466993 0.002833 BFGS: 154 01:32:31 -926.466995 0.003197 BFGS: 155 01:32:32 -926.467000 0.003907 BFGS: 156 01:32:32 -926.467011 0.003971 BFGS: 157 01:32:33 -926.467038 0.003666 BFGS: 158 01:32:33 -926.467044 0.003345 BFGS: 159 01:32:33 -926.467045 0.002209 BFGS: 160 01:32:33 -926.467042 0.001743 BFGS: 161 01:32:34 -926.467102 0.001692 BFGS: 162 01:32:34 -926.467044 0.001323 BFGS: 163 01:32:34 -926.467042 0.001573 BFGS: 164 01:32:34 -926.467057 0.001874 BFGS: 165 01:32:34 -926.467065 0.002011 BFGS: 166 01:32:35 -926.467819 0.001876 BFGS: 167 01:32:35 -926.467756 0.001405 BFGS: 168 01:32:35 -926.467816 0.001412 BFGS: 169 01:32:35 -926.467745 0.001006 BFGS: 170 01:32:36 -926.467392 0.000975 BFGS: 171 01:32:36 -926.467394 0.001012 BFGS: 172 01:32:36 -926.467392 0.000986 BFGS: 173 01:32:37 -926.467458 0.001288 BFGS: 174 01:32:37 -926.467742 0.001539 BFGS: 175 01:32:37 -926.467753 0.002270 BFGS: 176 01:32:38 -926.468097 0.002787 BFGS: 177 01:32:38 -926.468091 0.003392 BFGS: 178 01:32:39 -926.468102 0.002580 BFGS: 179 01:32:39 -926.468114 0.001186 BFGS: 180 01:32:39 -926.468173 0.000794 BFGS: 181 01:32:39 -926.468118 0.000337 BFGS: 182 01:32:40 -926.468115 0.000268 BFGS: 183 01:32:40 -926.468114 0.000218 BFGS: 184 01:32:41 -926.468116 0.000264 BFGS: 185 01:32:41 -926.468175 0.000560 BFGS: 186 01:32:41 -926.468177 0.000451 BFGS: 187 01:32:42 -926.468116 0.000428 BFGS: 188 01:32:42 -926.468111 0.000530 BFGS: 189 01:32:43 -926.468104 0.000794 BFGS: 190 01:32:43 -926.468451 0.001088 BFGS: 191 01:32:44 -926.468505 0.000923 BFGS: 192 01:32:44 -926.468447 0.001010 BFGS: 193 01:32:44 -926.468448 0.000289 BFGS: 194 01:32:44 -926.468512 0.000189 BFGS: 195 01:32:45 -926.468447 0.000517 BFGS: 196 01:32:45 -926.468444 0.000340 BFGS: 197 01:32:45 -926.468451 0.000179 BFGS: 198 01:32:46 -926.468455 0.000172 BFGS: 199 01:32:46 -926.468451 0.000195 BFGS: 200 01:32:46 -926.468450 0.000236 BFGS: 201 01:32:47 -926.468449 0.000230 BFGS: 202 01:32:47 -926.468457 0.000230 BFGS: 203 01:32:47 -926.468450 0.000237 BFGS: 204 01:32:47 -926.468509 0.000555 BFGS: 205 01:32:48 -926.468449 0.000933 BFGS: 206 01:32:48 -926.468442 0.000300 BFGS: 207 01:32:48 -926.468447 0.000114 BFGS: 208 01:32:49 -926.468447 0.000070 BFGS: 209 01:32:49 -926.468448 0.000063 BFGS: 210 01:32:49 -926.468455 0.000061 BFGS: 211 01:32:50 -926.468441 0.000060 BFGS: 212 01:32:50 -926.468450 0.000057 BFGS: 213 01:32:50 -926.468444 0.000089 BFGS: 214 01:32:50 -926.468453 0.000128 BFGS: 215 01:32:51 -926.468447 0.000136 BFGS: 216 01:32:51 -926.468455 0.000141 BFGS: 217 01:32:51 -926.468454 0.000112 BFGS: 218 01:32:51 -926.468513 0.000481 BFGS: 219 01:32:52 -926.468450 0.000550 BFGS: 220 01:32:52 -926.468456 0.000047 BFGS: 221 01:32:52 -926.468500 0.000420 BFGS: 222 01:32:52 -926.468499 0.000396 BFGS: 223 01:32:53 -926.468448 0.000194 BFGS: 224 01:32:53 -926.468445 0.000125 BFGS: 225 01:32:53 -926.468445 0.000041 BFGS: 226 01:32:53 -926.468449 0.000025 BFGS: 227 01:32:54 -926.468457 0.000015 BFGS: 228 01:32:54 -926.468445 0.000015 BFGS: 229 01:32:55 -926.468447 0.000015 BFGS: 230 01:32:55 -926.468450 0.000015 BFGS: 231 01:32:55 -926.468446 0.000014 BFGS: 232 01:32:55 -926.468449 0.000019 BFGS: 233 01:32:56 -926.468502 0.000399 BFGS: 234 01:32:56 -926.468300 0.009247 BFGS: 235 01:32:56 -926.468448 0.000025 BFGS: 236 01:32:56 -926.468449 0.000015 BFGS: 237 01:32:57 -926.468504 0.000421 BFGS: 238 01:32:57 -926.468451 0.000010 BFGS: 239 01:32:57 -926.468456 0.000013 BFGS: 240 01:32:58 -926.468449 0.000015 BFGS: 241 01:32:58 -926.468447 0.000016 BFGS: 242 01:32:58 -926.468453 0.000018 BFGS: 243 01:32:58 -926.468448 0.000017 BFGS: 244 01:32:58 -926.468444 0.000016 BFGS: 245 01:32:59 -926.468443 0.000017 BFGS: 246 01:32:59 -926.468446 0.000017 BFGS: 247 01:32:59 -926.468438 0.000017 BFGS: 248 01:32:59 -926.468497 0.000423 BFGS: 249 01:33:00 -926.468455 0.000015 BFGS: 250 01:33:00 -926.468453 0.000017 BFGS: 251 01:33:00 -926.468446 0.000015 BFGS: 252 01:33:00 -926.468446 0.000015 BFGS: 253 01:33:01 -926.468450 0.000015 BFGS: 254 01:33:01 -926.468447 0.000015 BFGS: 255 01:33:01 -926.468501 0.000421 BFGS: 256 01:33:02 -926.468452 0.000013 BFGS: 257 01:33:02 -926.468456 0.000015 BFGS: 258 01:33:02 -926.468504 0.000419 BFGS: 259 01:33:02 -926.468453 0.000337 BFGS: 260 01:33:02 -926.468505 0.000419 BFGS: 261 01:33:03 -926.468447 0.000013 BFGS: 262 01:33:03 -926.468453 0.000013 BFGS: 263 01:33:03 -926.468505 0.000419 BFGS: 264 01:33:03 -926.468449 0.000015 BFGS: 265 01:33:04 -926.468499 0.000420 BFGS: 266 01:33:04 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-926.468451 0.000010 BFGS: 8730 02:26:50 -926.468507 0.000415 BFGS: 8731 02:26:51 -926.468452 0.000009 BFGS: 8732 02:26:51 -926.468452 0.000009 BFGS: 8733 02:26:51 -926.468507 0.000415 BFGS: 8734 02:26:51 -926.468453 0.000009 BFGS: 8735 02:26:52 -926.468505 0.000415 BFGS: 8736 02:26:52 -926.468508 0.000415 BFGS: 8737 02:26:52 -926.468452 0.000009 BFGS: 8738 02:26:53 -926.468452 0.000010 BFGS: 8739 02:26:53 -926.468453 0.000009 BFGS: 8740 02:26:53 -926.468453 0.000009 BFGS: 8741 02:26:54 -926.468506 0.000415 BFGS: 8742 02:26:55 -926.468453 0.000009 BFGS: 8743 02:26:55 -926.468453 0.000009 BFGS: 8744 02:26:56 -926.468453 0.000009 BFGS: 8745 02:26:56 -926.468450 0.000009 BFGS: 8746 02:26:57 -926.468507 0.000415 BFGS: 8747 02:26:57 -926.468453 0.000009 BFGS: 8748 02:26:58 -926.468454 0.000009 BFGS: 8749 02:26:58 -926.468450 0.000010 BFGS: 8750 02:26:59 -926.468455 0.000009 BFGS: 8751 02:27:00 -926.468450 0.000009 BFGS: 8752 02:27:00 -926.468452 0.000009 BFGS: 8753 02:27:01 -926.468506 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9800 02:34:38 -926.468450 0.000009 BFGS: 9801 02:34:39 -926.468449 0.000009 BFGS: 9802 02:34:39 -926.468506 0.000414 BFGS: 9803 02:34:39 -926.468503 0.000415 BFGS: 9804 02:34:40 -926.468505 0.000414 BFGS: 9805 02:34:40 -926.468450 0.000009 BFGS: 9806 02:34:40 -926.468450 0.000009 BFGS: 9807 02:34:41 -926.468449 0.000009 BFGS: 9808 02:34:41 -926.468451 0.000009 BFGS: 9809 02:34:42 -926.468449 0.000009 BFGS: 9810 02:34:42 -926.468451 0.000009 BFGS: 9811 02:34:43 -926.468450 0.000009 BFGS: 9812 02:34:43 -926.468452 0.000009 BFGS: 9813 02:34:44 -926.468450 0.000009 BFGS: 9814 02:34:44 -926.468451 0.000009 BFGS: 9815 02:34:45 -926.468449 0.000009 BFGS: 9816 02:34:45 -926.468452 0.000009 BFGS: 9817 02:34:45 -926.468504 0.000415 BFGS: 9818 02:34:46 -926.468451 0.000009 BFGS: 9819 02:34:46 -926.468449 0.000009 BFGS: 9820 02:34:47 -926.468451 0.000009 BFGS: 9821 02:34:48 -926.468450 0.000009 BFGS: 9822 02:34:48 -926.468449 0.000009 BFGS: 9823 02:34:49 -926.468450 0.000009 BFGS: 9824 02:34:49 -926.468450 0.000009 BFGS: 9825 02:34:49 -926.468450 0.000009 BFGS: 9826 02:34:50 -926.468450 0.000009 BFGS: 9827 02:34:50 -926.468451 0.000009 BFGS: 9828 02:34:51 -926.468449 0.000009 BFGS: 9829 02:34:51 -926.468503 0.000415 BFGS: 9830 02:34:52 -926.468451 0.000009 BFGS: 9831 02:34:52 -926.468504 0.000415 BFGS: 9832 02:34:53 -926.468451 0.000009 BFGS: 9833 02:34:53 -926.468449 0.000009 BFGS: 9834 02:34:54 -926.468450 0.000009 BFGS: 9835 02:34:54 -926.468451 0.000009 BFGS: 9836 02:34:55 -926.468450 0.000009 BFGS: 9837 02:34:56 -926.468449 0.000009 BFGS: 9838 02:34:56 -926.468451 0.000009 BFGS: 9839 02:34:57 -926.468450 0.000009 BFGS: 9840 02:34:58 -926.468451 0.000009 BFGS: 9841 02:34:58 -926.468449 0.000009 BFGS: 9842 02:34:59 -926.468506 0.000414 BFGS: 9843 02:35:00 -926.468504 0.000415 BFGS: 9844 02:35:00 -926.468451 0.000008 BFGS: 9845 02:35:01 -926.468449 0.000009 BFGS: 9846 02:35:01 -926.468505 0.000414 BFGS: 9847 02:35:02 -926.468450 0.000009 BFGS: 9848 02:35:02 -926.468451 0.000009 BFGS: 9849 02:35:03 -926.468449 0.000009 BFGS: 9850 02:35:03 -926.468505 0.000414 BFGS: 9851 02:35:04 -926.468450 0.000009 BFGS: 9852 02:35:04 -926.468451 0.000009 BFGS: 9853 02:35:05 -926.468449 0.000009 BFGS: 9854 02:35:05 -926.468505 0.000414 BFGS: 9855 02:35:06 -926.468450 0.000009 BFGS: 9856 02:35:06 -926.468505 0.000414 BFGS: 9857 02:35:07 -926.468450 0.000009 BFGS: 9858 02:35:07 -926.468451 0.000009 BFGS: 9859 02:35:07 -926.468449 0.000009 BFGS: 9860 02:35:08 -926.468451 0.000009 BFGS: 9861 02:35:08 -926.468450 0.000009 BFGS: 9862 02:35:08 -926.468451 0.000009 BFGS: 9863 02:35:09 -926.468448 0.000009 BFGS: 9864 02:35:09 -926.468451 0.000009 BFGS: 9865 02:35:10 -926.468503 0.000415 BFGS: 9866 02:35:10 -926.468450 0.000008 BFGS: 9867 02:35:11 -926.468449 0.000009 BFGS: 9868 02:35:11 -926.468451 0.000009 BFGS: 9869 02:35:12 -926.468450 0.000009 BFGS: 9870 02:35:12 -926.468452 0.000009 BFGS: 9871 02:35:13 -926.468502 0.000415 BFGS: 9872 02:35:14 -926.468451 0.000009 BFGS: 9873 02:35:14 -926.468504 0.000415 BFGS: 9874 02:35:15 -926.468451 0.000009 BFGS: 9875 02:35:15 -926.468448 0.000009 BFGS: 9876 02:35:16 -926.468452 0.000009 BFGS: 9877 02:35:16 -926.468450 0.000009 BFGS: 9878 02:35:16 -926.468451 0.000009 BFGS: 9879 02:35:16 -926.468448 0.000009 BFGS: 9880 02:35:17 -926.468451 0.000009 BFGS: 9881 02:35:17 -926.468449 0.000009 BFGS: 9882 02:35:18 -926.468451 0.000009 BFGS: 9883 02:35:18 -926.468448 0.000009 BFGS: 9884 02:35:19 -926.468451 0.000009 BFGS: 9885 02:35:19 -926.468450 0.000009 BFGS: 9886 02:35:20 -926.468451 0.000009 BFGS: 9887 02:35:20 -926.468447 0.000009 BFGS: 9888 02:35:20 -926.468506 0.000414 BFGS: 9889 02:35:21 -926.468450 0.000009 BFGS: 9890 02:35:21 -926.468451 0.000009 BFGS: 9891 02:35:21 -926.468449 0.000009 BFGS: 9892 02:35:22 -926.468452 0.000009 BFGS: 9893 02:35:22 -926.468450 0.000009 BFGS: 9894 02:35:22 -926.468505 0.000414 BFGS: 9895 02:35:22 -926.468449 0.000009 BFGS: 9896 02:35:23 -926.468451 0.000009 BFGS: 9897 02:35:23 -926.468505 0.000415 BFGS: 9898 02:35:23 -926.468451 0.000009 BFGS: 9899 02:35:24 -926.468502 0.000415 BFGS: 9900 02:35:24 -926.468452 0.000009 BFGS: 9901 02:35:24 -926.468504 0.000415 BFGS: 9902 02:35:24 -926.468451 0.000009 BFGS: 9903 02:35:25 -926.468448 0.000009 BFGS: 9904 02:35:25 -926.468452 0.000009 BFGS: 9905 02:35:26 -926.468450 0.000009 BFGS: 9906 02:35:26 -926.468451 0.000009 BFGS: 9907 02:35:26 -926.468448 0.000009 BFGS: 9908 02:35:27 -926.468452 0.000009 BFGS: 9909 02:35:27 -926.468504 0.000415 BFGS: 9910 02:35:27 -926.468451 0.000009 BFGS: 9911 02:35:28 -926.468448 0.000009 BFGS: 9912 02:35:28 -926.468452 0.000009 BFGS: 9913 02:35:28 -926.468449 0.000009 BFGS: 9914 02:35:29 -926.468452 0.000009 BFGS: 9915 02:35:29 -926.468446 0.000009 BFGS: 9916 02:35:29 -926.468452 0.000008 BFGS: 9917 02:35:29 -926.468449 0.000009 BFGS: 9918 02:35:30 -926.468452 0.000009 BFGS: 9919 02:35:30 -926.468447 0.000009 BFGS: 9920 02:35:30 -926.468453 0.000009 BFGS: 9921 02:35:31 -926.468503 0.000415 BFGS: 9922 02:35:31 -926.468451 0.000009 BFGS: 9923 02:35:32 -926.468449 0.000009 BFGS: 9924 02:35:33 -926.468452 0.000009 BFGS: 9925 02:35:33 -926.468449 0.000009 BFGS: 9926 02:35:34 -926.468451 0.000009 BFGS: 9927 02:35:34 -926.468448 0.000009 BFGS: 9928 02:35:34 -926.468452 0.000009 BFGS: 9929 02:35:35 -926.468448 0.000009 BFGS: 9930 02:35:35 -926.468453 0.000009 BFGS: 9931 02:35:36 -926.468447 0.000009 BFGS: 9932 02:35:36 -926.468452 0.000009 BFGS: 9933 02:35:37 -926.468449 0.000009 BFGS: 9934 02:35:37 -926.468507 0.000414 BFGS: 9935 02:35:38 -926.468448 0.000009 BFGS: 9936 02:35:38 -926.468451 0.000008 BFGS: 9937 02:35:38 -926.468451 0.000009 BFGS: 9938 02:35:39 -926.468451 0.000009 BFGS: 9939 02:35:39 -926.468448 0.000009 BFGS: 9940 02:35:39 -926.468451 0.000009 BFGS: 9941 02:35:40 -926.468451 0.000009 BFGS: 9942 02:35:40 -926.468506 0.000414 BFGS: 9943 02:35:40 -926.468449 0.000009 BFGS: 9944 02:35:40 -926.468450 0.000009 BFGS: 9945 02:35:41 -926.468452 0.000009 BFGS: 9946 02:35:41 -926.468505 0.000415 BFGS: 9947 02:35:41 -926.468450 0.000009 BFGS: 9948 02:35:42 -926.468450 0.000009 BFGS: 9949 02:35:42 -926.468453 0.000009 BFGS: 9950 02:35:43 -926.468450 0.000009 BFGS: 9951 02:35:43 -926.468449 0.000009 BFGS: 9952 02:35:44 -926.468450 0.000009 BFGS: 9953 02:35:44 -926.468451 0.000009 BFGS: 9954 02:35:44 -926.468449 0.000009 BFGS: 9955 02:35:45 -926.468453 0.000009 BFGS: 9956 02:35:46 -926.468500 0.000415 BFGS: 9957 02:35:47 -926.468450 0.000009 BFGS: 9958 02:35:48 -926.468450 0.000008 BFGS: 9959 02:35:48 -926.468451 0.000009 BFGS: 9960 02:35:49 -926.468451 0.000008 BFGS: 9961 02:35:50 -926.468449 0.000009 BFGS: 9962 02:35:50 -926.468450 0.000008 BFGS: 9963 02:35:51 -926.468452 0.000009 BFGS: 9964 02:35:51 -926.468449 0.000008 BFGS: 9965 02:35:52 -926.468450 0.000009 BFGS: 9966 02:35:52 -926.468452 0.000008 BFGS: 9967 02:35:52 -926.468449 0.000009 BFGS: 9968 02:35:53 -926.468450 0.000008 BFGS: 9969 02:35:53 -926.468450 0.000009 BFGS: 9970 02:35:53 -926.468451 0.000009 BFGS: 9971 02:35:54 -926.468451 0.000009 BFGS: 9972 02:35:54 -926.468451 0.000008 BFGS: 9973 02:35:55 -926.468447 0.000009 BFGS: 9974 02:35:55 -926.468451 0.000009 BFGS: 9975 02:35:55 -926.468450 0.000009 BFGS: 9976 02:35:56 -926.468450 0.000009 BFGS: 9977 02:35:56 -926.468505 0.000415 BFGS: 9978 02:35:56 -926.468451 0.000008 BFGS: 9979 02:35:57 -926.468449 0.000009 BFGS: 9980 02:35:57 -926.468506 0.000414 BFGS: 9981 02:35:58 -926.468449 0.000009 BFGS: 9982 02:35:58 -926.468450 0.000009 BFGS: 9983 02:35:58 -926.468452 0.000009 BFGS: 9984 02:35:59 -926.468449 0.000009 BFGS: 9985 02:36:00 -926.468507 0.000414 BFGS: 9986 02:36:00 -926.468449 0.000009 BFGS: 9987 02:36:01 -926.468449 0.000009 BFGS: 9988 02:36:01 -926.468453 0.000008 BFGS: 9989 02:36:02 -926.468449 0.000009 BFGS: 9990 02:36:02 -926.468451 0.000009 BFGS: 9991 02:36:03 -926.468451 0.000009 BFGS: 9992 02:36:04 -926.468503 0.000415 BFGS: 9993 02:36:04 -926.468451 0.000009 BFGS: 9994 02:36:05 -926.468504 0.000414 BFGS: 9995 02:36:05 -926.468450 0.000009 BFGS: 9996 02:36:06 -926.468451 0.000008 BFGS: 9997 02:36:06 -926.468450 0.000009 BFGS: 9998 02:36:06 -926.468452 0.000008 BFGS: 9999 02:36:07 -926.468451 0.000009 BFGS: 10000 02:36:07 -926.468451 0.000008 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.247161881996863e-06 eV/Angstrom Maximum stress component: 3.1473551764684424e-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 = [[2.32896384e-01 3.77293391e-01 6.55556138e-01] [7.67103616e-01 6.22706609e-01 3.44443862e-01] [5.07205327e-01 8.54962083e-01 1.06050347e-01] [4.92794673e-01 1.45037917e-01 8.93949653e-01] [3.32348732e-01 6.67650504e-01 6.59274429e-07] [6.67651268e-01 3.32349496e-01 9.99999341e-01] [1.45037552e-01 4.92793477e-01 8.93950803e-01] [8.54962448e-01 5.07206523e-01 1.06049197e-01] [4.03632483e-01 8.13426688e-01 7.61718725e-01] [5.96367517e-01 1.86573312e-01 2.38281275e-01] [3.60164450e-01 9.96127965e-01 6.22093026e-01] [6.39835550e-01 3.87203539e-03 3.77906974e-01] [4.48905064e-01 8.50142366e-01 4.34796207e-01] [5.51094936e-01 1.49857634e-01 5.65203793e-01] [3.87201342e-03 6.39835366e-01 3.77907690e-01] [9.96127987e-01 3.60164634e-01 6.22092310e-01] [1.86573090e-01 5.96366104e-01 2.38282782e-01] [8.13426910e-01 4.03633896e-01 7.61717218e-01] [1.49857551e-01 5.51095832e-01 5.65206211e-01] [8.50142449e-01 4.48904168e-01 4.34793789e-01] [2.29403976e-01 7.70595992e-01 4.99999917e-01] [7.70596024e-01 2.29404008e-01 5.00000083e-01] [4.63848597e-01 3.17589504e-01 1.16895580e-01] [5.36151403e-01 6.82410496e-01 8.83104420e-01] [3.17589625e-01 4.63847690e-01 1.16895734e-01] [6.82410375e-01 5.36152310e-01 8.83104266e-01] [3.77293408e-01 2.32896743e-01 6.55556950e-01] [6.22706592e-01 7.67103257e-01 3.44443050e-01] [4.64171607e-01 4.64171637e-01 7.33462042e-01] [5.35828393e-01 5.35828363e-01 2.66537958e-01] [3.80216016e-01 3.80215138e-01 4.10250006e-01] [6.19783984e-01 6.19784862e-01 5.89749994e-01] [3.59672539e-01 3.59672712e-01 6.16063181e-01] [6.40327461e-01 6.40327288e-01 3.83936819e-01] [4.21266507e-01 4.21266132e-01 2.21344578e-01] [5.78733493e-01 5.78733868e-01 7.78655422e-01] [1.41762104e-01 6.43926462e-01 4.20514664e-01] [8.58237896e-01 3.56073538e-01 5.79485336e-01] [3.56073276e-01 8.58237933e-01 5.79486352e-01] [6.43926724e-01 1.41762067e-01 4.20513648e-01] [1.28756287e-01 4.40821035e-01 6.85148120e-01] [8.71243713e-01 5.59178965e-01 3.14851880e-01] [2.40613923e-01 5.54511754e-01 6.31587394e-02] [7.59386077e-01 4.45488246e-01 9.36841261e-01] [4.45487010e-01 7.59385766e-01 9.36842334e-01] [5.54512990e-01 2.40614234e-01 6.31576657e-02] [5.59179230e-01 8.71243689e-01 3.14852454e-01] [4.40820770e-01 1.28756311e-01 6.85147546e-01]] cellpar = Cell([[11.695760238798368, 0.011072062479658584, 0.12797563633907988], [-3.0189828574120283, 11.300105286313904, -0.03068800326442961], [-0.7332985200020558, -0.8515693770635119, 7.418602922536424]]) forces = [[ 6.23774439e-07 4.50000978e-08 -2.51251233e-08] [-6.23774439e-07 -4.50000978e-08 2.51251233e-08] [-8.70444252e-07 5.62265060e-07 -7.87137733e-08] [ 8.70444252e-07 -5.62265060e-07 7.87137733e-08] [-1.82068077e-06 -7.87658918e-07 -2.07869999e-07] [ 1.82068077e-06 7.87658918e-07 2.07869999e-07] [ 2.02554199e-06 6.31887617e-07 4.05161689e-07] [-2.02554199e-06 -6.31887617e-07 -4.05161689e-07] [-1.61631407e-06 -3.04717616e-07 -4.02265999e-07] [ 1.61631407e-06 3.04717616e-07 4.02265999e-07] [-1.05622601e-06 -1.15812416e-06 -5.61661702e-07] [ 1.05622601e-06 1.15812416e-06 5.61661702e-07] [-1.82782020e-06 9.40432944e-08 -3.73307131e-07] [ 1.82782020e-06 -9.40432944e-08 3.73307131e-07] [-1.38684028e-07 2.83475708e-07 -1.17100102e-07] [ 1.38684028e-07 -2.83475708e-07 1.17100102e-07] [ 1.48763306e-06 6.24903075e-08 3.49730596e-07] [-1.48763306e-06 -6.24903075e-08 -3.49730596e-07] [ 2.82268620e-06 5.81530119e-07 1.79122257e-07] [-2.82268620e-06 -5.81530119e-07 -1.79122257e-07] [ 1.00876916e-06 -3.90268442e-08 -5.81877628e-08] [-1.00876916e-06 3.90268442e-08 5.81877628e-08] [-7.05017399e-07 -6.64208663e-07 -4.16409432e-07] [ 7.05017399e-07 6.64208663e-07 4.16409432e-07] [-2.17885896e-06 -4.54221402e-07 -1.67455225e-07] [ 2.17885896e-06 4.54221402e-07 1.67455225e-07] [-3.10741462e-06 -8.01216325e-07 7.68763115e-09] [ 3.10741462e-06 8.01216325e-07 -7.68763115e-09] [-1.85145295e-06 -4.23744675e-07 7.67680145e-08] [ 1.85145295e-06 4.23744675e-07 -7.67680145e-08] [-4.48178031e-06 -6.71558454e-07 -5.84296921e-07] [ 4.48178031e-06 6.71558454e-07 5.84296921e-07] [ 8.24716188e-06 1.16838581e-06 8.74153850e-07] [-8.24716188e-06 -1.16838581e-06 -8.74153850e-07] [ 6.30567613e-06 1.03289461e-06 1.65594686e-06] [-6.30567613e-06 -1.03289461e-06 -1.65594686e-06] [-4.56341346e-06 -7.04465288e-07 -3.45039171e-07] [ 4.56341346e-06 7.04465288e-07 3.45039171e-07] [ 2.47990275e-06 1.47010707e-06 1.39553505e-06] [-2.47990275e-06 -1.47010707e-06 -1.39553505e-06] [-4.87649838e-06 -1.20581214e-06 -3.19703125e-07] [ 4.87649838e-06 1.20581214e-06 3.19703125e-07] [-1.57502907e-06 4.43191709e-07 -6.34493260e-07] [ 1.57502907e-06 -4.43191709e-07 6.34493260e-07] [ 3.56318128e-06 3.22754510e-07 3.10716452e-07] [-3.56318128e-06 -3.22754510e-07 -3.10716452e-07] [-8.01508262e-07 -2.03194003e-06 -2.76634534e-07] [ 8.01508262e-07 2.03194003e-06 2.76634534e-07]] stress = [-3.14735518e-08 -6.88841922e-09 -1.68529470e-08 5.98741976e-10 2.35864649e-09 3.94685781e-09] energy per atom = -19.30142606587317 =============================================== ==== 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 02:36:20 -890.532122 5.912119 BFGS: 1 02:36:20 -896.713236 3.823180 BFGS: 2 02:36:21 -899.267112 1.682411 BFGS: 3 02:36:22 -899.937114 0.788249 BFGS: 4 02:36:22 -900.016948 0.598140 BFGS: 5 02:36:23 -900.222810 0.476678 BFGS: 6 02:36:23 -900.323137 0.448531 BFGS: 7 02:36:24 -900.404118 0.275350 BFGS: 8 02:36:24 -900.421765 0.221366 BFGS: 9 02:36:24 -900.430532 0.209972 BFGS: 10 02:36:26 -900.442086 0.188581 BFGS: 11 02:36:26 -900.458086 0.200113 BFGS: 12 02:36:27 -900.469036 0.147093 BFGS: 13 02:36:27 -900.474423 0.141497 BFGS: 14 02:36:28 -900.477295 0.136440 BFGS: 15 02:36:28 -900.480572 0.129470 BFGS: 16 02:36:29 -900.484121 0.123867 BFGS: 17 02:36:30 -900.487980 0.120406 BFGS: 18 02:36:30 -900.491890 0.119707 BFGS: 19 02:36:31 -900.500013 0.172614 BFGS: 20 02:36:31 -900.509934 0.221629 BFGS: 21 02:36:32 -900.521488 0.251044 BFGS: 22 02:36:32 -900.532811 0.266683 BFGS: 23 02:36:33 -900.544493 0.272645 BFGS: 24 02:36:34 -900.556014 0.271468 BFGS: 25 02:36:35 -900.574160 0.264924 BFGS: 26 02:36:36 -900.585668 0.254790 BFGS: 27 02:36:36 -900.595912 0.241372 BFGS: 28 02:36:37 -900.606751 0.225248 BFGS: 29 02:36:38 -900.616201 0.207479 BFGS: 30 02:36:38 -900.624269 0.188047 BFGS: 31 02:36:39 -900.631735 0.167758 BFGS: 32 02:36:39 -900.637089 0.157486 BFGS: 33 02:36:40 -900.643090 0.160174 BFGS: 34 02:36:41 -900.647510 0.162685 BFGS: 35 02:36:41 -900.651884 0.165161 BFGS: 36 02:36:42 -900.655188 0.167385 BFGS: 37 02:36:43 -900.658529 0.169407 BFGS: 38 02:36:43 -900.660913 0.171133 BFGS: 39 02:36:44 -900.663801 0.172594 BFGS: 40 02:36:44 -900.666820 0.173714 BFGS: 41 02:36:45 -900.669824 0.174472 BFGS: 42 02:36:45 -900.673500 0.174891 BFGS: 43 02:36:46 -900.676617 0.174936 BFGS: 44 02:36:46 -900.679973 0.174662 BFGS: 45 02:36:47 -900.685133 0.174195 BFGS: 46 02:36:47 -900.689849 0.173381 BFGS: 47 02:36:48 -900.695603 0.172404 BFGS: 48 02:36:48 -900.702511 0.171261 BFGS: 49 02:36:49 -900.708303 0.169819 BFGS: 50 02:36:49 -900.715097 0.168282 BFGS: 51 02:36:50 -900.721221 0.172076 BFGS: 52 02:36:50 -900.726867 0.176737 BFGS: 53 02:36:51 -900.732725 0.180336 BFGS: 54 02:36:52 -900.739648 0.183163 BFGS: 55 02:36:52 -900.747087 0.184949 BFGS: 56 02:36:52 -900.753493 0.185874 BFGS: 57 02:36:53 -900.760234 0.186002 BFGS: 58 02:36:53 -900.766631 0.185364 BFGS: 59 02:36:54 -900.773834 0.183995 BFGS: 60 02:36:54 -900.779820 0.181876 BFGS: 61 02:36:55 -900.787022 0.179256 BFGS: 62 02:36:56 -900.793388 0.175898 BFGS: 63 02:36:56 -900.800486 0.172095 BFGS: 64 02:36:57 -900.806503 0.173915 BFGS: 65 02:36:58 -900.812143 0.176560 BFGS: 66 02:36:58 -900.818259 0.179141 BFGS: 67 02:36:59 -900.823740 0.181626 BFGS: 68 02:37:00 -900.829513 0.183989 BFGS: 69 02:37:01 -900.834970 0.186289 BFGS: 70 02:37:02 -900.840345 0.188488 BFGS: 71 02:37:03 -900.845270 0.190587 BFGS: 72 02:37:04 -900.849908 0.192514 BFGS: 73 02:37:04 -900.854997 0.194442 BFGS: 74 02:37:04 -900.860490 0.196286 BFGS: 75 02:37:05 -900.866243 0.198005 BFGS: 76 02:37:06 -900.871724 0.199726 BFGS: 77 02:37:07 -900.877011 0.201297 BFGS: 78 02:37:07 -900.882316 0.202742 BFGS: 79 02:37:08 -900.887220 0.204118 BFGS: 80 02:37:09 -900.892264 0.205433 BFGS: 81 02:37:09 -900.897711 0.206625 BFGS: 82 02:37:10 -900.902688 0.207801 BFGS: 83 02:37:11 -900.907660 0.208849 BFGS: 84 02:37:11 -900.912532 0.209862 BFGS: 85 02:37:12 -900.918317 0.210758 BFGS: 86 02:37:13 -900.923732 0.211629 BFGS: 87 02:37:13 -900.928898 0.212394 BFGS: 88 02:37:14 -900.934481 0.213135 BFGS: 89 02:37:15 -900.939396 0.213799 BFGS: 90 02:37:15 -900.945596 0.214529 BFGS: 91 02:37:16 -900.951521 0.215102 BFGS: 92 02:37:17 -900.956463 0.215644 BFGS: 93 02:37:18 -900.962034 0.216126 BFGS: 94 02:37:19 -900.967714 0.216633 BFGS: 95 02:37:20 -900.973894 0.217078 BFGS: 96 02:37:20 -900.979470 0.217482 BFGS: 97 02:37:21 -900.985943 0.217852 BFGS: 98 02:37:22 -900.991359 0.218236 BFGS: 99 02:37:22 -900.997546 0.218564 BFGS: 100 02:37:23 -901.002676 0.218868 BFGS: 101 02:37:23 -901.008981 0.219108 BFGS: 102 02:37:24 -901.015294 0.219390 BFGS: 103 02:37:25 -901.021686 0.219647 BFGS: 104 02:37:25 -901.028061 0.219878 BFGS: 105 02:37:26 -901.033452 0.220091 BFGS: 106 02:37:26 -901.040025 0.220265 BFGS: 107 02:37:27 -901.045903 0.220449 BFGS: 108 02:37:28 -901.052050 0.220587 BFGS: 109 02:37:28 -901.059661 0.220754 BFGS: 110 02:37:29 -901.067322 0.220944 BFGS: 111 02:37:29 -901.073682 0.221040 BFGS: 112 02:37:30 -901.080546 0.221190 BFGS: 113 02:37:31 -901.087347 0.221318 BFGS: 114 02:37:32 -901.094826 0.221459 BFGS: 115 02:37:32 -901.102031 0.221563 BFGS: 116 02:37:33 -901.109617 0.221654 BFGS: 117 02:37:33 -901.116179 0.221742 BFGS: 118 02:37:34 -901.122486 0.221786 BFGS: 119 02:37:34 -901.128802 0.221826 BFGS: 120 02:37:34 -901.135147 0.221803 BFGS: 121 02:37:35 -901.142355 0.221780 BFGS: 122 02:37:35 -901.149167 0.221779 BFGS: 123 02:37:35 -901.155663 0.221727 BFGS: 124 02:37:36 -901.162032 0.221676 BFGS: 125 02:37:36 -901.169639 0.221588 BFGS: 126 02:37:37 -901.176516 0.221525 BFGS: 127 02:37:37 -901.183840 0.221446 BFGS: 128 02:37:38 -901.190809 0.221339 BFGS: 129 02:37:39 -901.197703 0.221220 BFGS: 130 02:37:39 -901.204308 0.221099 BFGS: 131 02:37:39 -901.211623 0.220942 BFGS: 132 02:37:40 -901.219726 0.220820 BFGS: 133 02:37:40 -901.226775 0.220694 BFGS: 134 02:37:41 -901.234835 0.220523 BFGS: 135 02:37:41 -901.243511 0.220378 BFGS: 136 02:37:42 -901.251007 0.221648 BFGS: 137 02:37:42 -901.258816 0.223225 BFGS: 138 02:37:43 -901.265287 0.224765 BFGS: 139 02:37:44 -901.272977 0.226224 BFGS: 140 02:37:44 -901.280556 0.227661 BFGS: 141 02:37:45 -901.287524 0.229054 BFGS: 142 02:37:45 -901.294709 0.230414 BFGS: 143 02:37:46 -901.302762 0.231728 BFGS: 144 02:37:46 -901.311387 0.232989 BFGS: 145 02:37:46 -901.319007 0.234235 BFGS: 146 02:37:47 -901.327088 0.235387 BFGS: 147 02:37:48 -901.334787 0.236534 BFGS: 148 02:37:48 -901.342439 0.237631 BFGS: 149 02:37:49 -901.351187 0.238708 BFGS: 150 02:37:49 -901.358822 0.239754 BFGS: 151 02:37:50 -901.367691 0.240731 BFGS: 152 02:37:51 -901.374932 0.241643 BFGS: 153 02:37:52 -901.382523 0.242548 BFGS: 154 02:37:52 -901.390198 0.243373 BFGS: 155 02:37:53 -901.398401 0.244206 BFGS: 156 02:37:54 -901.407435 0.244933 BFGS: 157 02:37:54 -901.415070 0.245650 BFGS: 158 02:37:55 -901.423761 0.246346 BFGS: 159 02:37:55 -901.431890 0.246975 BFGS: 160 02:37:56 -901.440229 0.247575 BFGS: 161 02:37:56 -901.449346 0.248175 BFGS: 162 02:37:57 -901.457831 0.248635 BFGS: 163 02:37:57 -901.465641 0.249094 BFGS: 164 02:37:58 -901.475289 0.249518 BFGS: 165 02:37:58 -901.484760 0.249903 BFGS: 166 02:37:59 -901.492099 0.250222 BFGS: 167 02:37:59 -901.500118 0.250498 BFGS: 168 02:38:00 -901.508749 0.250704 BFGS: 169 02:38:01 -901.516450 0.250857 BFGS: 170 02:38:01 -901.525801 0.250988 BFGS: 171 02:38:02 -901.534068 0.251014 BFGS: 172 02:38:02 -901.542200 0.251001 BFGS: 173 02:38:02 -901.550604 0.250928 BFGS: 174 02:38:03 -901.560069 0.250804 BFGS: 175 02:38:03 -901.569217 0.250623 BFGS: 176 02:38:03 -901.577996 0.250381 BFGS: 177 02:38:04 -901.587160 0.250080 BFGS: 178 02:38:04 -901.595137 0.249700 BFGS: 179 02:38:04 -901.603751 0.249271 BFGS: 180 02:38:05 -901.612073 0.248758 BFGS: 181 02:38:05 -901.621062 0.248181 BFGS: 182 02:38:06 -901.629760 0.247627 BFGS: 183 02:38:07 -901.638189 0.247238 BFGS: 184 02:38:08 -901.646265 0.246780 BFGS: 185 02:38:08 -901.656060 0.246287 BFGS: 186 02:38:09 -901.664535 0.245695 BFGS: 187 02:38:09 -901.674666 0.245041 BFGS: 188 02:38:10 -901.683019 0.244289 BFGS: 189 02:38:11 -901.692212 0.243456 BFGS: 190 02:38:11 -901.701082 0.242541 BFGS: 191 02:38:12 -901.709732 0.241528 BFGS: 192 02:38:12 -901.719749 0.240406 BFGS: 193 02:38:13 -901.729921 0.239256 BFGS: 194 02:38:13 -901.739383 0.237967 BFGS: 195 02:38:14 -901.749076 0.236584 BFGS: 196 02:38:15 -901.758305 0.235135 BFGS: 197 02:38:15 -901.767983 0.233601 BFGS: 198 02:38:16 -901.777073 0.231918 BFGS: 199 02:38:16 -901.786328 0.230127 BFGS: 200 02:38:17 -901.794720 0.228209 BFGS: 201 02:38:17 -901.804033 0.226177 BFGS: 202 02:38:18 -901.813673 0.224021 BFGS: 203 02:38:18 -901.823982 0.221768 BFGS: 204 02:38:19 -901.833005 0.219288 BFGS: 205 02:38:19 -901.842411 0.216739 BFGS: 206 02:38:20 -901.851201 0.214022 BFGS: 207 02:38:20 -901.860181 0.211165 BFGS: 208 02:38:20 -901.869117 0.208133 BFGS: 209 02:38:21 -901.877476 0.204927 BFGS: 210 02:38:21 -901.887748 0.202990 BFGS: 211 02:38:22 -901.897679 0.203445 BFGS: 212 02:38:22 -901.907221 0.203762 BFGS: 213 02:38:23 -901.917729 0.204033 BFGS: 214 02:38:23 -901.926494 0.204098 BFGS: 215 02:38:23 -901.935635 0.204106 BFGS: 216 02:38:24 -901.944688 0.203900 BFGS: 217 02:38:24 -901.954447 0.203528 BFGS: 218 02:38:24 -901.963053 0.202981 BFGS: 219 02:38:25 -901.971719 0.202263 BFGS: 220 02:38:26 -901.980892 0.201223 BFGS: 221 02:38:26 -901.990344 0.199863 BFGS: 222 02:38:27 -901.998508 0.198192 BFGS: 223 02:38:27 -902.006850 0.196098 BFGS: 224 02:38:28 -902.015013 0.193486 BFGS: 225 02:38:28 -902.022886 0.190256 BFGS: 226 02:38:28 -902.031756 0.186296 BFGS: 227 02:38:29 -902.039911 0.181290 BFGS: 228 02:38:29 -902.048295 0.174827 BFGS: 229 02:38:30 -902.057017 0.166891 BFGS: 230 02:38:30 -902.066892 0.157169 BFGS: 231 02:38:31 -902.075215 0.146289 BFGS: 232 02:38:31 -902.084737 0.132883 BFGS: 233 02:38:31 -902.096082 0.110292 BFGS: 234 02:38:32 -902.109021 0.094844 BFGS: 235 02:38:32 -902.115911 0.092320 BFGS: 236 02:38:33 -902.122448 0.087689 BFGS: 237 02:38:33 -902.128496 0.086403 BFGS: 238 02:38:33 -902.134126 0.087539 BFGS: 239 02:38:34 -902.138525 0.087802 BFGS: 240 02:38:34 -902.143163 0.087406 BFGS: 241 02:38:35 -902.147097 0.086347 BFGS: 242 02:38:35 -902.151826 0.084652 BFGS: 243 02:38:36 -902.155209 0.082289 BFGS: 244 02:38:36 -902.156974 0.079210 BFGS: 245 02:38:37 -902.160000 0.075202 BFGS: 246 02:38:37 -902.162672 0.070549 BFGS: 247 02:38:38 -902.165815 0.067283 BFGS: 248 02:38:38 -902.167202 0.069235 BFGS: 249 02:38:39 -902.168947 0.069513 BFGS: 250 02:38:39 -902.171809 0.066266 BFGS: 251 02:38:40 -902.174751 0.057024 BFGS: 252 02:38:40 -902.180604 0.063081 BFGS: 253 02:38:41 -902.184290 0.065832 BFGS: 254 02:38:41 -902.187510 0.066635 BFGS: 255 02:38:42 -902.190427 0.066150 BFGS: 256 02:38:42 -902.193493 0.064451 BFGS: 257 02:38:42 -902.195557 0.061335 BFGS: 258 02:38:43 -902.197165 0.056397 BFGS: 259 02:38:43 -902.199163 0.048936 BFGS: 260 02:38:43 -902.201481 0.040031 BFGS: 261 02:38:44 -902.203965 0.038154 BFGS: 262 02:38:44 -902.206763 0.039702 BFGS: 263 02:38:44 -902.208581 0.044724 BFGS: 264 02:38:44 -902.209330 0.042634 BFGS: 265 02:38:45 -902.209900 0.036813 BFGS: 266 02:38:45 -902.210101 0.030275 BFGS: 267 02:38:46 -902.210366 0.024043 BFGS: 268 02:38:46 -902.211422 0.025720 BFGS: 269 02:38:47 -902.212402 0.026957 BFGS: 270 02:38:47 -902.212987 0.021291 BFGS: 271 02:38:48 -902.213153 0.017716 BFGS: 272 02:38:48 -902.213320 0.016718 BFGS: 273 02:38:48 -902.213428 0.017860 BFGS: 274 02:38:49 -902.213195 0.020309 BFGS: 275 02:38:49 -902.213003 0.019986 BFGS: 276 02:38:49 -902.213188 0.016990 BFGS: 277 02:38:50 -902.213467 0.016925 BFGS: 278 02:38:50 -902.213807 0.021970 BFGS: 279 02:38:50 -902.214215 0.022771 BFGS: 280 02:38:51 -902.215449 0.019885 BFGS: 281 02:38:51 -902.216001 0.016961 BFGS: 282 02:38:52 -902.216878 0.015338 BFGS: 283 02:38:52 -902.216809 0.015291 BFGS: 284 02:38:52 -902.216908 0.016111 BFGS: 285 02:38:53 -902.216369 0.014242 BFGS: 286 02:38:53 -902.216852 0.012977 BFGS: 287 02:38:53 -902.216884 0.013202 BFGS: 288 02:38:54 -902.217844 0.012680 BFGS: 289 02:38:54 -902.217855 0.013854 BFGS: 290 02:38:54 -902.217877 0.015029 BFGS: 291 02:38:55 -902.217907 0.016050 BFGS: 292 02:38:55 -902.217680 0.016515 BFGS: 293 02:38:56 -902.218060 0.016266 BFGS: 294 02:38:56 -902.218143 0.015249 BFGS: 295 02:38:56 -902.218235 0.014737 BFGS: 296 02:38:57 -902.218345 0.016147 BFGS: 297 02:38:57 -902.218486 0.016609 BFGS: 298 02:38:58 -902.218720 0.023180 BFGS: 299 02:38:58 -902.219699 0.028105 BFGS: 300 02:38:59 -902.219961 0.027449 BFGS: 301 02:38:59 -902.219897 0.022022 BFGS: 302 02:38:59 -902.219820 0.020099 BFGS: 303 02:39:00 -902.220584 0.017295 BFGS: 304 02:39:00 -902.220737 0.018018 BFGS: 305 02:39:01 -902.221481 0.018682 BFGS: 306 02:39:01 -902.221922 0.018247 BFGS: 307 02:39:01 -902.222422 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-918.366483 0.000000 BFGS: 9914 03:50:07 -918.366485 0.000000 BFGS: 9915 03:50:08 -918.366483 0.000000 BFGS: 9916 03:50:09 -918.366487 0.000001 BFGS: 9917 03:50:10 -918.366484 0.000001 BFGS: 9918 03:50:11 -918.366484 0.000001 BFGS: 9919 03:50:11 -918.366482 0.000000 BFGS: 9920 03:50:12 -918.366486 0.000000 BFGS: 9921 03:50:12 -918.366485 0.000001 BFGS: 9922 03:50:13 -918.366486 0.000000 BFGS: 9923 03:50:13 -918.366483 0.000000 BFGS: 9924 03:50:14 -918.366484 0.000000 BFGS: 9925 03:50:14 -918.366483 0.000001 BFGS: 9926 03:50:15 -918.366485 0.000001 BFGS: 9927 03:50:15 -918.366483 0.000001 BFGS: 9928 03:50:16 -918.366487 0.000000 BFGS: 9929 03:50:16 -918.366485 0.000001 BFGS: 9930 03:50:17 -918.366482 0.000000 BFGS: 9931 03:50:17 -918.366485 0.000001 BFGS: 9932 03:50:17 -918.366483 0.000001 BFGS: 9933 03:50:18 -918.366488 0.000001 BFGS: 9934 03:50:18 -918.366482 0.000000 BFGS: 9935 03:50:19 -918.366482 0.000000 BFGS: 9936 03:50:19 -918.366485 0.000000 BFGS: 9937 03:50:20 -918.366485 0.000001 BFGS: 9938 03:50:20 -918.366486 0.000001 BFGS: 9939 03:50:21 -918.366483 0.000000 BFGS: 9940 03:50:21 -918.366485 0.000001 BFGS: 9941 03:50:22 -918.366481 0.000000 BFGS: 9942 03:50:23 -918.366485 0.000000 BFGS: 9943 03:50:23 -918.366484 0.000001 BFGS: 9944 03:50:24 -918.366485 0.000001 BFGS: 9945 03:50:24 -918.366484 0.000000 BFGS: 9946 03:50:25 -918.366486 0.000001 BFGS: 9947 03:50:26 -918.366481 0.000000 BFGS: 9948 03:50:26 -918.366486 0.000001 BFGS: 9949 03:50:27 -918.366485 0.000001 BFGS: 9950 03:50:28 -918.366486 0.000000 BFGS: 9951 03:50:28 -918.366482 0.000000 BFGS: 9952 03:50:29 -918.366485 0.000001 BFGS: 9953 03:50:30 -918.366483 0.000001 BFGS: 9954 03:50:30 -918.366487 0.000001 BFGS: 9955 03:50:31 -918.366483 0.000001 BFGS: 9956 03:50:32 -918.366484 0.000000 BFGS: 9957 03:50:32 -918.366484 0.000000 BFGS: 9958 03:50:33 -918.366486 0.000001 BFGS: 9959 03:50:33 -918.366486 0.000001 BFGS: 9960 03:50:34 -918.366484 0.000000 BFGS: 9961 03:50:34 -918.366487 0.000001 BFGS: 9962 03:50:34 -918.366478 0.000000 BFGS: 9963 03:50:35 -918.366485 0.000001 BFGS: 9964 03:50:35 -918.366483 0.000001 BFGS: 9965 03:50:35 -918.366486 0.000001 BFGS: 9966 03:50:36 -918.366486 0.000001 BFGS: 9967 03:50:37 -918.366483 0.000000 BFGS: 9968 03:50:37 -918.366485 0.000001 BFGS: 9969 03:50:38 -918.366482 0.000000 BFGS: 9970 03:50:38 -918.366486 0.000001 BFGS: 9971 03:50:39 -918.366486 0.000001 BFGS: 9972 03:50:39 -918.366484 0.000000 BFGS: 9973 03:50:40 -918.366482 0.000000 BFGS: 9974 03:50:41 -918.366484 0.000001 BFGS: 9975 03:50:41 -918.366485 0.000001 BFGS: 9976 03:50:41 -918.366486 0.000001 BFGS: 9977 03:50:42 -918.366484 0.000000 BFGS: 9978 03:50:42 -918.366483 0.000000 BFGS: 9979 03:50:43 -918.366484 0.000000 BFGS: 9980 03:50:43 -918.366485 0.000001 BFGS: 9981 03:50:44 -918.366485 0.000001 BFGS: 9982 03:50:44 -918.366486 0.000000 BFGS: 9983 03:50:45 -918.366485 0.000000 BFGS: 9984 03:50:45 -918.366484 0.000001 BFGS: 9985 03:50:46 -918.366481 0.000001 BFGS: 9986 03:50:47 -918.366486 0.000001 BFGS: 9987 03:50:48 -918.366485 0.000001 BFGS: 9988 03:50:48 -918.366485 0.000000 BFGS: 9989 03:50:49 -918.366483 0.000000 BFGS: 9990 03:50:50 -918.366488 0.000001 BFGS: 9991 03:50:50 -918.366482 0.000001 BFGS: 9992 03:50:51 -918.366486 0.000000 BFGS: 9993 03:50:51 -918.366483 0.000001 BFGS: 9994 03:50:52 -918.366484 0.000000 BFGS: 9995 03:50:52 -918.366485 0.000000 BFGS: 9996 03:50:53 -918.366482 0.000000 BFGS: 9997 03:50:53 -918.366486 0.000001 BFGS: 9998 03:50:53 -918.366486 0.000001 BFGS: 9999 03:50:54 -918.366481 0.000001 BFGS: 10000 03:50:54 -918.366484 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.378838704223558e-07 eV/Angstrom Maximum stress component: 3.49775098737899e-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 = [[0.80749989 0.96752716 0.40668564] [0.19250011 0.03247284 0.59331436] [0.58481188 0.93016611 0.58416253] [0.41518812 0.06983389 0.41583747] [0.83549936 0.08863389 0.84304084] [0.16450064 0.91136611 0.15695916] [0.69224808 0.17402733 0.48256125] [0.30775192 0.82597267 0.51743875] [0.64526055 0.50484875 0.29424931] [0.35473945 0.49515125 0.70575069] [0.84420339 0.66989953 0.18200663] [0.15579661 0.33010047 0.81799337] [0.72554299 0.7648141 0.8517888 ] [0.27445701 0.2351859 0.1482112 ] [0.78351428 0.78298294 0.56470495] [0.21648572 0.21701706 0.43529505] [0.01753808 0.8972906 0.87771241] [0.98246192 0.1027094 0.12228759] [0.95518723 0.36471444 0.91404807] [0.04481277 0.63528556 0.08595193] [0.57546259 0.40279844 0.55047834] [0.42453741 0.59720156 0.44952166] [0.53616514 0.18622678 0.13435001] [0.46383486 0.81377322 0.86564999] [0.57752563 0.69414844 0.1298919 ] [0.42247437 0.30585156 0.8701081 ] [0.8965562 0.40360886 0.23860751] [0.1034438 0.59639114 0.76139249] [0.85545129 0.59431957 0.72463333] [0.14454871 0.40568043 0.27536667] [0.69459842 0.3476626 0.92795835] [0.30540158 0.6523374 0.07204165] [0.56481497 0.32532147 0.04016606] [0.43518503 0.67467853 0.95983394] [0.55452023 0.205699 0.39643871] [0.44547977 0.794301 0.60356129] [0.85818196 0.92346279 0.85379037] [0.14181804 0.07653721 0.14620963] [0.74257685 0.75083744 0.29096578] [0.25742315 0.24916256 0.70903422] [0.03248022 0.71978257 0.89088849] [0.96751978 0.28021743 0.10911151] [0.87481128 0.49673697 0.07377801] [0.12518872 0.50326303 0.92622199] [0.74050923 0.06785288 0.59014155] [0.25949077 0.93214712 0.40985845] [0.69983326 0.58981177 0.59335088] [0.30016674 0.41018823 0.40664912]] cellpar = Cell([[9.997047249813246, -2.097368581883421, -1.009358563344253], [-1.541146457678911, 9.210715512698966, -0.8005730742654954], [-1.0128390039391335, -2.2973719525993213, 6.076751555132313]]) forces = [[ 5.19274375e-08 -9.60735454e-09 -4.09463820e-08] [-5.19274375e-08 9.60735454e-09 4.09463820e-08] [ 1.73946735e-07 6.75237872e-08 1.12290586e-07] [-1.73946735e-07 -6.75237872e-08 -1.12290586e-07] [-4.16790792e-08 1.37840965e-07 -3.25436183e-08] [ 4.16790792e-08 -1.37840965e-07 3.25436183e-08] [ 3.86948682e-08 1.58424634e-08 2.54003152e-08] [-3.86948682e-08 -1.58424634e-08 -2.54003152e-08] [ 6.80057755e-08 4.00369813e-08 1.53043312e-07] [-6.80057755e-08 -4.00369813e-08 -1.53043312e-07] [ 4.73959790e-08 3.08562098e-10 -3.84480065e-08] [-4.73959790e-08 -3.08562098e-10 3.84480065e-08] [-6.58874358e-08 -1.18977085e-07 -2.08740264e-08] [ 6.58874358e-08 1.18977085e-07 2.08740264e-08] [-4.67292562e-08 -3.16173264e-08 2.93048251e-08] [ 4.67292562e-08 3.16173264e-08 -2.93048251e-08] [-8.04110664e-08 -9.80480295e-08 -5.76148730e-08] [ 8.04110664e-08 9.80480295e-08 5.76148730e-08] [-2.47293960e-08 -1.92733827e-07 1.31570325e-08] [ 2.47293960e-08 1.92733827e-07 -1.31570325e-08] [-6.28020163e-08 6.23488882e-08 1.21522956e-09] [ 6.28020163e-08 -6.23488882e-08 -1.21522956e-09] [-8.19682026e-08 8.32574569e-09 -1.09448429e-08] [ 8.19682026e-08 -8.32574569e-09 1.09448429e-08] [ 1.57863145e-07 -2.92726144e-08 8.03160476e-08] [-1.57863145e-07 2.92726144e-08 -8.03160476e-08] [-3.63399274e-09 2.98196276e-08 -3.19526078e-08] [ 3.63399274e-09 -2.98196276e-08 3.19526078e-08] [ 9.53774816e-09 -2.75453382e-09 1.12575539e-08] [-9.53774816e-09 2.75453382e-09 -1.12575539e-08] [ 4.92031104e-09 -3.21974613e-08 -4.09261494e-08] [-4.92031104e-09 3.21974613e-08 4.09261494e-08] [ 2.20196102e-07 -3.69221924e-08 1.18267161e-07] [-2.20196102e-07 3.69221924e-08 -1.18267161e-07] [-2.02214963e-07 8.79730801e-08 3.23811183e-08] [ 2.02214963e-07 -8.79730801e-08 -3.23811183e-08] [ 8.91757710e-08 -4.37883870e-07 1.54610733e-07] [-8.91757710e-08 4.37883870e-07 -1.54610733e-07] [-9.90320444e-08 -8.83404278e-08 2.50843143e-07] [ 9.90320444e-08 8.83404278e-08 -2.50843143e-07] [-8.46779868e-08 1.82103209e-07 1.20631940e-07] [ 8.46779868e-08 -1.82103209e-07 -1.20631940e-07] [ 1.61067052e-07 -1.85541052e-07 1.36816259e-07] [-1.61067052e-07 1.85541052e-07 -1.36816259e-07] [ 5.05437316e-08 -1.96262361e-08 -4.44537462e-09] [-5.05437316e-08 1.96262361e-08 4.44537462e-09] [ 3.52600693e-08 -5.12769939e-08 -1.34637016e-07] [-3.52600693e-08 5.12769939e-08 1.34637016e-07]] stress = [-1.48976886e-09 3.49775099e-09 -3.13740854e-09 1.59636669e-09 -2.70953672e-09 -4.32243025e-10] energy per atom = -19.132635079565773 =============================================== ==== 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 03:51:00 -924.110211 3.514271 BFGS: 1 03:51:01 -925.904900 1.429477 BFGS: 2 03:51:01 -926.357441 0.828254 BFGS: 3 03:51:01 -926.678065 0.615747 BFGS: 4 03:51:01 -926.779132 0.386852 BFGS: 5 03:51:02 -926.819594 0.272518 BFGS: 6 03:51:02 -926.840931 0.189119 BFGS: 7 03:51:03 -926.851990 0.150309 BFGS: 8 03:51:03 -926.858004 0.153575 BFGS: 9 03:51:04 -926.861790 0.152389 BFGS: 10 03:51:04 -926.864354 0.146953 BFGS: 11 03:51:05 -926.866231 0.137485 BFGS: 12 03:51:06 -926.869419 0.122371 BFGS: 13 03:51:06 -926.873195 0.101356 BFGS: 14 03:51:07 -926.877364 0.091032 BFGS: 15 03:51:08 -926.880237 0.079964 BFGS: 16 03:51:08 -926.882240 0.064760 BFGS: 17 03:51:09 -926.884534 0.055447 BFGS: 18 03:51:09 -926.885565 0.057110 BFGS: 19 03:51:10 -926.886342 0.050753 BFGS: 20 03:51:11 -926.886888 0.044354 BFGS: 21 03:51:12 -926.887891 0.055316 BFGS: 22 03:51:13 -926.888227 0.053983 BFGS: 23 03:51:13 -926.889176 0.046638 BFGS: 24 03:51:14 -926.891242 0.056388 BFGS: 25 03:51:14 -926.892333 0.055934 BFGS: 26 03:51:15 -926.892765 0.059171 BFGS: 27 03:51:16 -926.893533 0.047201 BFGS: 28 03:51:17 -926.894333 0.038883 BFGS: 29 03:51:17 -926.895114 0.037163 BFGS: 30 03:51:18 -926.895051 0.035809 BFGS: 31 03:51:19 -926.895489 0.032288 BFGS: 32 03:51:19 -926.895878 0.034306 BFGS: 33 03:51:20 -926.896173 0.029925 BFGS: 34 03:51:21 -926.896426 0.020694 BFGS: 35 03:51:21 -926.896262 0.020167 BFGS: 36 03:51:22 -926.896786 0.023270 BFGS: 37 03:51:22 -926.896988 0.024592 BFGS: 38 03:51:23 -926.897400 0.021945 BFGS: 39 03:51:23 -926.897404 0.022048 BFGS: 40 03:51:24 -926.896872 0.018607 BFGS: 41 03:51:24 -926.897000 0.012969 BFGS: 42 03:51:25 -926.897099 0.014735 BFGS: 43 03:51:26 -926.897419 0.014354 BFGS: 44 03:51:26 -926.897502 0.010759 BFGS: 45 03:51:27 -926.897566 0.011309 BFGS: 46 03:51:28 -926.897750 0.009347 BFGS: 47 03:51:28 -926.897161 0.009964 BFGS: 48 03:51:29 -926.897215 0.010296 BFGS: 49 03:51:30 -926.897232 0.012039 BFGS: 50 03:51:30 -926.897282 0.012578 BFGS: 51 03:51:31 -926.897072 0.012946 BFGS: 52 03:51:32 -926.897125 0.012812 BFGS: 53 03:51:32 -926.896836 0.010528 BFGS: 54 03:51:33 -926.896895 0.012334 BFGS: 55 03:51:33 -926.896931 0.012665 BFGS: 56 03:51:33 -926.897000 0.012925 BFGS: 57 03:51:34 -926.896927 0.015383 BFGS: 58 03:51:34 -926.897018 0.016317 BFGS: 59 03:51:35 -926.897005 0.021686 BFGS: 60 03:51:36 -926.897328 0.023598 BFGS: 61 03:51:36 -926.897402 0.018826 BFGS: 62 03:51:37 -926.897853 0.015650 BFGS: 63 03:51:37 -926.897737 0.013398 BFGS: 64 03:51:38 -926.897773 0.012477 BFGS: 65 03:51:38 -926.897830 0.015166 BFGS: 66 03:51:39 -926.897902 0.018869 BFGS: 67 03:51:39 -926.898340 0.018568 BFGS: 68 03:51:40 -926.898359 0.015683 BFGS: 69 03:51:40 -926.898250 0.012475 BFGS: 70 03:51:40 -926.898518 0.012510 BFGS: 71 03:51:41 -926.898379 0.012667 BFGS: 72 03:51:41 -926.898462 0.014834 BFGS: 73 03:51:42 -926.898752 0.016319 BFGS: 74 03:51:42 -926.898986 0.016792 BFGS: 75 03:51:43 -926.899377 0.018384 BFGS: 76 03:51:43 -926.899465 0.015310 BFGS: 77 03:51:44 -926.899290 0.015983 BFGS: 78 03:51:44 -926.899378 0.013880 BFGS: 79 03:51:45 -926.899437 0.012458 BFGS: 80 03:51:45 -926.899682 0.011905 BFGS: 81 03:51:46 -926.899535 0.010062 BFGS: 82 03:51:46 -926.899596 0.012826 BFGS: 83 03:51:47 -926.899046 0.014420 BFGS: 84 03:51:47 -926.899095 0.014952 BFGS: 85 03:51:49 -926.899139 0.014087 BFGS: 86 03:51:49 -926.899357 0.010724 BFGS: 87 03:51:50 -926.899411 0.009716 BFGS: 88 03:51:50 -926.899288 0.011865 BFGS: 89 03:51:51 -926.899603 0.011357 BFGS: 90 03:51:51 -926.899359 0.007968 BFGS: 91 03:51:51 -926.899558 0.005863 BFGS: 92 03:51:52 -926.899400 0.006520 BFGS: 93 03:51:52 -926.899432 0.008810 BFGS: 94 03:51:52 -926.899183 0.010229 BFGS: 95 03:51:53 -926.899418 0.011997 BFGS: 96 03:51:53 -926.899285 0.010783 BFGS: 97 03:51:53 -926.898784 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9928 05:27:49 -926.899564 0.000005 BFGS: 9929 05:27:50 -926.899561 0.000006 BFGS: 9930 05:27:50 -926.899750 0.000155 BFGS: 9931 05:27:51 -926.899562 0.000005 BFGS: 9932 05:27:51 -926.899565 0.000006 BFGS: 9933 05:27:52 -926.899564 0.000005 BFGS: 9934 05:27:53 -926.899562 0.000005 BFGS: 9935 05:27:54 -926.899565 0.000005 BFGS: 9936 05:27:55 -926.899565 0.000005 BFGS: 9937 05:27:56 -926.899561 0.000005 BFGS: 9938 05:27:57 -926.899566 0.000005 BFGS: 9939 05:27:57 -926.899564 0.000006 BFGS: 9940 05:27:58 -926.899565 0.000005 BFGS: 9941 05:27:59 -926.899560 0.000006 BFGS: 9942 05:28:00 -926.899566 0.000005 BFGS: 9943 05:28:00 -926.899565 0.000006 BFGS: 9944 05:28:01 -926.899565 0.000005 BFGS: 9945 05:28:02 -926.899562 0.000005 BFGS: 9946 05:28:03 -926.899565 0.000006 BFGS: 9947 05:28:03 -926.899561 0.000005 BFGS: 9948 05:28:04 -926.899566 0.000006 BFGS: 9949 05:28:04 -926.899566 0.000005 BFGS: 9950 05:28:05 -926.899748 0.000155 BFGS: 9951 05:28:06 -926.899744 0.000156 BFGS: 9952 05:28:06 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0.000005 BFGS: 9977 05:28:27 -926.899562 0.000006 BFGS: 9978 05:28:28 -926.899747 0.000155 BFGS: 9979 05:28:28 -926.899566 0.000005 BFGS: 9980 05:28:29 -926.899563 0.000005 BFGS: 9981 05:28:30 -926.899565 0.000005 BFGS: 9982 05:28:31 -926.899564 0.000006 BFGS: 9983 05:28:31 -926.899561 0.000005 BFGS: 9984 05:28:32 -926.899566 0.000005 BFGS: 9985 05:28:32 -926.899563 0.000006 BFGS: 9986 05:28:33 -926.899749 0.000156 BFGS: 9987 05:28:34 -926.899559 0.000005 BFGS: 9988 05:28:35 -926.899565 0.000006 BFGS: 9989 05:28:36 -926.899750 0.000156 BFGS: 9990 05:28:36 -926.899561 0.000005 BFGS: 9991 05:28:37 -926.899568 0.000005 BFGS: 9992 05:28:38 -926.899562 0.000006 BFGS: 9993 05:28:39 -926.899564 0.000005 BFGS: 9994 05:28:40 -926.899562 0.000006 BFGS: 9995 05:28:41 -926.899564 0.000005 BFGS: 9996 05:28:42 -926.899567 0.000005 BFGS: 9997 05:28:42 -926.899565 0.000005 BFGS: 9998 05:28:43 -926.899561 0.000005 BFGS: 9999 05:28:44 -926.899564 0.000006 BFGS: 10000 05:28:45 -926.899565 0.000006 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.3303374653133805e-06 eV/Angstrom Maximum stress component: 2.9532189362992724e-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 = [[0.13115724 0.56417825 0.68340363] [0.86884276 0.43582175 0.31659637] [0.56858668 0.39140307 0.11358757] [0.43141332 0.60859693 0.88641243] [0.47283087 0.08965381 0.88558824] [0.52716913 0.91034619 0.11441176] [0.39262794 0.30327156 0.01159546] [0.60737206 0.69672844 0.98840454] [0.36422204 0.32118088 0.51834306] [0.63577796 0.67881912 0.48165694] [0.3166826 0.29531076 0.67615202] [0.6833174 0.70468924 0.32384798] [0.27523619 0.33715357 0.83371829] [0.72476381 0.66284643 0.16628171] [0.42746657 0.28645318 0.19790232] [0.57253343 0.71354682 0.80209768] [0.47065879 0.93748284 0.64359097] [0.52934121 0.06251716 0.35640903] [0.49927289 0.57627099 0.33240184] [0.50072711 0.42372901 0.66759816] [0.33746467 0.33950388 0.34170417] [0.66253533 0.66049612 0.65829583] [0.81584851 0.41760702 0.58324399] [0.18415149 0.58239298 0.41675601] [0.22613273 0.06342265 0.42465654] [0.77386727 0.93657735 0.57534346] [0.13822194 0.87526494 0.5460986 ] [0.86177806 0.12473506 0.4539014 ] [0.82897643 0.95536954 0.29052559] [0.17102357 0.04463046 0.70947441] [0.97650966 0.99215468 0.61827052] [0.02349034 0.00784532 0.38172948] [0.10255004 0.86603837 0.64198823] [0.89744996 0.13396163 0.35801177] [0.44431572 0.32289307 0.30569953] [0.55568428 0.67710693 0.69430047] [0.22034776 0.30779983 0.72831044] [0.77965224 0.69220017 0.27168956] [0.27683099 0.32583084 0.42180398] [0.72316901 0.67416916 0.57819602] [0.41408195 0.24475021 0.62567564] [0.58591805 0.75524979 0.37432436] [0.38758229 0.34209611 0.90420077] [0.61241771 0.65790389 0.09579923] [0.47416515 0.22043502 0.11064098] [0.52583485 0.77956498 0.88935902] [0.14300493 0.87982875 0.43973909] [0.85699507 0.12017125 0.56026091]] cellpar = Cell([[12.991542267647064, -0.06956523462439022, -0.030943477144693154], [0.9310981814790837, 5.034001915855566, 0.039835733001297904], [-3.514868821530241, 0.9366964330636824, 14.606544790542644]]) forces = [[ 1.26271055e-06 2.02473970e-07 7.33553983e-07] [-1.26271055e-06 -2.02473970e-07 -7.33553983e-07] [-1.09032866e-06 6.91367931e-07 -5.29120419e-07] [ 1.09032866e-06 -6.91367931e-07 5.29120419e-07] [ 6.16970558e-07 -3.90286354e-07 3.44202018e-07] [-6.16970558e-07 3.90286354e-07 -3.44202018e-07] [ 9.53287344e-07 -5.37368671e-07 4.12298048e-07] [-9.53287344e-07 5.37368671e-07 -4.12298048e-07] [-2.50933036e-06 8.55521603e-07 -7.83616015e-07] [ 2.50933036e-06 -8.55521603e-07 7.83616015e-07] [ 1.84728704e-07 -8.70383195e-08 -6.55587809e-07] [-1.84728704e-07 8.70383195e-08 6.55587809e-07] [-7.70264617e-07 -3.86216261e-08 -2.72434338e-07] [ 7.70264617e-07 3.86216261e-08 2.72434338e-07] [ 6.75288278e-07 -1.05412987e-08 -1.65181857e-07] [-6.75288278e-07 1.05412987e-08 1.65181857e-07] [-1.29472245e-06 5.42571777e-07 4.75481330e-07] [ 1.29472245e-06 -5.42571777e-07 -4.75481330e-07] [ 1.29374575e-06 -6.03251331e-07 -3.86157111e-07] [-1.29374575e-06 6.03251331e-07 3.86157111e-07] [-2.86667663e-06 6.61087055e-07 2.67884970e-07] [ 2.86667663e-06 -6.61087055e-07 -2.67884970e-07] [-4.32101033e-06 3.97700601e-07 -3.17562606e-07] [ 4.32101033e-06 -3.97700601e-07 3.17562606e-07] [ 2.82955200e-06 -4.53720175e-07 9.54553808e-08] [-2.82955200e-06 4.53720175e-07 -9.54553808e-08] [ 5.87927289e-07 -3.64932104e-07 1.00743872e-06] [-5.87927289e-07 3.64932104e-07 -1.00743872e-06] [-1.36265518e-06 1.40418628e-08 3.06932954e-07] [ 1.36265518e-06 -1.40418628e-08 -3.06932954e-07] [ 7.94260928e-07 -3.04384253e-07 -3.42909439e-07] [-7.94260928e-07 3.04384253e-07 3.42909439e-07] [-3.38831023e-06 1.50958217e-06 -1.07023772e-06] [ 3.38831023e-06 -1.50958217e-06 1.07023772e-06] [-5.78289680e-07 -9.22436789e-07 2.44436987e-06] [ 5.78289680e-07 9.22436789e-07 -2.44436987e-06] [ 9.01464918e-07 -1.05758991e-06 2.10997240e-07] [-9.01464918e-07 1.05758991e-06 -2.10997240e-07] [ 9.04119131e-07 -4.16339012e-07 -2.08951580e-07] [-9.04119131e-07 4.16339012e-07 2.08951580e-07] [ 3.23424345e-06 -1.53904433e-06 5.78709683e-07] [-3.23424345e-06 1.53904433e-06 -5.78709683e-07] [-1.41483865e-06 8.37027150e-08 -2.01452247e-07] [ 1.41483865e-06 -8.37027150e-08 2.01452247e-07] [-1.23712845e-06 5.23626056e-07 9.07395501e-08] [ 1.23712845e-06 -5.23626056e-07 -9.07395501e-08] [-5.33033747e-06 1.14932887e-06 -5.22642445e-07] [ 5.33033747e-06 -1.14932887e-06 5.22642445e-07]] stress = [ 3.11387764e-09 -2.95321894e-08 -1.12422268e-08 2.11091202e-09 -2.09234145e-08 6.77239718e-09] energy per atom = -19.310407601234928 =============================================== 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