element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP48_2_16i_8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['11.5556', '1.0100471', '0.64779847', '94.7244', '96.1759', '104.8537', '0.2302782', '0.36309291', '0.6700198', '0.52324768', '0.8655251', '0.085398183', '0.33354903', '0.68000774', '0.98111034', '0.13550887', '0.50528052', '0.87345977', '0.4315926', '0.81191551', '0.73722872', '0.35052423', '0.99177024', '0.62800274', '0.43583482', '0.85677762', '0.39749246', '0.0022988848', '0.64642472', '0.39519241', '0.17625136', '0.61636861', '0.20774782', '0.1669894', '0.54043127', '0.53053792', '0.22514745', '0.77227391', '0.50809308', '0.44780501', '0.32399935', '0.099067138', '0.30569484', '0.46824307', '0.1067649', '0.37179974', '0.22309719', '0.64225231', '0.46944382', '0.45741311', '0.73041102', '0.36377215', '0.37555261', '0.40011857', '0.35914711', '0.35493254', '0.61093966', '0.41272567', '0.42822776', '0.220992', '0.1430274', '0.64362856', '0.40934169', '0.36088974', '0.85775673', '0.56909106', '0.13233655', '0.44103851', '0.67012566', '0.23826391', '0.56761513', '0.044453926', '0.45906973', '0.75813811', '0.92507165', '0.55924048', '0.87649429', '0.3040832'] Parameter values for parameter set 1: ['12.9502', '1.0102778', '0.77893006', '95.6635', '91.6087', '93.7024', '0.67012327', '0.65713654', '0.30714441', '0.50671282', '0.61346361', '0.46474692', '0.68169048', '0.72688311', '0.5683165', '0.51670171', '0.78639921', '0.40762228', '0.80702925', '0.39073987', '0.53594919', '0.83020349', '0.53007449', '0.21088441', '0.69265792', '0.53887707', '0.6453774', '0.81969463', '0.609153', '0.46368207', '0.85190531', '0.66533148', '0.72348044', '0.98501958', '0.39862548', '0.1178895', '0.65807885', '0.34287314', '0.69267817', '0.64892252', '0.27313914', '0.43150327', '0.68119203', '0.46109964', '0.35423308', '0.99409091', '0.46191774', '0.34829234', '0.83895696', '0.46986791', '0.78874082', '0.82037576', '0.33452775', '0.27611619', '0.73905597', '0.35981234', '0.39569441', '0.57891962', '0.30108702', '0.56375739', '0.76200942', '0.64009065', '0.60399899', '0.75026516', '0.56679297', '0.32780453', '0.91985377', '0.56954305', '0.76558379', '0.89904969', '0.43032866', '0.23428632', '0.60215708', '0.69892438', '0.43614946', '0.74909919', '0.43313858', '0.67184721'] Parameter values for parameter set 2: ['12.9514', '0.395741', '1.1562071', '89.4741', '103.3817', '79.2603', '0.12459215', '0.58806375', '0.68974659', '0.57074937', '0.39214051', '0.10965987', '0.47432287', '0.086578283', '0.87989478', '0.38170847', '0.29657047', '0.012583544', '0.37103748', '0.30885928', '0.51659739', '0.31865919', '0.33846826', '0.67750503', '0.26840064', '0.34944242', '0.83960805', '0.41719356', '0.3096901', '0.19368011', '0.46315745', '0.92912483', '0.64640428', '0.48668258', '0.59405763', '0.33572171', '0.33085951', '0.32421062', '0.33549624', '0.82215924', '0.44317548', '0.58360276', '0.23132806', '0.032543347', '0.42048888', '0.13630899', '0.88211141', '0.5456306', '0.82560333', '0.93674006', '0.28756637', '0.97472742', '0.014821674', '0.62885935', '0.10201402', '0.88791397', '0.64333348', '0.44333928', '0.32266171', '0.3052051', '0.221456', '0.33481939', '0.7292072', '0.27756903', '0.30654768', '0.42286871', '0.41639431', '0.24609723', '0.62664956', '0.38840641', '0.33295316', '0.90575088', '0.47360698', '0.23036269', '0.10928035', '0.14238948', '0.86589346', '0.43862098'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 05:09:22 -311.520136 5.208834 BFGS: 1 05:09:22 -311.573943 7.457652 BFGS: 2 05:09:22 -311.237609 9.927052 BFGS: 3 05:09:22 -311.847327 2.687796 BFGS: 4 05:09:22 -311.888647 5.976895 BFGS: 5 05:09:23 -312.141094 4.744833 BFGS: 6 05:09:23 -312.216202 1.850242 BFGS: 7 05:09:23 -312.304836 1.889799 BFGS: 8 05:09:23 -312.365019 0.549984 BFGS: 9 05:09:23 -312.382852 0.699670 BFGS: 10 05:09:23 -312.402705 0.630888 BFGS: 11 05:09:23 -312.426040 0.419853 BFGS: 12 05:09:23 -312.436326 0.178608 BFGS: 13 05:09:23 -312.452042 0.463488 BFGS: 14 05:09:23 -312.473340 0.658517 BFGS: 15 05:09:23 -312.487142 0.484942 BFGS: 16 05:09:23 -312.501800 0.270409 BFGS: 17 05:09:23 -312.522975 0.243988 BFGS: 18 05:09:24 -312.541810 0.602810 BFGS: 19 05:09:24 -312.563560 0.771212 BFGS: 20 05:09:24 -312.585713 0.738883 BFGS: 21 05:09:24 -312.608227 0.778486 BFGS: 22 05:09:24 -312.630105 0.892094 BFGS: 23 05:09:24 -312.650496 1.440283 BFGS: 24 05:09:25 -312.691209 1.027905 BFGS: 25 05:09:25 -312.720371 0.792290 BFGS: 26 05:09:25 -312.748157 0.517754 BFGS: 27 05:09:25 -312.770226 0.417865 BFGS: 28 05:09:25 -312.793083 0.346512 BFGS: 29 05:09:26 -312.811929 0.426670 BFGS: 30 05:09:26 -312.832337 0.466794 BFGS: 31 05:09:26 -312.849788 1.122864 BFGS: 32 05:09:26 -312.878084 0.717104 BFGS: 33 05:09:27 -312.903226 0.653155 BFGS: 34 05:09:27 -312.921822 0.572212 BFGS: 35 05:09:27 -312.961680 0.420675 BFGS: 36 05:09:28 -312.987989 0.405062 BFGS: 37 05:09:28 -313.012258 0.328673 BFGS: 38 05:09:28 -313.037320 0.299978 BFGS: 39 05:09:28 -313.056494 0.362683 BFGS: 40 05:09:28 -313.078707 0.554997 BFGS: 41 05:09:28 -313.094285 0.411203 BFGS: 42 05:09:29 -313.112772 0.290763 BFGS: 43 05:09:29 -313.129382 0.363464 BFGS: 44 05:09:29 -313.149971 0.292838 BFGS: 45 05:09:29 -313.165085 0.380922 BFGS: 46 05:09:29 -313.180824 0.493855 BFGS: 47 05:09:29 -313.195839 0.431908 BFGS: 48 05:09:30 -313.210888 0.391438 BFGS: 49 05:09:30 -313.226080 0.323631 BFGS: 50 05:09:30 -313.243593 0.249294 BFGS: 51 05:09:30 -313.261088 0.490159 BFGS: 52 05:09:30 -313.272206 0.584720 BFGS: 53 05:09:31 -313.288850 0.336591 BFGS: 54 05:09:31 -313.302080 0.929408 BFGS: 55 05:09:31 -313.312559 0.873754 BFGS: 56 05:09:32 -313.327956 0.401856 BFGS: 57 05:09:32 -313.339306 0.287500 BFGS: 58 05:09:32 -313.352644 0.358106 BFGS: 59 05:09:32 -313.361289 0.399348 BFGS: 60 05:09:33 -313.374282 0.312580 BFGS: 61 05:09:33 -313.383009 0.344282 BFGS: 62 05:09:33 -313.393672 0.336109 BFGS: 63 05:09:33 -313.405986 0.272675 BFGS: 64 05:09:34 -313.417660 0.269860 BFGS: 65 05:09:34 -313.435371 0.291168 BFGS: 66 05:09:34 -313.449682 0.358178 BFGS: 67 05:09:34 -313.463507 0.208531 BFGS: 68 05:09:35 -313.477538 0.183499 BFGS: 69 05:09:35 -313.488038 0.309431 BFGS: 70 05:09:35 -313.498045 0.350119 BFGS: 71 05:09:35 -313.511722 0.277399 BFGS: 72 05:09:36 -313.521281 0.259945 BFGS: 73 05:09:36 -313.531154 0.262770 BFGS: 74 05:09:36 -313.540143 0.264002 BFGS: 75 05:09:36 -313.548752 0.362046 BFGS: 76 05:09:37 -313.556060 0.299105 BFGS: 77 05:09:37 -313.561036 0.185291 BFGS: 78 05:09:37 -313.567119 0.131219 BFGS: 79 05:09:37 -313.571553 0.180625 BFGS: 80 05:09:37 -313.575590 0.265382 BFGS: 81 05:09:38 -313.580161 0.105358 BFGS: 82 05:09:38 -313.582716 0.104390 BFGS: 83 05:09:38 -313.587235 0.110787 BFGS: 84 05:09:38 -313.589767 0.108459 BFGS: 85 05:09:38 -313.591920 0.081974 BFGS: 86 05:09:38 -313.594135 0.097930 BFGS: 87 05:09:38 -313.595965 0.087398 BFGS: 88 05:09:38 -313.599428 0.109254 BFGS: 89 05:09:39 -313.602214 0.120403 BFGS: 90 05:09:39 -313.607301 0.117095 BFGS: 91 05:09:39 -313.612147 0.118767 BFGS: 92 05:09:39 -313.616266 0.100032 BFGS: 93 05:09:39 -313.620314 0.107573 BFGS: 94 05:09:39 -313.623390 0.122068 BFGS: 95 05:09:39 -313.627622 0.163292 BFGS: 96 05:09:39 -313.631155 0.120284 BFGS: 97 05:09:40 -313.635003 0.107047 BFGS: 98 05:09:40 -313.640434 0.117145 BFGS: 99 05:09:40 -313.643177 0.123294 BFGS: 100 05:09:40 -313.646177 0.087728 BFGS: 101 05:09:40 -313.649235 0.095421 BFGS: 102 05:09:40 -313.651022 0.180853 BFGS: 103 05:09:41 -313.652536 0.112991 BFGS: 104 05:09:41 -313.655143 0.081450 BFGS: 105 05:09:41 -313.656335 0.082509 BFGS: 106 05:09:41 -313.658942 0.148948 BFGS: 107 05:09:41 -313.661901 0.296444 BFGS: 108 05:09:41 -313.664235 0.657727 BFGS: 109 05:09:42 -313.667074 0.173273 BFGS: 110 05:09:42 -313.668881 0.159925 BFGS: 111 05:09:42 -313.671592 0.422851 BFGS: 112 05:09:42 -313.673350 0.086333 BFGS: 113 05:09:43 -313.674966 0.091866 BFGS: 114 05:09:43 -313.670624 0.175213 BFGS: 115 05:09:43 -313.676627 0.148053 BFGS: 116 05:09:43 -313.677344 0.071165 BFGS: 117 05:09:43 -313.678809 0.132786 BFGS: 118 05:09:43 -313.679363 0.131046 BFGS: 119 05:09:43 -313.680281 0.081094 BFGS: 120 05:09:44 -313.680740 0.039620 BFGS: 121 05:09:44 -313.681190 0.054652 BFGS: 122 05:09:44 -313.681540 0.084302 BFGS: 123 05:09:44 -313.681793 0.087340 BFGS: 124 05:09:44 -313.681999 0.074941 BFGS: 125 05:09:45 -313.682224 0.041634 BFGS: 126 05:09:45 -313.682469 0.048101 BFGS: 127 05:09:45 -313.682744 0.079465 BFGS: 128 05:09:45 -313.683099 0.076993 BFGS: 129 05:09:45 -313.683381 0.045870 BFGS: 130 05:09:46 -313.683555 0.019519 BFGS: 131 05:09:46 -313.683659 0.026991 BFGS: 132 05:09:46 -313.683726 0.039479 BFGS: 133 05:09:46 -313.683786 0.033107 BFGS: 134 05:09:47 -313.683858 0.014053 BFGS: 135 05:09:47 -313.683926 0.016927 BFGS: 136 05:09:47 -313.683995 0.021216 BFGS: 137 05:09:47 -313.684056 0.015799 BFGS: 138 05:09:47 -313.684102 0.013370 BFGS: 139 05:09:48 -313.684122 0.012747 BFGS: 140 05:09:48 -313.684129 0.016800 BFGS: 141 05:09:48 -313.684133 0.013181 BFGS: 142 05:09:49 -313.684156 0.008541 BFGS: 143 05:09:49 -313.684199 0.012991 BFGS: 144 05:09:49 -313.684271 0.023822 BFGS: 145 05:09:49 -313.684349 0.025206 BFGS: 146 05:09:49 -313.684411 0.016901 BFGS: 147 05:09:50 -313.684437 0.013562 BFGS: 148 05:09:50 -313.684446 0.020844 BFGS: 149 05:09:50 -313.684446 0.031172 BFGS: 150 05:09:50 -313.684459 0.031500 BFGS: 151 05:09:50 -313.684494 0.018776 BFGS: 152 05:09:51 -313.684546 0.008067 BFGS: 153 05:09:51 -313.684597 0.010444 BFGS: 154 05:09:52 -313.684649 0.017249 BFGS: 155 05:09:52 -313.684694 0.018314 BFGS: 156 05:09:53 -313.684715 0.012997 BFGS: 157 05:09:53 -313.684708 0.009564 BFGS: 158 05:09:53 -313.684693 0.010027 BFGS: 159 05:09:54 -313.684692 0.010191 BFGS: 160 05:09:54 -313.684721 0.010194 BFGS: 161 05:09:54 -313.684783 0.009215 BFGS: 162 05:09:54 -313.684866 0.008561 BFGS: 163 05:09:54 -313.684939 0.008523 BFGS: 164 05:09:55 -313.684989 0.007876 BFGS: 165 05:09:55 -313.685007 0.006870 BFGS: 166 05:09:55 -313.684995 0.004771 BFGS: 167 05:09:55 -313.684976 0.003480 BFGS: 168 05:09:55 -313.684969 0.002802 BFGS: 169 05:09:56 -313.684971 0.002851 BFGS: 170 05:09:56 -313.684978 0.002603 BFGS: 171 05:09:56 -313.684986 0.002676 BFGS: 172 05:09:56 -313.684989 0.002117 BFGS: 173 05:09:56 -313.684987 0.001346 BFGS: 174 05:09:57 -313.684984 0.001874 BFGS: 175 05:09:57 -313.684983 0.002004 BFGS: 176 05:09:57 -313.684985 0.001640 BFGS: 177 05:09:57 -313.684992 0.001234 BFGS: 178 05:09:58 -313.685000 0.001226 BFGS: 179 05:09:58 -313.685007 0.001265 BFGS: 180 05:09:58 -313.685012 0.001302 BFGS: 181 05:09:58 -313.685014 0.001339 BFGS: 182 05:09:59 -313.685011 0.001319 BFGS: 183 05:09:59 -313.685006 0.001380 BFGS: 184 05:09:59 -313.685002 0.001383 BFGS: 185 05:09:59 -313.684999 0.001081 BFGS: 186 05:10:00 -313.684998 0.001685 BFGS: 187 05:10:00 -313.684999 0.001560 BFGS: 188 05:10:00 -313.685000 0.000769 BFGS: 189 05:10:01 -313.685000 0.000690 BFGS: 190 05:10:01 -313.684999 0.001094 BFGS: 191 05:10:01 -313.684996 0.001501 BFGS: 192 05:10:01 -313.684993 0.001241 BFGS: 193 05:10:01 -313.684991 0.000670 BFGS: 194 05:10:02 -313.684991 0.000770 BFGS: 195 05:10:02 -313.684992 0.001133 BFGS: 196 05:10:03 -313.684994 0.001082 BFGS: 197 05:10:03 -313.684995 0.000597 BFGS: 198 05:10:03 -313.684995 0.000473 BFGS: 199 05:10:03 -313.684994 0.000444 BFGS: 200 05:10:03 -313.684993 0.000738 BFGS: 201 05:10:04 -313.684991 0.000789 BFGS: 202 05:10:04 -313.684989 0.000507 BFGS: 203 05:10:04 -313.684989 0.000366 BFGS: 204 05:10:05 -313.684989 0.000463 BFGS: 205 05:10:05 -313.684990 0.000821 BFGS: 206 05:10:05 -313.684990 0.001071 BFGS: 207 05:10:06 -313.684990 0.000961 BFGS: 208 05:10:06 -313.684989 0.000504 BFGS: 209 05:10:07 -313.684988 0.000406 BFGS: 210 05:10:07 -313.684987 0.000699 BFGS: 211 05:10:08 -313.684986 0.001123 BFGS: 212 05:10:08 -313.684986 0.001357 BFGS: 213 05:10:08 -313.684988 0.001212 BFGS: 214 05:10:08 -313.684990 0.000581 BFGS: 215 05:10:09 -313.684991 0.000531 BFGS: 216 05:10:09 -313.684992 0.000654 BFGS: 217 05:10:09 -313.684992 0.000611 BFGS: 218 05:10:10 -313.684992 0.000402 BFGS: 219 05:10:10 -313.684991 0.000176 BFGS: 220 05:10:10 -313.684991 0.000157 BFGS: 221 05:10:11 -313.684990 0.000243 BFGS: 222 05:10:11 -313.684990 0.000366 BFGS: 223 05:10:12 -313.684990 0.000351 BFGS: 224 05:10:12 -313.684990 0.000220 BFGS: 225 05:10:12 -313.684990 0.000173 BFGS: 226 05:10:12 -313.684990 0.000135 BFGS: 227 05:10:13 -313.684990 0.000126 BFGS: 228 05:10:13 -313.684990 0.000086 BFGS: 229 05:10:13 -313.684989 0.000075 BFGS: 230 05:10:13 -313.684989 0.000077 BFGS: 231 05:10:14 -313.684989 0.000093 BFGS: 232 05:10:14 -313.684989 0.000103 BFGS: 233 05:10:15 -313.684989 0.000097 BFGS: 234 05:10:16 -313.684989 0.000080 BFGS: 235 05:10:16 -313.684989 0.000064 BFGS: 236 05:10:16 -313.684989 0.000063 BFGS: 237 05:10:17 -313.684989 0.000072 BFGS: 238 05:10:17 -313.684989 0.000060 BFGS: 239 05:10:17 -313.684989 0.000043 BFGS: 240 05:10:18 -313.684989 0.000048 BFGS: 241 05:10:18 -313.684989 0.000072 BFGS: 242 05:10:18 -313.684989 0.000099 BFGS: 243 05:10:19 -313.684989 0.000108 BFGS: 244 05:10:19 -313.684990 0.000078 BFGS: 245 05:10:19 -313.684990 0.000051 BFGS: 246 05:10:19 -313.684990 0.000053 BFGS: 247 05:10:20 -313.684990 0.000073 BFGS: 248 05:10:20 -313.684990 0.000094 BFGS: 249 05:10:20 -313.684990 0.000074 BFGS: 250 05:10:21 -313.684990 0.000036 BFGS: 251 05:10:21 -313.684990 0.000033 BFGS: 252 05:10:21 -313.684990 0.000042 BFGS: 253 05:10:22 -313.684990 0.000067 BFGS: 254 05:10:22 -313.684990 0.000067 BFGS: 255 05:10:22 -313.684990 0.000036 BFGS: 256 05:10:23 -313.684990 0.000024 BFGS: 257 05:10:23 -313.684990 0.000024 BFGS: 258 05:10:23 -313.684990 0.000024 BFGS: 259 05:10:24 -313.684990 0.000024 BFGS: 260 05:10:24 -313.684990 0.000024 BFGS: 261 05:10:24 -313.684990 0.000025 BFGS: 262 05:10:25 -313.684990 0.000025 BFGS: 263 05:10:25 -313.684990 0.000025 BFGS: 264 05:10:25 -313.684990 0.000026 BFGS: 265 05:10:26 -313.684990 0.000026 BFGS: 266 05:10:26 -313.684990 0.000028 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0.000012 BFGS: 9801 07:38:22 -313.684990 0.000012 BFGS: 9802 07:38:22 -313.684990 0.000012 BFGS: 9803 07:38:22 -313.684990 0.000012 BFGS: 9804 07:38:22 -313.684990 0.000012 BFGS: 9805 07:38:23 -313.684990 0.000012 BFGS: 9806 07:38:23 -313.684990 0.000012 BFGS: 9807 07:38:23 -313.684990 0.000012 BFGS: 9808 07:38:24 -313.684990 0.000012 BFGS: 9809 07:38:24 -313.684990 0.000012 BFGS: 9810 07:38:24 -313.684990 0.000012 BFGS: 9811 07:38:24 -313.684990 0.000012 BFGS: 9812 07:38:24 -313.684990 0.000012 BFGS: 9813 07:38:24 -313.684990 0.000012 BFGS: 9814 07:38:24 -313.684990 0.000012 BFGS: 9815 07:38:25 -313.684990 0.000012 BFGS: 9816 07:38:25 -313.684990 0.000012 BFGS: 9817 07:38:25 -313.684990 0.000012 BFGS: 9818 07:38:25 -313.684990 0.000012 BFGS: 9819 07:38:25 -313.684990 0.000012 BFGS: 9820 07:38:25 -313.684990 0.000012 BFGS: 9821 07:38:25 -313.684990 0.000012 BFGS: 9822 07:38:25 -313.684990 0.000012 BFGS: 9823 07:38:26 -313.684990 0.000012 BFGS: 9824 07:38:27 -313.684990 0.000012 BFGS: 9825 07:38:27 -313.684990 0.000012 BFGS: 9826 07:38:27 -313.684990 0.000012 BFGS: 9827 07:38:28 -313.684990 0.000012 BFGS: 9828 07:38:28 -313.684990 0.000012 BFGS: 9829 07:38:28 -313.684990 0.000012 BFGS: 9830 07:38:28 -313.684990 0.000012 BFGS: 9831 07:38:28 -313.684990 0.000012 BFGS: 9832 07:38:28 -313.684990 0.000012 BFGS: 9833 07:38:29 -313.684990 0.000012 BFGS: 9834 07:38:29 -313.684990 0.000012 BFGS: 9835 07:38:29 -313.684990 0.000012 BFGS: 9836 07:38:30 -313.684990 0.000012 BFGS: 9837 07:38:30 -313.684990 0.000012 BFGS: 9838 07:38:31 -313.684990 0.000012 BFGS: 9839 07:38:31 -313.684990 0.000012 BFGS: 9840 07:38:31 -313.684990 0.000012 BFGS: 9841 07:38:32 -313.684990 0.000012 BFGS: 9842 07:38:32 -313.684990 0.000012 BFGS: 9843 07:38:32 -313.684990 0.000012 BFGS: 9844 07:38:33 -313.684990 0.000012 BFGS: 9845 07:38:33 -313.684990 0.000012 BFGS: 9846 07:38:34 -313.684990 0.000012 BFGS: 9847 07:38:35 -313.684990 0.000012 BFGS: 9848 07:38:36 -313.684990 0.000012 BFGS: 9849 07:38:39 -313.684990 0.000012 BFGS: 9850 07:38:41 -313.684990 0.000012 BFGS: 9851 07:38:42 -313.684990 0.000012 BFGS: 9852 07:38:44 -313.684990 0.000012 BFGS: 9853 07:38:46 -313.684990 0.000012 BFGS: 9854 07:38:48 -313.684990 0.000012 BFGS: 9855 07:38:49 -313.684990 0.000012 BFGS: 9856 07:38:49 -313.684990 0.000012 BFGS: 9857 07:38:50 -313.684990 0.000012 BFGS: 9858 07:38:50 -313.684990 0.000012 BFGS: 9859 07:38:50 -313.684990 0.000012 BFGS: 9860 07:38:50 -313.684990 0.000012 BFGS: 9861 07:38:51 -313.684990 0.000012 BFGS: 9862 07:38:52 -313.684990 0.000012 BFGS: 9863 07:38:53 -313.684990 0.000012 BFGS: 9864 07:38:54 -313.684990 0.000012 BFGS: 9865 07:38:55 -313.684990 0.000012 BFGS: 9866 07:38:55 -313.684990 0.000012 BFGS: 9867 07:38:56 -313.684990 0.000012 BFGS: 9868 07:38:57 -313.684990 0.000012 BFGS: 9869 07:38:58 -313.684990 0.000012 BFGS: 9870 07:38:59 -313.684990 0.000012 BFGS: 9871 07:39:00 -313.684990 0.000012 BFGS: 9872 07:39:00 -313.684990 0.000012 BFGS: 9873 07:39:02 -313.684990 0.000012 BFGS: 9874 07:39:02 -313.684990 0.000012 BFGS: 9875 07:39:02 -313.684990 0.000012 BFGS: 9876 07:39:03 -313.684990 0.000012 BFGS: 9877 07:39:04 -313.684990 0.000012 BFGS: 9878 07:39:05 -313.684990 0.000012 BFGS: 9879 07:39:06 -313.684990 0.000012 BFGS: 9880 07:39:06 -313.684990 0.000012 BFGS: 9881 07:39:07 -313.684990 0.000012 BFGS: 9882 07:39:08 -313.684990 0.000012 BFGS: 9883 07:39:08 -313.684990 0.000012 BFGS: 9884 07:39:09 -313.684990 0.000012 BFGS: 9885 07:39:09 -313.684990 0.000012 BFGS: 9886 07:39:11 -313.684990 0.000012 BFGS: 9887 07:39:12 -313.684990 0.000012 BFGS: 9888 07:39:13 -313.684990 0.000012 BFGS: 9889 07:39:14 -313.684990 0.000012 BFGS: 9890 07:39:16 -313.684990 0.000012 BFGS: 9891 07:39:16 -313.684990 0.000012 BFGS: 9892 07:39:17 -313.684990 0.000012 BFGS: 9893 07:39:17 -313.684990 0.000012 BFGS: 9894 07:39:18 -313.684990 0.000012 BFGS: 9895 07:39:18 -313.684990 0.000012 BFGS: 9896 07:39:20 -313.684990 0.000012 BFGS: 9897 07:39:21 -313.684990 0.000012 BFGS: 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0.000012 BFGS: 9947 07:40:01 -313.684990 0.000012 BFGS: 9948 07:40:01 -313.684990 0.000012 BFGS: 9949 07:40:02 -313.684990 0.000012 BFGS: 9950 07:40:03 -313.684990 0.000012 BFGS: 9951 07:40:03 -313.684990 0.000012 BFGS: 9952 07:40:03 -313.684990 0.000012 BFGS: 9953 07:40:03 -313.684990 0.000012 BFGS: 9954 07:40:03 -313.684990 0.000012 BFGS: 9955 07:40:03 -313.684990 0.000012 BFGS: 9956 07:40:03 -313.684990 0.000012 BFGS: 9957 07:40:04 -313.684990 0.000012 BFGS: 9958 07:40:04 -313.684990 0.000012 BFGS: 9959 07:40:04 -313.684990 0.000012 BFGS: 9960 07:40:04 -313.684990 0.000012 BFGS: 9961 07:40:05 -313.684990 0.000012 BFGS: 9962 07:40:07 -313.684990 0.000012 BFGS: 9963 07:40:07 -313.684990 0.000012 BFGS: 9964 07:40:08 -313.684990 0.000012 BFGS: 9965 07:40:08 -313.684990 0.000012 BFGS: 9966 07:40:08 -313.684990 0.000012 BFGS: 9967 07:40:09 -313.684990 0.000012 BFGS: 9968 07:40:09 -313.684990 0.000012 BFGS: 9969 07:40:09 -313.684990 0.000012 BFGS: 9970 07:40:09 -313.684990 0.000012 BFGS: 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-313.684990 0.000012 BFGS: 9996 07:40:25 -313.684990 0.000012 BFGS: 9997 07:40:26 -313.684990 0.000012 BFGS: 9998 07:40:26 -313.684990 0.000012 BFGS: 9999 07:40:26 -313.684990 0.000012 BFGS: 10000 07:40:26 -313.684990 0.000012 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.156728384930643e-06 eV/Angstrom Maximum stress component: 1.742916172306066e-07 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 = [[0.26333351 0.39844072 0.70093892] [0.73666649 0.60155928 0.29906108] [0.53500559 0.84582164 0.05439336] [0.46499441 0.15417836 0.94560664] [0.31459732 0.69845998 0.96801654] [0.68540268 0.30154002 0.03198346] [0.11606468 0.53355215 0.84089912] [0.88393532 0.46644785 0.15910088] [0.43740909 0.77359541 0.69143457] [0.56259091 0.22640459 0.30856543] [0.37963444 0.98431481 0.66134663] [0.62036556 0.01568519 0.33865337] [0.41312916 0.85293474 0.35693726] [0.58687084 0.14706526 0.64306274] [0.98011833 0.6372417 0.45096924] [0.01988167 0.3627583 0.54903076] [0.14016558 0.64790369 0.1935085 ] [0.85983442 0.35209631 0.8064915 ] [0.19184841 0.55676909 0.50789612] [0.80815159 0.44323091 0.49210388] [0.20841274 0.78713347 0.52238437] [0.79158726 0.21286653 0.47761563] [0.47869447 0.37873373 0.09308383] [0.52130553 0.62126627 0.90691617] [0.27976739 0.48774629 0.10860904] [0.72023261 0.51225371 0.89139096] [0.36283535 0.20886108 0.62113674] [0.63716465 0.79113892 0.37886326] [0.51097804 0.42798818 0.66478393] [0.48902196 0.57201182 0.33521607] [0.3409779 0.36048172 0.37077185] [0.6590221 0.63951828 0.62922815] [0.36924081 0.3487497 0.59186989] [0.63075919 0.6512503 0.40813011] [0.39911797 0.44919701 0.22539252] [0.60088203 0.55080299 0.77460748] [0.1286506 0.65813579 0.41701043] [0.8713494 0.34186421 0.58298957] [0.3596424 0.84854437 0.55721047] [0.6403576 0.15145563 0.44278953] [0.1439724 0.46148316 0.64927642] [0.8560276 0.53851684 0.35072358] [0.21214617 0.59137221 0.03157728] [0.78785383 0.40862779 0.96842272] [0.45426172 0.73569668 0.90245296] [0.54573828 0.26430332 0.09754704] [0.55074207 0.87541718 0.28195312] [0.44925793 0.12458282 0.71804688]] cellpar = Cell([[10.701858303347983, 0.26271983133078214, -0.0018954059120514526], [-2.5209877063916455, 11.063433629825095, -0.01229525175721997], [-0.7658223543411941, -0.8681919862980082, 7.0862715028098355]]) forces = [[-1.30115166e-06 -6.02041440e-06 1.79500858e-06] [ 1.30115166e-06 6.02041440e-06 -1.79500858e-06] [ 6.60932967e-06 1.72853776e-06 -3.83069447e-06] [-6.60932967e-06 -1.72853776e-06 3.83069447e-06] [ 3.83277714e-06 -7.72767448e-08 1.11294713e-06] [-3.83277714e-06 7.72767448e-08 -1.11294713e-06] [-3.74375063e-06 2.20116288e-06 1.31264322e-06] [ 3.74375063e-06 -2.20116288e-06 -1.31264322e-06] [-3.43578269e-06 4.02164132e-07 5.68006180e-06] [ 3.43578269e-06 -4.02164132e-07 -5.68006180e-06] [ 3.88164146e-06 -1.28161653e-06 5.22969982e-07] [-3.88164146e-06 1.28161653e-06 -5.22969982e-07] [-1.51301824e-06 3.99589614e-08 2.76938689e-07] [ 1.51301824e-06 -3.99589614e-08 -2.76938689e-07] [-6.15010549e-06 6.30645758e-06 9.15672838e-06] [ 6.15010549e-06 -6.30645758e-06 -9.15672838e-06] [-4.19388143e-06 9.19652032e-07 -2.30138864e-06] [ 4.19388143e-06 -9.19652032e-07 2.30138864e-06] [-3.96460525e-06 -2.10297453e-06 2.77688349e-06] [ 3.96460525e-06 2.10297453e-06 -2.77688349e-06] [-5.47236459e-06 2.33534970e-06 -2.22753353e-06] [ 5.47236459e-06 -2.33534970e-06 2.22753353e-06] [ 7.63358338e-08 2.55012840e-06 -1.41703820e-06] [-7.63358338e-08 -2.55012840e-06 1.41703820e-06] [ 3.02576767e-08 -2.24437579e-07 1.43405268e-06] [-3.02576767e-08 2.24437579e-07 -1.43405268e-06] [ 2.03184123e-06 -1.17308316e-06 -2.07726425e-06] [-2.03184123e-06 1.17308316e-06 2.07726425e-06] [-2.75761652e-07 1.76076620e-06 -1.52865604e-06] [ 2.75761652e-07 -1.76076620e-06 1.52865604e-06] [-1.19202532e-06 -5.34501255e-06 -2.15608031e-06] [ 1.19202532e-06 5.34501255e-06 2.15608031e-06] [-4.93300087e-07 1.02248639e-06 1.75742088e-06] [ 4.93300087e-07 -1.02248639e-06 -1.75742088e-06] [ 5.41004573e-07 -3.43549925e-06 -1.64946256e-06] [-5.41004573e-07 3.43549925e-06 1.64946256e-06] [-3.00454731e-06 -6.94457513e-06 8.46289732e-06] [ 3.00454731e-06 6.94457513e-06 -8.46289732e-06] [-1.14170943e-06 -6.86519157e-06 3.24731276e-07] [ 1.14170943e-06 6.86519157e-06 -3.24731276e-07] [-4.62107386e-06 -5.78105823e-07 1.88675464e-07] [ 4.62107386e-06 5.78105823e-07 -1.88675464e-07] [ 4.29880898e-06 -4.60616572e-07 -5.10465556e-06] [-4.29880898e-06 4.60616572e-07 5.10465556e-06] [ 2.86541283e-06 -7.42008200e-07 4.15322346e-06] [-2.86541283e-06 7.42008200e-07 -4.15322346e-06] [-2.84038813e-06 -2.87264707e-06 -2.70376578e-06] [ 2.84038813e-06 2.87264707e-06 2.70376578e-06]] stress = [-1.74291617e-07 -1.26986233e-07 -2.36674780e-08 5.06216219e-08 -1.39756630e-07 -8.96883229e-08] energy per atom = -6.4390973331727075 =============================================== ==== 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 07:40:30 -272.836413 73.389117 BFGS: 1 07:40:30 -286.095235 52.515740 BFGS: 2 07:40:30 -291.786193 17.921273 BFGS: 3 07:40:30 -291.764780 6.275876 BFGS: 4 07:40:31 -293.252840 7.607367 BFGS: 5 07:40:31 -291.988077 57.080346 BFGS: 6 07:40:31 -289.185364 82.342158 BFGS: 7 07:40:31 -289.886302 84.919979 BFGS: 8 07:40:31 -286.395921 92.637299 BFGS: 9 07:40:31 -289.812829 37.255821 BFGS: 10 07:40:31 -293.306873 6.253630 BFGS: 11 07:40:31 -295.341587 5.013951 BFGS: 12 07:40:31 -296.251020 7.215532 BFGS: 13 07:40:31 -296.273451 50.914806 BFGS: 14 07:40:31 -296.952663 37.700329 BFGS: 15 07:40:31 -298.040830 15.415179 BFGS: 16 07:40:33 -296.801238 61.355194 BFGS: 17 07:40:36 -297.824720 43.376370 BFGS: 18 07:40:40 -295.919398 21.144905 BFGS: 19 07:40:41 -296.802574 7.201883 BFGS: 20 07:40:42 -298.628008 15.302958 BFGS: 21 07:40:42 -297.605503 20.683830 BFGS: 22 07:40:44 -298.393082 56.056556 BFGS: 23 07:40:46 -299.712176 8.141199 BFGS: 24 07:40:46 -300.030020 10.782275 BFGS: 25 07:40:50 -300.293015 5.319402 BFGS: 26 07:40:52 -300.522929 5.206866 BFGS: 27 07:40:56 -299.602167 41.606989 BFGS: 28 07:41:00 -301.006051 7.279499 BFGS: 29 07:41:02 -300.740796 4.627027 BFGS: 30 07:41:02 -301.254500 9.627822 BFGS: 31 07:41:05 -301.082306 4.656462 BFGS: 32 07:41:06 -301.434111 6.183002 BFGS: 33 07:41:07 -301.345402 6.953808 BFGS: 34 07:41:08 -301.689726 3.180812 BFGS: 35 07:41:11 -301.799420 4.441166 BFGS: 36 07:41:15 -301.805373 14.378330 BFGS: 37 07:41:20 -301.887218 5.299867 BFGS: 38 07:41:21 -301.891460 4.384151 BFGS: 39 07:41:24 -302.001723 5.036175 BFGS: 40 07:41:28 -301.883077 16.368811 BFGS: 41 07:41:29 -302.060400 4.427339 BFGS: 42 07:41:29 -302.080746 2.858108 BFGS: 43 07:41:30 -302.102313 3.624441 BFGS: 44 07:41:30 -302.123512 2.785407 BFGS: 45 07:41:31 -302.148152 2.500875 BFGS: 46 07:41:32 -302.176885 2.483713 BFGS: 47 07:41:33 -302.188052 3.290047 BFGS: 48 07:41:33 -302.201029 2.339779 BFGS: 49 07:41:33 -302.208716 2.232130 BFGS: 50 07:41:33 -302.215481 0.800879 BFGS: 51 07:41:34 -302.219781 0.797916 BFGS: 52 07:41:34 -302.222410 0.425302 BFGS: 53 07:41:35 -302.224527 0.413815 BFGS: 54 07:41:35 -302.225860 0.450938 BFGS: 55 07:41:36 -302.226901 0.172997 BFGS: 56 07:41:37 -302.227629 0.235315 BFGS: 57 07:41:38 -302.228236 0.207814 BFGS: 58 07:41:39 -302.228800 0.261225 BFGS: 59 07:41:39 -302.229240 0.277203 BFGS: 60 07:41:39 -302.229643 0.265417 BFGS: 61 07:41:40 -302.230053 0.202287 BFGS: 62 07:41:40 -302.230463 0.238720 BFGS: 63 07:41:40 -302.230850 0.165148 BFGS: 64 07:41:40 -302.231257 0.149493 BFGS: 65 07:41:41 -302.231756 0.142519 BFGS: 66 07:41:41 -302.232384 0.224037 BFGS: 67 07:41:41 -302.233155 0.299167 BFGS: 68 07:41:41 -302.234031 0.251779 BFGS: 69 07:41:41 -302.234894 0.165650 BFGS: 70 07:41:42 -302.235546 0.147777 BFGS: 71 07:41:43 -302.235949 0.203705 BFGS: 72 07:41:43 -302.236212 0.166118 BFGS: 73 07:41:43 -302.236443 0.098586 BFGS: 74 07:41:44 -302.236704 0.098404 BFGS: 75 07:41:45 -302.237003 0.122984 BFGS: 76 07:41:45 -302.237330 0.141889 BFGS: 77 07:41:46 -302.237713 0.125123 BFGS: 78 07:41:46 -302.238145 0.117188 BFGS: 79 07:41:47 -302.238581 0.109415 BFGS: 80 07:41:47 -302.238944 0.148064 BFGS: 81 07:41:47 -302.239209 0.119018 BFGS: 82 07:41:48 -302.239392 0.174283 BFGS: 83 07:41:49 -302.239584 0.104135 BFGS: 84 07:41:50 -302.239871 0.126974 BFGS: 85 07:41:50 -302.240366 0.129677 BFGS: 86 07:41:51 -302.241112 0.168964 BFGS: 87 07:41:52 -302.241990 0.216317 BFGS: 88 07:41:53 -302.242748 0.144206 BFGS: 89 07:41:54 -302.243312 0.173648 BFGS: 90 07:41:54 -302.243825 0.185367 BFGS: 91 07:41:54 -302.244450 0.223846 BFGS: 92 07:41:55 -302.245188 0.209405 BFGS: 93 07:41:56 -302.245943 0.224974 BFGS: 94 07:41:58 -302.246711 0.208869 BFGS: 95 07:41:59 -302.247476 0.147657 BFGS: 96 07:42:00 -302.248275 0.248438 BFGS: 97 07:42:01 -302.249025 0.237639 BFGS: 98 07:42:01 -302.249834 0.250629 BFGS: 99 07:42:02 -302.250578 0.164023 BFGS: 100 07:42:04 -302.251337 0.248804 BFGS: 101 07:42:06 -302.251879 0.161763 BFGS: 102 07:42:09 -302.252477 0.072300 BFGS: 103 07:42:09 -302.253176 0.142834 BFGS: 104 07:42:09 -302.253838 0.179024 BFGS: 105 07:42:11 -302.254255 0.122252 BFGS: 106 07:42:11 -302.254441 0.129906 BFGS: 107 07:42:12 -302.254573 0.082128 BFGS: 108 07:42:12 -302.254715 0.074071 BFGS: 109 07:42:14 -302.254927 0.063156 BFGS: 110 07:42:14 -302.255195 0.108364 BFGS: 111 07:42:16 -302.255500 0.099808 BFGS: 112 07:42:16 -302.255756 0.078803 BFGS: 113 07:42:17 -302.255959 0.119490 BFGS: 114 07:42:17 -302.256128 0.101211 BFGS: 115 07:42:17 -302.256392 0.174970 BFGS: 116 07:42:17 -302.256716 0.138809 BFGS: 117 07:42:18 -302.257155 0.158199 BFGS: 118 07:42:18 -302.257477 0.157133 BFGS: 119 07:42:19 -302.257813 0.164703 BFGS: 120 07:42:21 -302.258079 0.107788 BFGS: 121 07:42:23 -302.258406 0.100134 BFGS: 122 07:42:25 -302.258701 0.197183 BFGS: 123 07:42:27 -302.259037 0.180803 BFGS: 124 07:42:28 -302.259452 0.339088 BFGS: 125 07:42:28 -302.259952 0.210711 BFGS: 126 07:42:29 -302.260586 0.233684 BFGS: 127 07:42:29 -302.261183 0.182841 BFGS: 128 07:42:30 -302.261961 0.192745 BFGS: 129 07:42:30 -302.262386 0.345587 BFGS: 130 07:42:30 -302.263079 0.339666 BFGS: 131 07:42:30 -302.263457 0.237792 BFGS: 132 07:42:31 -302.263795 0.172093 BFGS: 133 07:42:32 -302.264235 0.271023 BFGS: 134 07:42:32 -302.264764 0.204760 BFGS: 135 07:42:33 -302.265371 0.203178 BFGS: 136 07:42:34 -302.265553 0.436890 BFGS: 137 07:42:35 -302.266030 0.224325 BFGS: 138 07:42:36 -302.266428 0.189507 BFGS: 139 07:42:36 -302.267085 0.304574 BFGS: 140 07:42:36 -302.267648 0.323380 BFGS: 141 07:42:37 -302.268556 0.297535 BFGS: 142 07:42:38 -302.269775 0.592029 BFGS: 143 07:42:38 -302.270206 0.513034 BFGS: 144 07:42:38 -302.271483 0.502422 BFGS: 145 07:42:38 -302.272267 0.432496 BFGS: 146 07:42:40 -302.272775 0.250626 BFGS: 147 07:42:40 -302.273162 0.210887 BFGS: 148 07:42:40 -302.273629 0.289493 BFGS: 149 07:42:40 -302.273954 0.180699 BFGS: 150 07:42:40 -302.274184 0.137818 BFGS: 151 07:42:41 -302.274387 0.176660 BFGS: 152 07:42:42 -302.274495 0.151742 BFGS: 153 07:42:43 -302.274578 0.121177 BFGS: 154 07:42:43 -302.274635 0.129908 BFGS: 155 07:42:44 -302.274685 0.103268 BFGS: 156 07:42:44 -302.274782 0.054530 BFGS: 157 07:42:44 -302.274811 0.052828 BFGS: 158 07:42:44 -302.274878 0.053515 BFGS: 159 07:42:46 -302.274956 0.050146 BFGS: 160 07:42:46 -302.275047 0.058479 BFGS: 161 07:42:47 -302.275164 0.091123 BFGS: 162 07:42:47 -302.275274 0.084371 BFGS: 163 07:42:47 -302.275380 0.082163 BFGS: 164 07:42:49 -302.275494 0.109154 BFGS: 165 07:42:49 -302.275586 0.089227 BFGS: 166 07:42:51 -302.275722 0.125209 BFGS: 167 07:42:53 -302.275843 0.092804 BFGS: 168 07:42:54 -302.276097 0.138469 BFGS: 169 07:42:54 -302.276374 0.082733 BFGS: 170 07:42:54 -302.276708 0.103692 BFGS: 171 07:42:57 -302.276913 0.154638 BFGS: 172 07:42:57 -302.277194 0.217518 BFGS: 173 07:42:58 -302.277311 0.202229 BFGS: 174 07:43:00 -302.277699 0.173716 BFGS: 175 07:43:00 -302.278364 0.529430 BFGS: 176 07:43:02 -302.278523 0.197153 BFGS: 177 07:43:03 -302.278992 0.168726 BFGS: 178 07:43:03 -302.279393 0.286023 BFGS: 179 07:43:05 -302.279663 0.224750 BFGS: 180 07:43:06 -302.279861 0.107315 BFGS: 181 07:43:06 -302.280029 0.098797 BFGS: 182 07:43:07 -302.280118 0.081487 BFGS: 183 07:43:07 -302.280268 0.100055 BFGS: 184 07:43:07 -302.280352 0.055187 BFGS: 185 07:43:08 -302.280489 0.095347 BFGS: 186 07:43:08 -302.280603 0.083688 BFGS: 187 07:43:08 -302.280719 0.090009 BFGS: 188 07:43:09 -302.280793 0.060264 BFGS: 189 07:43:10 -302.280920 0.113149 BFGS: 190 07:43:11 -302.281000 0.094998 BFGS: 191 07:43:11 -302.281185 0.125038 BFGS: 192 07:43:11 -302.281357 0.127939 BFGS: 193 07:43:11 -302.281671 0.157270 BFGS: 194 07:43:11 -302.281867 0.155541 BFGS: 195 07:43:12 -302.282443 0.201436 BFGS: 196 07:43:13 -302.283028 0.333692 BFGS: 197 07:43:14 -302.283410 0.360432 BFGS: 198 07:43:15 -302.282803 0.321321 BFGS: 199 07:43:16 -302.284255 0.559471 BFGS: 200 07:43:17 -302.284516 0.188257 BFGS: 201 07:43:18 -302.284879 0.227909 BFGS: 202 07:43:19 -302.285352 0.194816 BFGS: 203 07:43:19 -302.285581 0.231427 BFGS: 204 07:43:19 -302.286177 0.383536 BFGS: 205 07:43:19 -302.286560 0.315102 BFGS: 206 07:43:19 -302.286889 0.329098 BFGS: 207 07:43:20 -302.287195 0.270651 BFGS: 208 07:43:20 -302.287498 0.288598 BFGS: 209 07:43:21 -302.287771 0.192858 BFGS: 210 07:43:21 -302.288023 0.235425 BFGS: 211 07:43:22 -302.288196 0.158824 BFGS: 212 07:43:22 -302.288370 0.118122 BFGS: 213 07:43:23 -302.288544 0.146471 BFGS: 214 07:43:23 -302.288730 0.077679 BFGS: 215 07:43:24 -302.288910 0.076643 BFGS: 216 07:43:24 -302.289089 0.067078 BFGS: 217 07:43:25 -302.289227 0.052503 BFGS: 218 07:43:25 -302.289367 0.066081 BFGS: 219 07:43:25 -302.289488 0.102597 BFGS: 220 07:43:26 -302.289660 0.113998 BFGS: 221 07:43:27 -302.289906 0.150530 BFGS: 222 07:43:27 -302.290356 0.166759 BFGS: 223 07:43:29 -302.290951 0.237184 BFGS: 224 07:43:29 -302.291497 0.205562 BFGS: 225 07:43:30 -302.291909 0.331103 BFGS: 226 07:43:30 -302.292205 0.179073 BFGS: 227 07:43:31 -302.292517 0.279811 BFGS: 228 07:43:31 -302.292863 0.294473 BFGS: 229 07:43:31 -302.293155 0.360053 BFGS: 230 07:43:32 -302.293454 0.310111 BFGS: 231 07:43:32 -302.293858 0.366237 BFGS: 232 07:43:32 -302.294391 0.359510 BFGS: 233 07:43:33 -302.294890 0.398425 BFGS: 234 07:43:33 -302.295458 0.296139 BFGS: 235 07:43:34 -302.295996 0.286802 BFGS: 236 07:43:34 -302.296514 0.204280 BFGS: 237 07:43:36 -302.297016 0.209375 BFGS: 238 07:43:36 -302.297435 0.211070 BFGS: 239 07:43:36 -302.297843 0.224929 BFGS: 240 07:43:36 -302.298197 0.243223 BFGS: 241 07:43:37 -302.298558 0.202200 BFGS: 242 07:43:37 -302.298897 0.243921 BFGS: 243 07:43:37 -302.299159 0.172659 BFGS: 244 07:43:37 -302.299297 0.218555 BFGS: 245 07:43:37 -302.299449 0.172515 BFGS: 246 07:43:37 -302.299660 0.199583 BFGS: 247 07:43:38 -302.299999 0.170023 BFGS: 248 07:43:38 -302.300393 0.200065 BFGS: 249 07:43:38 -302.300774 0.229062 BFGS: 250 07:43:38 -302.301056 0.169980 BFGS: 251 07:43:38 -302.301282 0.211058 BFGS: 252 07:43:38 -302.301444 0.127004 BFGS: 253 07:43:39 -302.301610 0.105146 BFGS: 254 07:43:39 -302.301698 0.072395 BFGS: 255 07:43:39 -302.301764 0.074860 BFGS: 256 07:43:39 -302.301781 0.104164 BFGS: 257 07:43:39 -302.301808 0.069008 BFGS: 258 07:43:39 -302.301817 0.023081 BFGS: 259 07:43:39 -302.301831 0.037738 BFGS: 260 07:43:40 -302.301850 0.073538 BFGS: 261 07:43:40 -302.301882 0.116573 BFGS: 262 07:43:40 -302.301924 0.130163 BFGS: 263 07:43:40 -302.301970 0.107507 BFGS: 264 07:43:40 -302.302011 0.082789 BFGS: 265 07:43:41 -302.302049 0.070375 BFGS: 266 07:43:41 -302.302094 0.116121 BFGS: 267 07:43:41 -302.302161 0.143062 BFGS: 268 07:43:41 -302.302256 0.119714 BFGS: 269 07:43:41 -302.302345 0.093124 BFGS: 270 07:43:41 -302.302403 0.058373 BFGS: 271 07:43:41 -302.302439 0.066071 BFGS: 272 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1873 07:58:05 -302.881069 0.002260 BFGS: 1874 07:58:05 -302.881266 0.012870 BFGS: 1875 07:58:06 -302.881071 0.001946 BFGS: 1876 07:58:06 -302.881133 0.001626 BFGS: 1877 07:58:06 -302.881132 0.001520 BFGS: 1878 07:58:06 -302.881063 0.003211 BFGS: 1879 07:58:07 -302.881069 0.002260 BFGS: 1880 07:58:08 -302.881266 0.012869 BFGS: 1881 07:58:09 -302.881071 0.001946 BFGS: 1882 07:58:09 -302.881133 0.001626 BFGS: 1883 07:58:10 -302.881132 0.001520 BFGS: 1884 07:58:10 -302.881063 0.003211 BFGS: 1885 07:58:11 -302.881069 0.002260 BFGS: 1886 07:58:12 -302.881266 0.012869 BFGS: 1887 07:58:15 -302.881071 0.001946 BFGS: 1888 07:58:16 -302.881133 0.001626 BFGS: 1889 07:58:17 -302.881132 0.001520 BFGS: 1890 07:58:17 -302.881063 0.003211 BFGS: 1891 07:58:17 -302.881069 0.002260 BFGS: 1892 07:58:18 -302.881266 0.012869 BFGS: 1893 07:58:18 -302.881071 0.001946 BFGS: 1894 07:58:19 -302.881133 0.001626 BFGS: 1895 07:58:19 -302.881132 0.001520 BFGS: 1896 07:58:20 -302.881063 0.003211 BFGS: 1897 07:58:21 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0.012865 BFGS: 1995 07:59:07 -302.881071 0.001946 BFGS: 1996 07:59:08 -302.881133 0.001625 BFGS: 1997 07:59:09 -302.881132 0.001520 BFGS: 1998 07:59:10 -302.881063 0.003210 BFGS: 1999 07:59:10 -302.881069 0.002260 BFGS: 2000 07:59:11 -302.881266 0.012864 BFGS: 2001 07:59:11 -302.881071 0.001946 BFGS: 2002 07:59:12 -302.881133 0.001625 BFGS: 2003 07:59:13 -302.881132 0.001520 BFGS: 2004 07:59:14 -302.881063 0.003210 BFGS: 2005 07:59:16 -302.881069 0.002260 BFGS: 2006 07:59:18 -302.881266 0.012864 BFGS: 2007 07:59:18 -302.881071 0.001946 BFGS: 2008 07:59:19 -302.881133 0.001625 BFGS: 2009 07:59:19 -302.881132 0.001520 BFGS: 2010 07:59:20 -302.881063 0.003210 BFGS: 2011 07:59:20 -302.881069 0.002260 BFGS: 2012 07:59:20 -302.881266 0.012864 BFGS: 2013 07:59:21 -302.881071 0.001946 BFGS: 2014 07:59:22 -302.881133 0.001625 BFGS: 2015 07:59:23 -302.881132 0.001520 BFGS: 2016 07:59:25 -302.881063 0.003210 BFGS: 2017 07:59:26 -302.881069 0.002260 BFGS: 2018 07:59:27 -302.881266 0.012864 BFGS: 2019 07:59:27 -302.881071 0.001946 BFGS: 2020 07:59:27 -302.881133 0.001625 BFGS: 2021 07:59:29 -302.881132 0.001520 BFGS: 2022 07:59:30 -302.881063 0.003210 BFGS: 2023 07:59:31 -302.881069 0.002260 BFGS: 2024 07:59:31 -302.881266 0.012863 BFGS: 2025 07:59:32 -302.881071 0.001946 BFGS: 2026 07:59:33 -302.881133 0.001625 BFGS: 2027 07:59:33 -302.881132 0.001520 BFGS: 2028 07:59:34 -302.881063 0.003210 BFGS: 2029 07:59:35 -302.881069 0.002260 BFGS: 2030 07:59:36 -302.881266 0.012863 BFGS: 2031 07:59:36 -302.881071 0.001945 BFGS: 2032 07:59:37 -302.881133 0.001625 BFGS: 2033 07:59:37 -302.881132 0.001520 BFGS: 2034 07:59:38 -302.881063 0.003210 BFGS: 2035 07:59:38 -302.881069 0.002260 BFGS: 2036 07:59:38 -302.881266 0.012863 BFGS: 2037 07:59:39 -302.881071 0.001945 BFGS: 2038 07:59:39 -302.881133 0.001625 BFGS: 2039 07:59:40 -302.881132 0.001519 BFGS: 2040 07:59:40 -302.881063 0.003210 BFGS: 2041 07:59:40 -302.881069 0.002260 BFGS: 2042 07:59:41 -302.881266 0.012863 BFGS: 2043 07:59:41 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0.002255 BFGS: 7178 08:29:26 -302.881266 0.012828 BFGS: 7179 08:29:26 -302.881071 0.001942 BFGS: 7180 08:29:27 -302.881133 0.001623 BFGS: 7181 08:29:28 -302.881132 0.001516 BFGS: 7182 08:29:28 -302.881063 0.003203 BFGS: 7183 08:29:29 -302.881069 0.002255 BFGS: 7184 08:29:29 -302.881266 0.012828 BFGS: 7185 08:29:30 -302.881071 0.001942 BFGS: 7186 08:29:31 -302.881133 0.001623 BFGS: 7187 08:29:32 -302.881132 0.001516 BFGS: 7188 08:29:32 -302.881063 0.003203 BFGS: 7189 08:29:32 -302.881069 0.002255 BFGS: 7190 08:29:33 -302.881266 0.012828 BFGS: 7191 08:29:33 -302.881071 0.001942 BFGS: 7192 08:29:33 -302.881133 0.001623 BFGS: 7193 08:29:33 -302.881132 0.001516 BFGS: 7194 08:29:33 -302.881063 0.003200 BFGS: 7195 08:29:34 -302.881069 0.002255 BFGS: 7196 08:29:34 -302.881266 0.012828 BFGS: 7197 08:29:34 -302.881071 0.001941 BFGS: 7198 08:29:34 -302.881133 0.001624 BFGS: 7199 08:29:35 -302.881132 0.001517 BFGS: 7200 08:29:35 -302.881063 0.003203 BFGS: 7201 08:29:35 -302.881069 0.002255 BFGS: 7202 08:29:36 -302.881266 0.012828 BFGS: 7203 08:29:36 -302.881071 0.001942 BFGS: 7204 08:29:37 -302.881133 0.001623 BFGS: 7205 08:29:37 -302.881132 0.001516 BFGS: 7206 08:29:38 -302.881063 0.003203 BFGS: 7207 08:29:38 -302.881069 0.002255 BFGS: 7208 08:29:38 -302.881266 0.012828 BFGS: 7209 08:29:38 -302.881071 0.001942 BFGS: 7210 08:29:38 -302.881133 0.001623 BFGS: 7211 08:29:38 -302.881132 0.001516 BFGS: 7212 08:29:39 -302.881063 0.003203 BFGS: 7213 08:29:39 -302.881069 0.002255 BFGS: 7214 08:29:39 -302.881266 0.012828 BFGS: 7215 08:29:39 -302.881071 0.001942 BFGS: 7216 08:29:39 -302.881133 0.001623 BFGS: 7217 08:29:39 -302.881132 0.001516 BFGS: 7218 08:29:39 -302.881063 0.003202 BFGS: 7219 08:29:39 -302.881069 0.002255 BFGS: 7220 08:29:40 -302.881266 0.012828 BFGS: 7221 08:29:40 -302.881071 0.001942 BFGS: 7222 08:29:41 -302.881133 0.001623 BFGS: 7223 08:29:41 -302.881132 0.001516 BFGS: 7224 08:29:42 -302.881063 0.003203 BFGS: 7225 08:29:42 -302.881069 0.002255 BFGS: 7226 08:29:42 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0.012828 BFGS: 7251 08:29:58 -302.881071 0.001942 BFGS: 7252 08:29:58 -302.881133 0.001623 BFGS: 7253 08:30:00 -302.881132 0.001516 BFGS: 7254 08:30:00 -302.881063 0.003203 BFGS: 7255 08:30:01 -302.881069 0.002255 BFGS: 7256 08:30:02 -302.881266 0.012828 BFGS: 7257 08:30:02 -302.881071 0.001942 BFGS: 7258 08:30:03 -302.881133 0.001623 BFGS: 7259 08:30:04 -302.881132 0.001516 BFGS: 7260 08:30:05 -302.881063 0.003203 BFGS: 7261 08:30:06 -302.881069 0.002255 BFGS: 7262 08:30:06 -302.881266 0.012828 BFGS: 7263 08:30:07 -302.881071 0.001942 BFGS: 7264 08:30:07 -302.881133 0.001623 BFGS: 7265 08:30:08 -302.881132 0.001516 BFGS: 7266 08:30:08 -302.881063 0.003203 BFGS: 7267 08:30:09 -302.881069 0.002255 BFGS: 7268 08:30:09 -302.881266 0.012827 BFGS: 7269 08:30:09 -302.881071 0.001942 BFGS: 7270 08:30:09 -302.881133 0.001623 BFGS: 7271 08:30:09 -302.881132 0.001516 BFGS: 7272 08:30:10 -302.881063 0.003203 BFGS: 7273 08:30:10 -302.881069 0.002255 BFGS: 7274 08:30:10 -302.881266 0.012827 BFGS: 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-302.881071 0.001942 BFGS: 7300 08:30:27 -302.881133 0.001623 BFGS: 7301 08:30:27 -302.881132 0.001516 BFGS: 7302 08:30:27 -302.881063 0.003203 BFGS: 7303 08:30:27 -302.881069 0.002255 BFGS: 7304 08:30:28 -302.881266 0.012828 BFGS: 7305 08:30:28 -302.881071 0.001942 BFGS: 7306 08:30:29 -302.881133 0.001623 BFGS: 7307 08:30:30 -302.881132 0.001516 BFGS: 7308 08:30:31 -302.881063 0.003203 BFGS: 7309 08:30:31 -302.881069 0.002255 BFGS: 7310 08:30:32 -302.881266 0.012827 BFGS: 7311 08:30:32 -302.881071 0.001942 BFGS: 7312 08:30:35 -302.881133 0.001623 BFGS: 7313 08:30:36 -302.881132 0.001516 BFGS: 7314 08:30:37 -302.881063 0.003203 BFGS: 7315 08:30:37 -302.881069 0.002255 BFGS: 7316 08:30:37 -302.881266 0.012828 BFGS: 7317 08:30:38 -302.881071 0.001942 BFGS: 7318 08:30:39 -302.881133 0.001623 BFGS: 7319 08:30:40 -302.881132 0.001516 BFGS: 7320 08:30:40 -302.881063 0.003203 BFGS: 7321 08:30:42 -302.881069 0.002255 BFGS: 7322 08:30:43 -302.881266 0.012827 BFGS: 7323 08:30:43 -302.881071 0.001942 BFGS: 7324 08:30:44 -302.881133 0.001623 BFGS: 7325 08:30:45 -302.881132 0.001516 BFGS: 7326 08:30:46 -302.881063 0.003203 BFGS: 7327 08:30:47 -302.881069 0.002255 BFGS: 7328 08:30:48 -302.881266 0.012827 BFGS: 7329 08:30:48 -302.881071 0.001942 BFGS: 7330 08:30:48 -302.881133 0.001623 BFGS: 7331 08:30:49 -302.881132 0.001516 BFGS: 7332 08:30:49 -302.881063 0.003203 BFGS: 7333 08:30:50 -302.881069 0.002255 BFGS: 7334 08:30:50 -302.881266 0.012828 BFGS: 7335 08:30:51 -302.881071 0.001942 BFGS: 7336 08:30:51 -302.881133 0.001623 BFGS: 7337 08:30:51 -302.881132 0.001516 BFGS: 7338 08:30:52 -302.881063 0.003203 BFGS: 7339 08:30:52 -302.881069 0.002255 BFGS: 7340 08:30:53 -302.881266 0.012828 BFGS: 7341 08:30:54 -302.881071 0.001942 BFGS: 7342 08:30:55 -302.881133 0.001623 BFGS: 7343 08:30:56 -302.881132 0.001516 BFGS: 7344 08:30:57 -302.881063 0.003203 BFGS: 7345 08:30:58 -302.881069 0.002255 BFGS: 7346 08:30:59 -302.881266 0.012830 BFGS: 7347 08:30:59 -302.881071 0.001942 BFGS: 7348 08:31:00 -302.881133 0.001623 BFGS: 7349 08:31:00 -302.881132 0.001516 BFGS: 7350 08:31:01 -302.881063 0.003204 BFGS: 7351 08:31:03 -302.881069 0.002255 BFGS: 7352 08:31:03 -302.881266 0.012827 BFGS: 7353 08:31:04 -302.881071 0.001942 BFGS: 7354 08:31:04 -302.881133 0.001623 BFGS: 7355 08:31:04 -302.881132 0.001516 BFGS: 7356 08:31:05 -302.881063 0.003203 BFGS: 7357 08:31:05 -302.881069 0.002255 BFGS: 7358 08:31:05 -302.881266 0.012828 BFGS: 7359 08:31:06 -302.881071 0.001942 BFGS: 7360 08:31:07 -302.881133 0.001623 BFGS: 7361 08:31:07 -302.881132 0.001516 BFGS: 7362 08:31:08 -302.881063 0.003203 BFGS: 7363 08:31:08 -302.881069 0.002255 BFGS: 7364 08:31:09 -302.881266 0.012827 BFGS: 7365 08:31:09 -302.881071 0.001942 BFGS: 7366 08:31:10 -302.881133 0.001623 BFGS: 7367 08:31:10 -302.881132 0.001516 BFGS: 7368 08:31:11 -302.881063 0.003203 BFGS: 7369 08:31:11 -302.881069 0.002255 BFGS: 7370 08:31:11 -302.881266 0.012827 BFGS: 7371 08:31:11 -302.881071 0.001942 BFGS: 7372 08:31:11 -302.881133 0.001623 BFGS: 7373 08:31:11 -302.881132 0.001516 BFGS: 7374 08:31:12 -302.881063 0.003203 BFGS: 7375 08:31:12 -302.881069 0.002255 BFGS: 7376 08:31:12 -302.881266 0.012827 BFGS: 7377 08:31:12 -302.881071 0.001942 BFGS: 7378 08:31:13 -302.881133 0.001623 BFGS: 7379 08:31:13 -302.881132 0.001516 BFGS: 7380 08:31:13 -302.881063 0.003203 BFGS: 7381 08:31:13 -302.881069 0.002255 BFGS: 7382 08:31:14 -302.881266 0.012828 BFGS: 7383 08:31:14 -302.881071 0.001942 BFGS: 7384 08:31:14 -302.881133 0.001623 BFGS: 7385 08:31:15 -302.881132 0.001516 BFGS: 7386 08:31:15 -302.881063 0.003203 BFGS: 7387 08:31:15 -302.881069 0.002255 BFGS: 7388 08:31:15 -302.881266 0.012827 BFGS: 7389 08:31:16 -302.881071 0.001942 BFGS: 7390 08:31:18 -302.881133 0.001623 BFGS: 7391 08:31:18 -302.881132 0.001516 BFGS: 7392 08:31:18 -302.881063 0.003203 BFGS: 7393 08:31:18 -302.881069 0.002255 BFGS: 7394 08:31:19 -302.881266 0.012827 BFGS: 7395 08:31:19 -302.881071 0.001942 BFGS: 7396 08:31:19 -302.881133 0.001623 BFGS: 7397 08:31:20 -302.881132 0.001516 BFGS: 7398 08:31:23 -302.881063 0.003203 BFGS: 7399 08:31:25 -302.881069 0.002255 BFGS: 7400 08:31:26 -302.881266 0.012827 BFGS: 7401 08:31:27 -302.881071 0.001942 BFGS: 7402 08:31:27 -302.881133 0.001623 BFGS: 7403 08:31:27 -302.881132 0.001516 BFGS: 7404 08:31:27 -302.881063 0.003203 BFGS: 7405 08:31:27 -302.881069 0.002255 BFGS: 7406 08:31:27 -302.881266 0.012827 BFGS: 7407 08:31:28 -302.881071 0.001942 BFGS: 7408 08:31:28 -302.881133 0.001623 BFGS: 7409 08:31:28 -302.881132 0.001516 BFGS: 7410 08:31:28 -302.881063 0.003203 BFGS: 7411 08:31:28 -302.881069 0.002255 BFGS: 7412 08:31:28 -302.881266 0.012827 BFGS: 7413 08:31:28 -302.881071 0.001942 BFGS: 7414 08:31:28 -302.881133 0.001623 BFGS: 7415 08:31:29 -302.881132 0.001516 BFGS: 7416 08:31:29 -302.881063 0.003203 BFGS: 7417 08:31:29 -302.881069 0.002255 BFGS: 7418 08:31:29 -302.881266 0.012827 BFGS: 7419 08:31:30 -302.881071 0.001942 BFGS: 7420 08:31:30 -302.881133 0.001623 BFGS: 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0.001516 BFGS: 7470 08:31:42 -302.881063 0.003203 BFGS: 7471 08:31:42 -302.881069 0.002255 BFGS: 7472 08:31:43 -302.881266 0.012827 BFGS: 7473 08:31:43 -302.881071 0.001942 BFGS: 7474 08:31:43 -302.881133 0.001623 BFGS: 7475 08:31:43 -302.881132 0.001516 BFGS: 7476 08:31:43 -302.881063 0.003203 BFGS: 7477 08:31:43 -302.881069 0.002255 BFGS: 7478 08:31:43 -302.881266 0.012827 BFGS: 7479 08:31:43 -302.881071 0.001942 BFGS: 7480 08:31:43 -302.881133 0.001623 BFGS: 7481 08:31:43 -302.881132 0.001516 BFGS: 7482 08:31:43 -302.881063 0.003203 BFGS: 7483 08:31:44 -302.881069 0.002255 BFGS: 7484 08:31:44 -302.881266 0.012827 BFGS: 7485 08:31:44 -302.881071 0.001942 BFGS: 7486 08:31:44 -302.881133 0.001623 BFGS: 7487 08:31:44 -302.881132 0.001516 BFGS: 7488 08:31:44 -302.881063 0.003203 BFGS: 7489 08:31:44 -302.881069 0.002255 BFGS: 7490 08:31:44 -302.881266 0.012827 BFGS: 7491 08:31:44 -302.881071 0.001942 BFGS: 7492 08:31:44 -302.881133 0.001623 BFGS: 7493 08:31:44 -302.881132 0.001516 BFGS: 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9830 08:43:01 -302.881266 0.012825 BFGS: 9831 08:43:02 -302.881071 0.001941 BFGS: 9832 08:43:02 -302.881133 0.001623 BFGS: 9833 08:43:02 -302.881132 0.001516 BFGS: 9834 08:43:02 -302.881063 0.003203 BFGS: 9835 08:43:03 -302.881069 0.002255 BFGS: 9836 08:43:03 -302.881266 0.012825 BFGS: 9837 08:43:03 -302.881071 0.001941 BFGS: 9838 08:43:03 -302.881133 0.001623 BFGS: 9839 08:43:03 -302.881132 0.001516 BFGS: 9840 08:43:03 -302.881063 0.003204 BFGS: 9841 08:43:03 -302.881069 0.002255 BFGS: 9842 08:43:03 -302.881266 0.012824 BFGS: 9843 08:43:03 -302.881071 0.001942 BFGS: 9844 08:43:03 -302.881133 0.001623 BFGS: 9845 08:43:03 -302.881132 0.001516 BFGS: 9846 08:43:03 -302.881063 0.003203 BFGS: 9847 08:43:03 -302.881069 0.002255 BFGS: 9848 08:43:04 -302.881266 0.012824 BFGS: 9849 08:43:04 -302.881071 0.001941 BFGS: 9850 08:43:04 -302.881133 0.001623 BFGS: 9851 08:43:04 -302.881132 0.001516 BFGS: 9852 08:43:04 -302.881063 0.003201 BFGS: 9853 08:43:04 -302.881069 0.002254 BFGS: 9854 08:43:05 -302.881266 0.012825 BFGS: 9855 08:43:05 -302.881071 0.001941 BFGS: 9856 08:43:05 -302.881133 0.001623 BFGS: 9857 08:43:05 -302.881132 0.001516 BFGS: 9858 08:43:06 -302.881063 0.003203 BFGS: 9859 08:43:07 -302.881069 0.002255 BFGS: 9860 08:43:08 -302.881266 0.012825 BFGS: 9861 08:43:09 -302.881071 0.001941 BFGS: 9862 08:43:09 -302.881133 0.001623 BFGS: 9863 08:43:10 -302.881132 0.001516 BFGS: 9864 08:43:10 -302.881063 0.003203 BFGS: 9865 08:43:10 -302.881069 0.002255 BFGS: 9866 08:43:11 -302.881266 0.012825 BFGS: 9867 08:43:11 -302.881071 0.001941 BFGS: 9868 08:43:11 -302.881133 0.001623 BFGS: 9869 08:43:12 -302.881132 0.001516 BFGS: 9870 08:43:12 -302.881063 0.003203 BFGS: 9871 08:43:13 -302.881069 0.002255 BFGS: 9872 08:43:13 -302.881266 0.012825 BFGS: 9873 08:43:14 -302.881071 0.001941 BFGS: 9874 08:43:14 -302.881133 0.001623 BFGS: 9875 08:43:14 -302.881132 0.001516 BFGS: 9876 08:43:14 -302.881063 0.003203 BFGS: 9877 08:43:15 -302.881069 0.002255 BFGS: 9878 08:43:15 -302.881266 0.012825 BFGS: 9879 08:43:16 -302.881071 0.001941 BFGS: 9880 08:43:16 -302.881133 0.001623 BFGS: 9881 08:43:17 -302.881132 0.001516 BFGS: 9882 08:43:17 -302.881063 0.003203 BFGS: 9883 08:43:18 -302.881069 0.002255 BFGS: 9884 08:43:18 -302.881266 0.012825 BFGS: 9885 08:43:18 -302.881071 0.001941 BFGS: 9886 08:43:18 -302.881133 0.001623 BFGS: 9887 08:43:18 -302.881132 0.001516 BFGS: 9888 08:43:18 -302.881063 0.003203 BFGS: 9889 08:43:18 -302.881069 0.002255 BFGS: 9890 08:43:19 -302.881266 0.012825 BFGS: 9891 08:43:19 -302.881071 0.001941 BFGS: 9892 08:43:19 -302.881133 0.001623 BFGS: 9893 08:43:19 -302.881132 0.001516 BFGS: 9894 08:43:20 -302.881063 0.003203 BFGS: 9895 08:43:20 -302.881069 0.002255 BFGS: 9896 08:43:20 -302.881266 0.012825 BFGS: 9897 08:43:20 -302.881071 0.001941 BFGS: 9898 08:43:20 -302.881133 0.001623 BFGS: 9899 08:43:20 -302.881132 0.001516 BFGS: 9900 08:43:20 -302.881063 0.003203 BFGS: 9901 08:43:20 -302.881069 0.002255 BFGS: 9902 08:43:21 -302.881266 0.012825 BFGS: 9903 08:43:21 -302.881071 0.001941 BFGS: 9904 08:43:21 -302.881133 0.001623 BFGS: 9905 08:43:21 -302.881132 0.001516 BFGS: 9906 08:43:21 -302.881063 0.003203 BFGS: 9907 08:43:21 -302.881069 0.002255 BFGS: 9908 08:43:22 -302.881266 0.012825 BFGS: 9909 08:43:22 -302.881071 0.001941 BFGS: 9910 08:43:22 -302.881133 0.001623 BFGS: 9911 08:43:22 -302.881132 0.001516 BFGS: 9912 08:43:22 -302.881063 0.003203 BFGS: 9913 08:43:22 -302.881069 0.002255 BFGS: 9914 08:43:22 -302.881266 0.012825 BFGS: 9915 08:43:22 -302.881071 0.001941 BFGS: 9916 08:43:22 -302.881133 0.001623 BFGS: 9917 08:43:22 -302.881132 0.001516 BFGS: 9918 08:43:22 -302.881063 0.003203 BFGS: 9919 08:43:22 -302.881069 0.002255 BFGS: 9920 08:43:22 -302.881266 0.012825 BFGS: 9921 08:43:23 -302.881071 0.001941 BFGS: 9922 08:43:23 -302.881133 0.001623 BFGS: 9923 08:43:23 -302.881132 0.001516 BFGS: 9924 08:43:23 -302.881063 0.003203 BFGS: 9925 08:43:23 -302.881069 0.002255 BFGS: 9926 08:43:23 -302.881266 0.012825 BFGS: 9927 08:43:24 -302.881071 0.001941 BFGS: 9928 08:43:24 -302.881133 0.001623 BFGS: 9929 08:43:24 -302.881132 0.001516 BFGS: 9930 08:43:24 -302.881063 0.003203 BFGS: 9931 08:43:24 -302.881069 0.002255 BFGS: 9932 08:43:24 -302.881266 0.012825 BFGS: 9933 08:43:24 -302.881071 0.001941 BFGS: 9934 08:43:24 -302.881133 0.001623 BFGS: 9935 08:43:25 -302.881132 0.001516 BFGS: 9936 08:43:26 -302.881063 0.003203 BFGS: 9937 08:43:26 -302.881069 0.002255 BFGS: 9938 08:43:27 -302.881266 0.012825 BFGS: 9939 08:43:27 -302.881071 0.001941 BFGS: 9940 08:43:28 -302.881133 0.001623 BFGS: 9941 08:43:28 -302.881132 0.001516 BFGS: 9942 08:43:28 -302.881063 0.003203 BFGS: 9943 08:43:29 -302.881069 0.002255 BFGS: 9944 08:43:29 -302.881266 0.012825 BFGS: 9945 08:43:29 -302.881071 0.001941 BFGS: 9946 08:43:29 -302.881133 0.001623 BFGS: 9947 08:43:30 -302.881132 0.001516 BFGS: 9948 08:43:30 -302.881063 0.003203 BFGS: 9949 08:43:30 -302.881069 0.002255 BFGS: 9950 08:43:30 -302.881266 0.012825 BFGS: 9951 08:43:30 -302.881071 0.001941 BFGS: 9952 08:43:30 -302.881133 0.001623 BFGS: 9953 08:43:31 -302.881132 0.001516 BFGS: 9954 08:43:31 -302.881063 0.003203 BFGS: 9955 08:43:31 -302.881069 0.002255 BFGS: 9956 08:43:31 -302.881266 0.012825 BFGS: 9957 08:43:31 -302.881071 0.001942 BFGS: 9958 08:43:31 -302.881133 0.001623 BFGS: 9959 08:43:31 -302.881132 0.001516 BFGS: 9960 08:43:31 -302.881063 0.003202 BFGS: 9961 08:43:31 -302.881069 0.002255 BFGS: 9962 08:43:31 -302.881266 0.012825 BFGS: 9963 08:43:31 -302.881071 0.001941 BFGS: 9964 08:43:31 -302.881133 0.001623 BFGS: 9965 08:43:31 -302.881132 0.001516 BFGS: 9966 08:43:31 -302.881063 0.003203 BFGS: 9967 08:43:31 -302.881069 0.002255 BFGS: 9968 08:43:32 -302.881266 0.012825 BFGS: 9969 08:43:32 -302.881071 0.001941 BFGS: 9970 08:43:32 -302.881133 0.001623 BFGS: 9971 08:43:32 -302.881132 0.001516 BFGS: 9972 08:43:32 -302.881063 0.003203 BFGS: 9973 08:43:32 -302.881069 0.002255 BFGS: 9974 08:43:32 -302.881266 0.012825 BFGS: 9975 08:43:32 -302.881071 0.001941 BFGS: 9976 08:43:32 -302.881133 0.001623 BFGS: 9977 08:43:33 -302.881132 0.001516 BFGS: 9978 08:43:33 -302.881063 0.003203 BFGS: 9979 08:43:33 -302.881069 0.002255 BFGS: 9980 08:43:34 -302.881266 0.012825 BFGS: 9981 08:43:34 -302.881071 0.001941 BFGS: 9982 08:43:34 -302.881133 0.001623 BFGS: 9983 08:43:34 -302.881132 0.001516 BFGS: 9984 08:43:34 -302.881063 0.003203 BFGS: 9985 08:43:35 -302.881069 0.002255 BFGS: 9986 08:43:35 -302.881266 0.012825 BFGS: 9987 08:43:35 -302.881071 0.001941 BFGS: 9988 08:43:36 -302.881133 0.001623 BFGS: 9989 08:43:36 -302.881132 0.001516 BFGS: 9990 08:43:36 -302.881063 0.003203 BFGS: 9991 08:43:37 -302.881069 0.002255 BFGS: 9992 08:43:37 -302.881266 0.012825 BFGS: 9993 08:43:37 -302.881071 0.001941 BFGS: 9994 08:43:37 -302.881133 0.001623 BFGS: 9995 08:43:38 -302.881132 0.001516 BFGS: 9996 08:43:39 -302.881063 0.003203 BFGS: 9997 08:43:39 -302.881069 0.002255 BFGS: 9998 08:43:40 -302.881266 0.012825 BFGS: 9999 08:43:40 -302.881071 0.001941 BFGS: 10000 08:43:41 -302.881133 0.001623 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0012424272376158844 eV/Angstrom Maximum stress component: 4.300565727092736e-06 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 = [[0.57789693 0.64443187 0.27524551] [0.42210307 0.35556813 0.72475449] [0.46843146 0.69357469 0.49098201] [0.53156854 0.30642531 0.50901799] [0.65990624 0.86451536 0.68440354] [0.34009376 0.13548464 0.31559646] [0.420979 0.86722615 0.46454708] [0.579021 0.13277385 0.53545292] [0.83031851 0.38505547 0.52985063] [0.16968149 0.61494453 0.47014937] [0.73184038 0.42766896 0.1010034 ] [0.26815962 0.57233104 0.8989966 ] [0.73356594 0.6430105 0.73589724] [0.26643406 0.3569895 0.26410276] [0.77675292 0.65197815 0.49291185] [0.22324708 0.34802185 0.50708815] [0.88671108 0.84484312 0.88902132] [0.11328892 0.15515688 0.11097868] [0.88300261 0.17590526 0.88783345] [0.11699739 0.82409474 0.11216655] [0.74516011 0.39307584 0.73338055] [0.25483989 0.60692416 0.26661945] [0.67656305 0.17091585 0.32327163] [0.32343695 0.82908415 0.67672837] [0.64865985 0.39497547 0.27551895] [0.35134015 0.60502453 0.72448105] [0.94341322 0.34369649 0.1879419 ] [0.05658678 0.65630351 0.8120581 ] [0.92505976 0.61126723 0.9281951 ] [0.07494024 0.38873277 0.0718049 ] [0.78668484 0.19139228 0.1359345 ] [0.21331516 0.80860772 0.8640655 ] [0.73442795 0.27704381 0.30791974] [0.26557205 0.72295619 0.69208026] [0.66055775 0.23745783 0.52809034] [0.33944225 0.76254217 0.47190966] [0.76518784 0.76043349 0.70956168] [0.23481216 0.23956651 0.29043832] [0.68035427 0.53026817 0.277096 ] [0.31964573 0.46973183 0.722904 ] [0.97995274 0.76041189 0.97735075] [0.02004726 0.23958811 0.02264925] [0.80815143 0.27526849 0.05502183] [0.19184857 0.72473151 0.94497817] [0.54961893 0.79348821 0.47589182] [0.45038107 0.20651179 0.52410818] [0.80993894 0.50722975 0.7398606 ] [0.19006106 0.49277025 0.2601394 ]] cellpar = Cell([[12.806285640578357, 0.879360057245574, -2.9488033318416482], [1.0734628647451054, 10.492354181350429, -2.987175225713821], [-1.8197238380017562, -3.681975184339413, 8.362032005494601]]) forces = [[ 5.08452044e-07 -2.37067726e-07 7.06192805e-08] [-5.08452044e-07 2.37067726e-07 -7.06192805e-08] [ 2.37696315e-07 -8.16034374e-07 2.47994057e-07] [-2.37696315e-07 8.16034374e-07 -2.47994057e-07] [-1.24242724e-03 1.07791991e-03 1.04883400e-03] [ 1.24242724e-03 -1.07791991e-03 -1.04883400e-03] [-5.37243293e-08 7.92751718e-07 -2.18072678e-07] [ 5.37243293e-08 -7.92751718e-07 2.18072678e-07] [-6.29365906e-08 2.55474444e-08 -1.12770411e-07] [ 6.29365906e-08 -2.55474444e-08 1.12770411e-07] [-1.86508408e-07 9.98029767e-08 1.38667558e-07] [ 1.86508408e-07 -9.98029767e-08 -1.38667558e-07] [-9.08487761e-08 1.25244882e-07 -1.81949453e-08] [ 9.08487761e-08 -1.25244882e-07 1.81949453e-08] [ 1.20657408e-03 -1.19969316e-03 -1.00330963e-03] [-1.20657408e-03 1.19969316e-03 1.00330963e-03] [ 2.01436109e-07 1.96720857e-09 1.56327641e-07] [-2.01436109e-07 -1.96720857e-09 -1.56327641e-07] [ 8.96810595e-08 -2.92063681e-07 -7.41070492e-07] [-8.96810595e-08 2.92063681e-07 7.41070492e-07] [ 2.81404970e-08 6.49734113e-08 1.58933525e-07] [-2.81404970e-08 -6.49734113e-08 -1.58933525e-07] [ 7.90155063e-08 2.04391284e-08 -1.27807279e-07] [-7.90155063e-08 -2.04391284e-08 1.27807279e-07] [-4.10464832e-08 -1.67210567e-07 3.54738252e-08] [ 4.10464832e-08 1.67210567e-07 -3.54738252e-08] [ 3.59999419e-07 2.13794649e-07 6.04126533e-07] [-3.59999419e-07 -2.13794649e-07 -6.04126533e-07] [ 1.64734678e-07 1.63729697e-07 8.71198397e-08] [-1.64734678e-07 -1.63729697e-07 -8.71198397e-08] [-1.71440837e-07 -2.18390693e-07 2.76208313e-07] [ 1.71440837e-07 2.18390693e-07 -2.76208313e-07] [-7.57048527e-08 1.36280844e-08 -4.00973581e-07] [ 7.57048527e-08 -1.36280844e-08 4.00973581e-07] [-1.31434936e-06 -2.46050863e-06 -5.62608706e-07] [ 1.31434936e-06 2.46050863e-06 5.62608706e-07] [ 1.32115773e-05 7.60535423e-05 -3.32436708e-05] [-1.32115773e-05 -7.60535423e-05 3.32436708e-05] [ 3.63689678e-05 5.35542833e-05 -1.87221661e-06] [-3.63689678e-05 -5.35542833e-05 1.87221661e-06] [-3.74493748e-06 -2.09125719e-06 -1.53326199e-06] [ 3.74493748e-06 2.09125719e-06 1.53326199e-06] [ 1.09931936e-06 -9.59778251e-07 -1.60120382e-06] [-1.09931936e-06 9.59778251e-07 1.60120382e-06] [-1.39189895e-05 -8.05332838e-06 -8.67421993e-06] [ 1.39189895e-05 8.05332838e-06 8.67421993e-06] [ 4.43476697e-06 6.30499918e-06 1.56712331e-06] [-4.43476697e-06 -6.30499918e-06 -1.56712331e-06]] stress = [-4.30056573e-06 -3.24962228e-06 -2.84600763e-06 -3.15285493e-06 3.55360215e-06 3.86045592e-06] energy per atom = -6.214016977269217 =============================================== ==== 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 08:43:45 -312.153371 7.292433 BFGS: 1 08:43:45 -312.544121 6.861207 BFGS: 2 08:43:50 -311.926187 10.872588 BFGS: 3 08:43:57 -312.361430 5.681728 BFGS: 4 08:43:58 -313.034078 3.039707 BFGS: 5 08:43:58 -313.144604 2.319276 BFGS: 6 08:44:00 -313.217210 0.413448 BFGS: 7 08:44:00 -313.240171 1.235074 BFGS: 8 08:44:01 -313.259584 0.473950 BFGS: 9 08:44:08 -313.289222 0.493398 BFGS: 10 08:44:12 -313.308643 0.241583 BFGS: 11 08:44:16 -313.326195 0.208308 BFGS: 12 08:44:18 -313.343880 0.315758 BFGS: 13 08:44:20 -313.357473 0.346974 BFGS: 14 08:44:20 -313.381653 0.322895 BFGS: 15 08:44:21 -313.399560 0.332487 BFGS: 16 08:44:22 -313.426426 0.356024 BFGS: 17 08:44:23 -313.457092 0.361548 BFGS: 18 08:44:25 -313.485649 0.362912 BFGS: 19 08:44:26 -313.512707 0.344336 BFGS: 20 08:44:29 -313.538646 0.382204 BFGS: 21 08:44:31 -313.561491 0.369807 BFGS: 22 08:44:33 -313.586073 0.349857 BFGS: 23 08:44:35 -313.606815 0.360846 BFGS: 24 08:44:36 -313.629460 0.356312 BFGS: 25 08:44:38 -313.650209 0.339016 BFGS: 26 08:44:39 -313.670901 0.591954 BFGS: 27 08:44:39 -313.696057 0.514660 BFGS: 28 08:44:39 -313.720757 0.562362 BFGS: 29 08:44:40 -313.745844 0.491004 BFGS: 30 08:44:40 -313.770108 0.479412 BFGS: 31 08:44:41 -313.793585 0.365427 BFGS: 32 08:44:41 -313.817010 0.362563 BFGS: 33 08:44:44 -313.842121 0.354403 BFGS: 34 08:44:45 -313.865015 0.320690 BFGS: 35 08:44:46 -313.886702 0.308492 BFGS: 36 08:44:49 -313.907650 0.291290 BFGS: 37 08:44:51 -313.926061 0.229852 BFGS: 38 08:44:51 -313.943442 0.254184 BFGS: 39 08:44:52 -313.960583 0.271262 BFGS: 40 08:44:53 -313.975310 0.279505 BFGS: 41 08:44:54 -313.990448 0.285624 BFGS: 42 08:44:55 -314.003833 0.294680 BFGS: 43 08:44:56 -314.020118 0.318054 BFGS: 44 08:44:56 -314.035111 0.311108 BFGS: 45 08:44:57 -314.052564 0.303319 BFGS: 46 08:44:58 -314.072126 0.287566 BFGS: 47 08:45:00 -314.089948 0.315435 BFGS: 48 08:45:01 -314.107498 0.348532 BFGS: 49 08:45:01 -314.122722 1.136744 BFGS: 50 08:45:02 -314.147337 0.776089 BFGS: 51 08:45:02 -314.169748 1.312678 BFGS: 52 08:45:02 -314.184911 0.844212 BFGS: 53 08:45:02 -314.206455 1.144334 BFGS: 54 08:45:03 -314.229554 0.476023 BFGS: 55 08:45:04 -314.247440 0.556649 BFGS: 56 08:45:05 -314.263485 0.484692 BFGS: 57 08:45:07 -314.278814 0.320373 BFGS: 58 08:45:07 -314.289677 0.234459 BFGS: 59 08:45:10 -314.298659 0.166877 BFGS: 60 08:45:13 -314.306936 0.149626 BFGS: 61 08:45:14 -314.316002 0.176571 BFGS: 62 08:45:15 -314.324062 0.152571 BFGS: 63 08:45:15 -314.328843 0.151194 BFGS: 64 08:45:15 -314.333684 0.243526 BFGS: 65 08:45:16 -314.336207 0.096041 BFGS: 66 08:45:16 -314.339766 0.141554 BFGS: 67 08:45:17 -314.343425 0.275394 BFGS: 68 08:45:17 -314.352114 0.525883 BFGS: 69 08:45:20 -314.326877 3.959410 BFGS: 70 08:45:21 -314.356798 0.520693 BFGS: 71 08:45:23 -314.359691 0.495876 BFGS: 72 08:45:23 -314.357957 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0.000000 BFGS: 3748 09:00:32 -314.431215 0.000000 BFGS: 3749 09:00:32 -314.431215 0.000000 BFGS: 3750 09:00:32 -314.431215 0.000000 BFGS: 3751 09:00:32 -314.431215 0.000000 BFGS: 3752 09:00:33 -314.431215 0.000000 BFGS: 3753 09:00:33 -314.431215 0.000000 BFGS: 3754 09:00:33 -314.431215 0.000000 BFGS: 3755 09:00:34 -314.431215 0.000000 BFGS: 3756 09:00:34 -314.431215 0.000000 BFGS: 3757 09:00:34 -314.431215 0.000000 BFGS: 3758 09:00:34 -314.431215 0.000000 BFGS: 3759 09:00:34 -314.431215 0.000000 BFGS: 3760 09:00:34 -314.431215 0.000000 BFGS: 3761 09:00:34 -314.431215 0.000000 BFGS: 3762 09:00:34 -314.431215 0.000000 BFGS: 3763 09:00:34 -314.431215 0.000000 BFGS: 3764 09:00:35 -314.431215 0.000000 BFGS: 3765 09:00:35 -314.431215 0.000000 BFGS: 3766 09:00:35 -314.431215 0.000000 BFGS: 3767 09:00:35 -314.431215 0.000000 BFGS: 3768 09:00:35 -314.431215 0.000000 BFGS: 3769 09:00:35 -314.431215 0.000000 BFGS: 3770 09:00:35 -314.431215 0.000000 BFGS: 3771 09:00:35 -314.431215 0.000000 BFGS: 3772 09:00:36 -314.431215 0.000000 BFGS: 3773 09:00:36 -314.431215 0.000000 BFGS: 3774 09:00:36 -314.431215 0.000000 BFGS: 3775 09:00:36 -314.431215 0.000000 BFGS: 3776 09:00:36 -314.431215 0.000000 BFGS: 3777 09:00:36 -314.431215 0.000000 BFGS: 3778 09:00:36 -314.431215 0.000000 BFGS: 3779 09:00:36 -314.431215 0.000000 BFGS: 3780 09:00:36 -314.431215 0.000000 BFGS: 3781 09:00:36 -314.431215 0.000000 BFGS: 3782 09:00:36 -314.431215 0.000000 BFGS: 3783 09:00:36 -314.431215 0.000000 BFGS: 3784 09:00:36 -314.431215 0.000000 BFGS: 3785 09:00:36 -314.431215 0.000000 BFGS: 3786 09:00:36 -314.431215 0.000000 BFGS: 3787 09:00:36 -314.431215 0.000000 BFGS: 3788 09:00:36 -314.431215 0.000000 BFGS: 3789 09:00:37 -314.431215 0.000000 BFGS: 3790 09:00:37 -314.431215 0.000000 BFGS: 3791 09:00:37 -314.431215 0.000000 BFGS: 3792 09:00:37 -314.431215 0.000000 BFGS: 3793 09:00:37 -314.431215 0.000000 BFGS: 3794 09:00:37 -314.431215 0.000000 BFGS: 3795 09:00:37 -314.431215 0.000000 BFGS: 3796 09:00:37 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0.000000 BFGS: 3821 09:00:38 -314.431215 0.000000 BFGS: 3822 09:00:38 -314.431215 0.000000 BFGS: 3823 09:00:38 -314.431215 0.000000 BFGS: 3824 09:00:38 -314.431215 0.000000 BFGS: 3825 09:00:38 -314.431215 0.000000 BFGS: 3826 09:00:38 -314.431215 0.000000 BFGS: 3827 09:00:38 -314.431215 0.000000 BFGS: 3828 09:00:38 -314.431215 0.000000 BFGS: 3829 09:00:38 -314.431215 0.000000 BFGS: 3830 09:00:38 -314.431215 0.000000 BFGS: 3831 09:00:38 -314.431215 0.000000 BFGS: 3832 09:00:38 -314.431215 0.000000 BFGS: 3833 09:00:38 -314.431215 0.000000 BFGS: 3834 09:00:38 -314.431215 0.000000 BFGS: 3835 09:00:38 -314.431215 0.000000 BFGS: 3836 09:00:38 -314.431215 0.000000 BFGS: 3837 09:00:39 -314.431215 0.000000 BFGS: 3838 09:00:39 -314.431215 0.000000 BFGS: 3839 09:00:39 -314.431215 0.000000 BFGS: 3840 09:00:39 -314.431215 0.000000 BFGS: 3841 09:00:39 -314.431215 0.000000 BFGS: 3842 09:00:39 -314.431215 0.000000 BFGS: 3843 09:00:39 -314.431215 0.000000 BFGS: 3844 09:00:39 -314.431215 0.000000 BFGS: 3845 09:00:39 -314.431215 0.000000 BFGS: 3846 09:00:39 -314.431215 0.000000 BFGS: 3847 09:00:40 -314.431215 0.000000 BFGS: 3848 09:00:40 -314.431215 0.000000 BFGS: 3849 09:00:40 -314.431215 0.000000 BFGS: 3850 09:00:40 -314.431215 0.000000 BFGS: 3851 09:00:40 -314.431215 0.000000 BFGS: 3852 09:00:41 -314.431215 0.000000 BFGS: 3853 09:00:41 -314.431215 0.000000 BFGS: 3854 09:00:41 -314.431215 0.000000 BFGS: 3855 09:00:41 -314.431215 0.000000 BFGS: 3856 09:00:41 -314.431215 0.000000 BFGS: 3857 09:00:41 -314.431215 0.000000 BFGS: 3858 09:00:41 -314.431215 0.000000 BFGS: 3859 09:00:41 -314.431215 0.000000 BFGS: 3860 09:00:41 -314.431215 0.000000 BFGS: 3861 09:00:42 -314.431215 0.000000 BFGS: 3862 09:00:42 -314.431215 0.000000 BFGS: 3863 09:00:42 -314.431215 0.000000 BFGS: 3864 09:00:42 -314.431215 0.000000 BFGS: 3865 09:00:42 -314.431215 0.000000 BFGS: 3866 09:00:42 -314.431215 0.000000 BFGS: 3867 09:00:42 -314.431215 0.000000 BFGS: 3868 09:00:42 -314.431215 0.000000 BFGS: 3869 09:00:42 -314.431215 0.000000 BFGS: 3870 09:00:43 -314.431215 0.000000 BFGS: 3871 09:00:43 -314.431215 0.000000 BFGS: 3872 09:00:43 -314.431215 0.000000 BFGS: 3873 09:00:43 -314.431215 0.000000 BFGS: 3874 09:00:43 -314.431215 0.000000 BFGS: 3875 09:00:43 -314.431215 0.000000 BFGS: 3876 09:00:43 -314.431215 0.000000 BFGS: 3877 09:00:43 -314.431215 0.000000 BFGS: 3878 09:00:43 -314.431215 0.000000 BFGS: 3879 09:00:43 -314.431215 0.000000 BFGS: 3880 09:00:44 -314.431215 0.000000 BFGS: 3881 09:00:44 -314.431215 0.000000 BFGS: 3882 09:00:44 -314.431215 0.000000 BFGS: 3883 09:00:44 -314.431215 0.000000 BFGS: 3884 09:00:44 -314.431215 0.000000 BFGS: 3885 09:00:44 -314.431215 0.000000 BFGS: 3886 09:00:44 -314.431215 0.000000 BFGS: 3887 09:00:44 -314.431215 0.000000 BFGS: 3888 09:00:44 -314.431215 0.000000 BFGS: 3889 09:00:45 -314.431215 0.000000 BFGS: 3890 09:00:45 -314.431215 0.000000 BFGS: 3891 09:00:45 -314.431215 0.000000 BFGS: 3892 09:00:45 -314.431215 0.000000 BFGS: 3893 09:00:45 -314.431215 0.000000 BFGS: 3894 09:00:45 -314.431215 0.000000 BFGS: 3895 09:00:45 -314.431215 0.000000 BFGS: 3896 09:00:46 -314.431215 0.000000 BFGS: 3897 09:00:46 -314.431215 0.000000 BFGS: 3898 09:00:46 -314.431215 0.000000 BFGS: 3899 09:00:46 -314.431215 0.000000 BFGS: 3900 09:00:46 -314.431215 0.000000 BFGS: 3901 09:00:46 -314.431215 0.000000 BFGS: 3902 09:00:46 -314.431215 0.000000 BFGS: 3903 09:00:46 -314.431215 0.000000 BFGS: 3904 09:00:46 -314.431215 0.000000 BFGS: 3905 09:00:47 -314.431215 0.000000 BFGS: 3906 09:00:47 -314.431215 0.000000 BFGS: 3907 09:00:47 -314.431215 0.000000 BFGS: 3908 09:00:47 -314.431215 0.000000 BFGS: 3909 09:00:47 -314.431215 0.000000 BFGS: 3910 09:00:47 -314.431215 0.000000 BFGS: 3911 09:00:47 -314.431215 0.000000 BFGS: 3912 09:00:47 -314.431215 0.000000 BFGS: 3913 09:00:47 -314.431215 0.000000 BFGS: 3914 09:00:48 -314.431215 0.000000 BFGS: 3915 09:00:48 -314.431215 0.000000 BFGS: 3916 09:00:48 -314.431215 0.000000 BFGS: 3917 09:00:48 -314.431215 0.000000 BFGS: 3918 09:00:48 -314.431215 0.000000 BFGS: 3919 09:00:49 -314.431215 0.000000 BFGS: 3920 09:00:49 -314.431215 0.000000 BFGS: 3921 09:00:49 -314.431215 0.000000 BFGS: 3922 09:00:49 -314.431215 0.000000 BFGS: 3923 09:00:49 -314.431215 0.000000 BFGS: 3924 09:00:50 -314.431215 0.000000 BFGS: 3925 09:00:50 -314.431215 0.000000 BFGS: 3926 09:00:50 -314.431215 0.000000 BFGS: 3927 09:00:50 -314.431215 0.000000 BFGS: 3928 09:00:50 -314.431215 0.000000 BFGS: 3929 09:00:50 -314.431215 0.000000 BFGS: 3930 09:00:51 -314.431215 0.000000 BFGS: 3931 09:00:51 -314.431215 0.000000 BFGS: 3932 09:00:51 -314.431215 0.000000 BFGS: 3933 09:00:51 -314.431215 0.000000 Minimization converged after 3933 steps. Maximum force component: 8.709653019535336e-09 eV/Angstrom Maximum stress component: 1.272616333941465e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.10989552 0.55296497 0.66848488] [0.89010448 0.44703503 0.33151512] [0.57913264 0.35750765 0.09851079] [0.42086736 0.64249235 0.90148921] [0.47895375 0.11721155 0.86926258] [0.52104625 0.88278845 0.13073742] [0.3781434 0.25466805 0.00774626] [0.6218566 0.74533195 0.99225374] [0.39941424 0.28900794 0.51559764] [0.60058576 0.71099206 0.48440236] [0.32210573 0.3414091 0.66996657] [0.67789427 0.6585909 0.33003343] [0.25843596 0.37048884 0.83116762] [0.74156404 0.62951116 0.16883238] [0.41441178 0.34245744 0.18882306] [0.58558822 0.65754256 0.81117694] [0.45843559 0.87366758 0.64714631] [0.54156441 0.12633242 0.35285369] [0.45837854 0.67080844 0.32429121] [0.54162146 0.32919156 0.67570879] [0.31605198 0.33602245 0.3318723 ] [0.68394802 0.66397755 0.6681277 ] [0.82017565 0.49572783 0.55315011] [0.17982435 0.50427217 0.44684989] [0.25922049 0.96871922 0.43561498] [0.74077951 0.03128078 0.56438502] [0.1220844 0.93430628 0.54230317] [0.8779156 0.06569372 0.45769683] [0.81164897 0.98784111 0.28513446] [0.18835103 0.01215889 0.71486554] [0.96287381 0.03715231 0.63973752] [0.03712619 0.96284769 0.36026248] [0.09429918 0.88221626 0.64238021] [0.90570082 0.11778374 0.35761979] [0.43312664 0.36680924 0.30071929] [0.56687336 0.63319076 0.69928071] [0.21963499 0.31794824 0.72168022] [0.78036501 0.68205176 0.27831978] [0.28878932 0.27620994 0.43222087] [0.71121068 0.72379006 0.56777913] [0.42976539 0.20852818 0.62663481] [0.57023461 0.79147182 0.37336519] [0.38363934 0.34269896 0.90242017] [0.61636066 0.65730104 0.09757983] [0.47249638 0.21120205 0.10662119] [0.52750362 0.78879795 0.89337881] [0.14860177 0.83968075 0.44437857] [0.85139823 0.16031925 0.55562143]] cellpar = Cell([[12.062028233228576, 0.03868818827726301, -0.02719151556707056], [0.904840585639505, 4.8094804990308155, 0.04200495243401555], [-3.2606766900869184, 0.8774978239603877, 14.267779514075835]]) forces = [[-1.79655868e-09 1.44509106e-10 -2.76192557e-09] [ 1.79655868e-09 -1.44509106e-10 2.76192557e-09] [-8.70194527e-10 -4.20525628e-10 1.71590323e-09] [ 8.70194527e-10 4.20525628e-10 -1.71590323e-09] [ 9.56011729e-10 -5.49997837e-10 -2.45951970e-09] [-9.56011729e-10 5.49997837e-10 2.45951970e-09] [-2.14350054e-09 1.80235716e-10 1.08796640e-09] [ 2.14350054e-09 -1.80235716e-10 -1.08796640e-09] [-5.16020905e-10 -1.78021792e-10 -2.65939698e-09] [ 5.16020905e-10 1.78021792e-10 2.65939698e-09] [-8.19501156e-10 -3.39182750e-10 -4.36252217e-09] [ 8.19501156e-10 3.39182750e-10 4.36252217e-09] [-2.23572490e-09 -6.32774838e-11 -3.08201513e-09] [ 2.23572490e-09 6.32774838e-11 3.08201513e-09] [-1.99895861e-09 6.99383278e-10 3.04453424e-09] [ 1.99895861e-09 -6.99383278e-10 -3.04453424e-09] [-1.62719667e-10 7.16860205e-11 -4.42936493e-09] [ 1.62719667e-10 -7.16860205e-11 4.42936493e-09] [-8.15730255e-10 3.00025379e-10 3.45143093e-09] [ 8.15730255e-10 -3.00025379e-10 -3.45143093e-09] [-1.07916893e-09 -2.14041091e-10 2.48840885e-09] [ 1.07916893e-09 2.14041091e-10 -2.48840885e-09] [-1.17865124e-09 1.37154508e-10 -1.07795542e-10] [ 1.17865124e-09 -1.37154508e-10 1.07795542e-10] [ 1.98855041e-10 5.18908896e-10 3.83305722e-10] [-1.98855041e-10 -5.18908896e-10 -3.83305722e-10] [-7.12918085e-10 -6.09889322e-10 -3.09431768e-10] [ 7.12918085e-10 6.09889322e-10 3.09431768e-10] [ 2.42236766e-09 1.11544400e-09 3.86118550e-09] [-2.42236766e-09 -1.11544400e-09 -3.86118550e-09] [ 1.08542720e-09 -9.16590553e-10 -1.88377864e-09] [-1.08542720e-09 9.16590553e-10 1.88377864e-09] [ 3.69022227e-09 7.78444655e-10 4.91769538e-09] [-3.69022227e-09 -7.78444655e-10 -4.91769538e-09] [ 3.23209576e-09 1.98590099e-09 -7.88843759e-09] [-3.23209576e-09 -1.98590099e-09 7.88843759e-09] [ 4.23740674e-09 4.91868502e-10 6.65019666e-09] [-4.23740674e-09 -4.91868502e-10 -6.65019666e-09] [-2.18396794e-09 5.68636410e-10 2.14027332e-10] [ 2.18396794e-09 -5.68636410e-10 -2.14027332e-10] [-5.15448599e-10 2.47781398e-09 8.70965302e-09] [ 5.15448599e-10 -2.47781398e-09 -8.70965302e-09] [ 2.34094813e-09 8.72995123e-10 2.52012584e-09] [-2.34094813e-09 -8.72995123e-10 -2.52012584e-09] [ 3.92364970e-09 -7.44572407e-11 -4.36726659e-09] [-3.92364970e-09 7.44572407e-11 4.36726659e-09] [ 1.96746411e-09 -1.41677510e-09 6.89748216e-10] [-1.96746411e-09 1.41677510e-09 -6.89748216e-10]] stress = [-1.48925908e-12 9.70176656e-12 2.24066683e-12 1.08883978e-11 -4.57006973e-14 1.27261633e-11] energy per atom = -6.454643682539782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2