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 18:49:01 -311.520136 5.208834 BFGS: 1 18:49:01 -311.573943 7.457652 BFGS: 2 18:49:01 -311.237609 9.927052 BFGS: 3 18:49:01 -311.847327 2.687796 BFGS: 4 18:49:01 -311.888647 5.976895 BFGS: 5 18:49:01 -312.141094 4.744833 BFGS: 6 18:49:02 -312.216202 1.850242 BFGS: 7 18:49:02 -312.304836 1.889799 BFGS: 8 18:49:02 -312.365019 0.549984 BFGS: 9 18:49:02 -312.382852 0.699670 BFGS: 10 18:49:02 -312.402705 0.630888 BFGS: 11 18:49:02 -312.426040 0.419854 BFGS: 12 18:49:02 -312.436326 0.178608 BFGS: 13 18:49:02 -312.452042 0.463488 BFGS: 14 18:49:02 -312.473340 0.658517 BFGS: 15 18:49:02 -312.487142 0.484942 BFGS: 16 18:49:03 -312.501800 0.270409 BFGS: 17 18:49:03 -312.522975 0.243988 BFGS: 18 18:49:03 -312.541810 0.602810 BFGS: 19 18:49:03 -312.563560 0.771212 BFGS: 20 18:49:03 -312.585713 0.738883 BFGS: 21 18:49:03 -312.608227 0.778486 BFGS: 22 18:49:03 -312.630105 0.892094 BFGS: 23 18:49:04 -312.650496 1.440283 BFGS: 24 18:49:04 -312.691209 1.027905 BFGS: 25 18:49:04 -312.720371 0.792290 BFGS: 26 18:49:04 -312.748157 0.517754 BFGS: 27 18:49:04 -312.770226 0.417865 BFGS: 28 18:49:05 -312.793083 0.346512 BFGS: 29 18:49:05 -312.811929 0.426670 BFGS: 30 18:49:05 -312.832337 0.466794 BFGS: 31 18:49:05 -312.849788 1.122864 BFGS: 32 18:49:05 -312.878084 0.717104 BFGS: 33 18:49:06 -312.903226 0.653155 BFGS: 34 18:49:06 -312.921822 0.572211 BFGS: 35 18:49:06 -312.961680 0.420674 BFGS: 36 18:49:06 -312.987989 0.405061 BFGS: 37 18:49:07 -313.012258 0.328673 BFGS: 38 18:49:07 -313.037320 0.299978 BFGS: 39 18:49:07 -313.056493 0.362699 BFGS: 40 18:49:07 -313.078706 0.554983 BFGS: 41 18:49:07 -313.094284 0.411201 BFGS: 42 18:49:08 -313.112772 0.290763 BFGS: 43 18:49:08 -313.129382 0.363458 BFGS: 44 18:49:08 -313.149971 0.292846 BFGS: 45 18:49:08 -313.165085 0.380924 BFGS: 46 18:49:08 -313.180824 0.493861 BFGS: 47 18:49:09 -313.195840 0.431908 BFGS: 48 18:49:09 -313.210888 0.391434 BFGS: 49 18:49:09 -313.226080 0.323629 BFGS: 50 18:49:09 -313.243593 0.249296 BFGS: 51 18:49:09 -313.261088 0.490149 BFGS: 52 18:49:10 -313.272206 0.584716 BFGS: 53 18:49:10 -313.288850 0.336599 BFGS: 54 18:49:10 -313.302080 0.929381 BFGS: 55 18:49:10 -313.312559 0.873841 BFGS: 56 18:49:10 -313.327957 0.401861 BFGS: 57 18:49:10 -313.339306 0.287452 BFGS: 58 18:49:11 -313.352644 0.358141 BFGS: 59 18:49:11 -313.361290 0.399373 BFGS: 60 18:49:11 -313.374282 0.312596 BFGS: 61 18:49:11 -313.383010 0.344268 BFGS: 62 18:49:11 -313.393672 0.336120 BFGS: 63 18:49:11 -313.405986 0.272671 BFGS: 64 18:49:12 -313.417661 0.269857 BFGS: 65 18:49:12 -313.435372 0.291165 BFGS: 66 18:49:12 -313.449683 0.358177 BFGS: 67 18:49:12 -313.463508 0.208533 BFGS: 68 18:49:12 -313.477539 0.183503 BFGS: 69 18:49:12 -313.488039 0.309426 BFGS: 70 18:49:13 -313.498045 0.350117 BFGS: 71 18:49:13 -313.511722 0.277399 BFGS: 72 18:49:13 -313.521281 0.259943 BFGS: 73 18:49:13 -313.531154 0.262766 BFGS: 74 18:49:13 -313.540144 0.264000 BFGS: 75 18:49:14 -313.548753 0.362057 BFGS: 76 18:49:14 -313.556060 0.299114 BFGS: 77 18:49:14 -313.561036 0.185284 BFGS: 78 18:49:14 -313.567119 0.131218 BFGS: 79 18:49:15 -313.571553 0.180635 BFGS: 80 18:49:15 -313.575590 0.265386 BFGS: 81 18:49:15 -313.580161 0.105355 BFGS: 82 18:49:15 -313.582716 0.104385 BFGS: 83 18:49:15 -313.587235 0.110792 BFGS: 84 18:49:16 -313.589767 0.108459 BFGS: 85 18:49:16 -313.591920 0.081974 BFGS: 86 18:49:16 -313.594135 0.097926 BFGS: 87 18:49:16 -313.595966 0.087402 BFGS: 88 18:49:16 -313.599429 0.109263 BFGS: 89 18:49:16 -313.602214 0.120408 BFGS: 90 18:49:17 -313.607302 0.117093 BFGS: 91 18:49:17 -313.612147 0.118766 BFGS: 92 18:49:17 -313.616266 0.100031 BFGS: 93 18:49:17 -313.620314 0.107584 BFGS: 94 18:49:18 -313.623390 0.122069 BFGS: 95 18:49:18 -313.627622 0.163291 BFGS: 96 18:49:18 -313.631156 0.120280 BFGS: 97 18:49:18 -313.635004 0.107048 BFGS: 98 18:49:18 -313.640435 0.117153 BFGS: 99 18:49:19 -313.643177 0.123297 BFGS: 100 18:49:19 -313.646177 0.087726 BFGS: 101 18:49:19 -313.649235 0.095422 BFGS: 102 18:49:19 -313.651022 0.180870 BFGS: 103 18:49:19 -313.652536 0.112999 BFGS: 104 18:49:19 -313.655144 0.081447 BFGS: 105 18:49:20 -313.656335 0.082511 BFGS: 106 18:49:20 -313.658943 0.148947 BFGS: 107 18:49:20 -313.661901 0.296472 BFGS: 108 18:49:20 -313.664234 0.657984 BFGS: 109 18:49:20 -313.667075 0.173300 BFGS: 110 18:49:20 -313.668881 0.159951 BFGS: 111 18:49:21 -313.671592 0.422643 BFGS: 112 18:49:21 -313.673350 0.086375 BFGS: 113 18:49:21 -313.674967 0.091871 BFGS: 114 18:49:21 -313.670636 0.175435 BFGS: 115 18:49:22 -313.676628 0.148122 BFGS: 116 18:49:22 -313.677345 0.071171 BFGS: 117 18:49:22 -313.678810 0.132810 BFGS: 118 18:49:22 -313.679364 0.131087 BFGS: 119 18:49:23 -313.680280 0.081241 BFGS: 120 18:49:23 -313.680740 0.039651 BFGS: 121 18:49:23 -313.681190 0.054580 BFGS: 122 18:49:23 -313.681539 0.084239 BFGS: 123 18:49:23 -313.681792 0.087296 BFGS: 124 18:49:23 -313.681999 0.074895 BFGS: 125 18:49:24 -313.682222 0.041673 BFGS: 126 18:49:24 -313.682468 0.048090 BFGS: 127 18:49:25 -313.682742 0.079472 BFGS: 128 18:49:25 -313.683097 0.077043 BFGS: 129 18:49:25 -313.683379 0.045857 BFGS: 130 18:49:25 -313.683553 0.019514 BFGS: 131 18:49:26 -313.683658 0.026972 BFGS: 132 18:49:26 -313.683724 0.039478 BFGS: 133 18:49:26 -313.683785 0.033137 BFGS: 134 18:49:27 -313.683856 0.014088 BFGS: 135 18:49:27 -313.683924 0.016937 BFGS: 136 18:49:27 -313.683993 0.021235 BFGS: 137 18:49:28 -313.684054 0.015796 BFGS: 138 18:49:28 -313.684101 0.013366 BFGS: 139 18:49:28 -313.684121 0.012710 BFGS: 140 18:49:29 -313.684128 0.016826 BFGS: 141 18:49:29 -313.684132 0.013213 BFGS: 142 18:49:29 -313.684155 0.008567 BFGS: 143 18:49:29 -313.684198 0.013023 BFGS: 144 18:49:29 -313.684270 0.023852 BFGS: 145 18:49:29 -313.684348 0.025240 BFGS: 146 18:49:29 -313.684410 0.016931 BFGS: 147 18:49:30 -313.684437 0.013571 BFGS: 148 18:49:30 -313.684445 0.020843 BFGS: 149 18:49:30 -313.684445 0.031169 BFGS: 150 18:49:30 -313.684458 0.031504 BFGS: 151 18:49:30 -313.684493 0.018791 BFGS: 152 18:49:30 -313.684546 0.008073 BFGS: 153 18:49:31 -313.684596 0.010440 BFGS: 154 18:49:31 -313.684649 0.017255 BFGS: 155 18:49:31 -313.684694 0.018332 BFGS: 156 18:49:31 -313.684715 0.013024 BFGS: 157 18:49:31 -313.684708 0.009571 BFGS: 158 18:49:31 -313.684693 0.010036 BFGS: 159 18:49:32 -313.684692 0.010196 BFGS: 160 18:49:32 -313.684721 0.010201 BFGS: 161 18:49:32 -313.684783 0.009221 BFGS: 162 18:49:32 -313.684865 0.008565 BFGS: 163 18:49:32 -313.684939 0.008525 BFGS: 164 18:49:33 -313.684989 0.007874 BFGS: 165 18:49:33 -313.685008 0.006875 BFGS: 166 18:49:34 -313.684996 0.004773 BFGS: 167 18:49:34 -313.684976 0.003483 BFGS: 168 18:49:34 -313.684969 0.002800 BFGS: 169 18:49:34 -313.684971 0.002856 BFGS: 170 18:49:34 -313.684979 0.002609 BFGS: 171 18:49:35 -313.684986 0.002675 BFGS: 172 18:49:35 -313.684989 0.002128 BFGS: 173 18:49:35 -313.684987 0.001356 BFGS: 174 18:49:35 -313.684984 0.001886 BFGS: 175 18:49:35 -313.684983 0.002015 BFGS: 176 18:49:36 -313.684986 0.001648 BFGS: 177 18:49:36 -313.684992 0.001234 BFGS: 178 18:49:36 -313.685000 0.001238 BFGS: 179 18:49:36 -313.685007 0.001277 BFGS: 180 18:49:37 -313.685012 0.001313 BFGS: 181 18:49:37 -313.685014 0.001350 BFGS: 182 18:49:37 -313.685011 0.001321 BFGS: 183 18:49:37 -313.685006 0.001386 BFGS: 184 18:49:37 -313.685002 0.001390 BFGS: 185 18:49:38 -313.684999 0.001082 BFGS: 186 18:49:38 -313.684999 0.001685 BFGS: 187 18:49:38 -313.685000 0.001560 BFGS: 188 18:49:38 -313.685001 0.000771 BFGS: 189 18:49:38 -313.685001 0.000696 BFGS: 190 18:49:38 -313.684999 0.001097 BFGS: 191 18:49:39 -313.684996 0.001504 BFGS: 192 18:49:39 -313.684993 0.001245 BFGS: 193 18:49:39 -313.684991 0.000674 BFGS: 194 18:49:39 -313.684991 0.000773 BFGS: 195 18:49:40 -313.684993 0.001136 BFGS: 196 18:49:40 -313.684994 0.001084 BFGS: 197 18:49:40 -313.684995 0.000599 BFGS: 198 18:49:40 -313.684995 0.000472 BFGS: 199 18:49:40 -313.684994 0.000444 BFGS: 200 18:49:40 -313.684993 0.000738 BFGS: 201 18:49:40 -313.684991 0.000788 BFGS: 202 18:49:41 -313.684989 0.000501 BFGS: 203 18:49:41 -313.684989 0.000366 BFGS: 204 18:49:41 -313.684989 0.000462 BFGS: 205 18:49:41 -313.684990 0.000818 BFGS: 206 18:49:42 -313.684990 0.001066 BFGS: 207 18:49:42 -313.684990 0.000956 BFGS: 208 18:49:42 -313.684989 0.000501 BFGS: 209 18:49:42 -313.684988 0.000406 BFGS: 210 18:49:42 -313.684987 0.000698 BFGS: 211 18:49:42 -313.684987 0.001121 BFGS: 212 18:49:43 -313.684986 0.001355 BFGS: 213 18:49:43 -313.684988 0.001210 BFGS: 214 18:49:43 -313.684990 0.000581 BFGS: 215 18:49:43 -313.684991 0.000531 BFGS: 216 18:49:43 -313.684992 0.000654 BFGS: 217 18:49:43 -313.684992 0.000612 BFGS: 218 18:49:44 -313.684992 0.000402 BFGS: 219 18:49:44 -313.684991 0.000178 BFGS: 220 18:49:44 -313.684991 0.000157 BFGS: 221 18:49:44 -313.684990 0.000244 BFGS: 222 18:49:45 -313.684990 0.000369 BFGS: 223 18:49:45 -313.684990 0.000354 BFGS: 224 18:49:45 -313.684990 0.000224 BFGS: 225 18:49:45 -313.684990 0.000177 BFGS: 226 18:49:45 -313.684990 0.000138 BFGS: 227 18:49:46 -313.684990 0.000128 BFGS: 228 18:49:46 -313.684989 0.000089 BFGS: 229 18:49:46 -313.684989 0.000078 BFGS: 230 18:49:47 -313.684989 0.000081 BFGS: 231 18:49:47 -313.684989 0.000098 BFGS: 232 18:49:47 -313.684989 0.000108 BFGS: 233 18:49:48 -313.684989 0.000102 BFGS: 234 18:49:48 -313.684989 0.000084 BFGS: 235 18:49:48 -313.684989 0.000069 BFGS: 236 18:49:48 -313.684989 0.000066 BFGS: 237 18:49:49 -313.684989 0.000075 BFGS: 238 18:49:49 -313.684989 0.000063 BFGS: 239 18:49:49 -313.684989 0.000044 BFGS: 240 18:49:49 -313.684989 0.000049 BFGS: 241 18:49:50 -313.684989 0.000073 BFGS: 242 18:49:50 -313.684989 0.000100 BFGS: 243 18:49:50 -313.684989 0.000109 BFGS: 244 18:49:50 -313.684990 0.000079 BFGS: 245 18:49:51 -313.684990 0.000052 BFGS: 246 18:49:51 -313.684990 0.000054 BFGS: 247 18:49:51 -313.684990 0.000073 BFGS: 248 18:49:52 -313.684990 0.000094 BFGS: 249 18:49:52 -313.684990 0.000074 BFGS: 250 18:49:53 -313.684990 0.000036 BFGS: 251 18:49:53 -313.684990 0.000033 BFGS: 252 18:49:53 -313.684990 0.000042 BFGS: 253 18:49:53 -313.684990 0.000067 BFGS: 254 18:49:54 -313.684990 0.000067 BFGS: 255 18:49:54 -313.684990 0.000036 BFGS: 256 18:49:54 -313.684990 0.000023 BFGS: 257 18:49:55 -313.684990 0.000024 BFGS: 258 18:49:55 -313.684990 0.000024 BFGS: 259 18:49:55 -313.684990 0.000024 BFGS: 260 18:49:56 -313.684990 0.000024 BFGS: 261 18:49:56 -313.684990 0.000024 BFGS: 262 18:49:56 -313.684990 0.000024 BFGS: 263 18:49:57 -313.684990 0.000025 BFGS: 264 18:49:57 -313.684990 0.000025 BFGS: 265 18:49:57 -313.684990 0.000026 BFGS: 266 18:49:58 -313.684990 0.000028 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2014 18:54:49 -313.684990 0.000011 BFGS: 2015 18:54:49 -313.684990 0.000011 BFGS: 2016 18:54:49 -313.684990 0.000011 BFGS: 2017 18:54:50 -313.684990 0.000011 BFGS: 2018 18:54:50 -313.684990 0.000011 BFGS: 2019 18:54:50 -313.684990 0.000011 BFGS: 2020 18:54:50 -313.684990 0.000011 BFGS: 2021 18:54:50 -313.684990 0.000011 BFGS: 2022 18:54:50 -313.684990 0.000011 BFGS: 2023 18:54:51 -313.684990 0.000011 BFGS: 2024 18:54:51 -313.684990 0.000011 BFGS: 2025 18:54:51 -313.684990 0.000011 BFGS: 2026 18:54:51 -313.684990 0.000011 BFGS: 2027 18:54:51 -313.684990 0.000011 BFGS: 2028 18:54:51 -313.684990 0.000011 BFGS: 2029 18:54:51 -313.684990 0.000011 BFGS: 2030 18:54:51 -313.684990 0.000011 BFGS: 2031 18:54:52 -313.684990 0.000011 BFGS: 2032 18:54:52 -313.684990 0.000011 BFGS: 2033 18:54:52 -313.684990 0.000011 BFGS: 2034 18:54:52 -313.684990 0.000011 BFGS: 2035 18:54:52 -313.684990 0.000011 BFGS: 2036 18:54:52 -313.684990 0.000011 BFGS: 2037 18:54:53 -313.684990 0.000011 BFGS: 2038 18:54:53 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-313.684990 0.000009 BFGS: 9850 19:16:33 -313.684990 0.000009 BFGS: 9851 19:16:33 -313.684990 0.000009 BFGS: 9852 19:16:33 -313.684990 0.000009 BFGS: 9853 19:16:33 -313.684990 0.000009 BFGS: 9854 19:16:33 -313.684990 0.000009 BFGS: 9855 19:16:33 -313.684990 0.000009 BFGS: 9856 19:16:33 -313.684990 0.000009 BFGS: 9857 19:16:33 -313.684990 0.000009 BFGS: 9858 19:16:33 -313.684990 0.000009 BFGS: 9859 19:16:33 -313.684990 0.000009 BFGS: 9860 19:16:33 -313.684990 0.000009 BFGS: 9861 19:16:33 -313.684990 0.000009 BFGS: 9862 19:16:34 -313.684990 0.000009 BFGS: 9863 19:16:34 -313.684990 0.000009 BFGS: 9864 19:16:34 -313.684990 0.000009 BFGS: 9865 19:16:34 -313.684990 0.000009 BFGS: 9866 19:16:34 -313.684990 0.000009 BFGS: 9867 19:16:34 -313.684990 0.000009 BFGS: 9868 19:16:34 -313.684990 0.000009 BFGS: 9869 19:16:34 -313.684990 0.000009 BFGS: 9870 19:16:34 -313.684990 0.000009 BFGS: 9871 19:16:34 -313.684990 0.000009 BFGS: 9872 19:16:34 -313.684990 0.000009 BFGS: 9873 19:16:34 -313.684990 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9898 19:16:37 -313.684990 0.000009 BFGS: 9899 19:16:37 -313.684990 0.000009 BFGS: 9900 19:16:37 -313.684990 0.000009 BFGS: 9901 19:16:37 -313.684990 0.000009 BFGS: 9902 19:16:37 -313.684990 0.000009 BFGS: 9903 19:16:37 -313.684990 0.000009 BFGS: 9904 19:16:37 -313.684990 0.000009 BFGS: 9905 19:16:37 -313.684990 0.000009 BFGS: 9906 19:16:37 -313.684990 0.000009 BFGS: 9907 19:16:38 -313.684990 0.000009 BFGS: 9908 19:16:38 -313.684990 0.000009 BFGS: 9909 19:16:38 -313.684990 0.000009 BFGS: 9910 19:16:38 -313.684990 0.000009 BFGS: 9911 19:16:38 -313.684990 0.000009 BFGS: 9912 19:16:38 -313.684990 0.000009 BFGS: 9913 19:16:38 -313.684990 0.000009 BFGS: 9914 19:16:38 -313.684990 0.000009 BFGS: 9915 19:16:38 -313.684990 0.000009 BFGS: 9916 19:16:38 -313.684990 0.000009 BFGS: 9917 19:16:38 -313.684990 0.000009 BFGS: 9918 19:16:38 -313.684990 0.000009 BFGS: 9919 19:16:38 -313.684990 0.000009 BFGS: 9920 19:16:39 -313.684990 0.000009 BFGS: 9921 19:16:39 -313.684990 0.000009 BFGS: 9922 19:16:39 -313.684990 0.000009 BFGS: 9923 19:16:39 -313.684990 0.000009 BFGS: 9924 19:16:40 -313.684990 0.000009 BFGS: 9925 19:16:40 -313.684990 0.000009 BFGS: 9926 19:16:40 -313.684990 0.000009 BFGS: 9927 19:16:40 -313.684990 0.000009 BFGS: 9928 19:16:40 -313.684990 0.000009 BFGS: 9929 19:16:40 -313.684990 0.000009 BFGS: 9930 19:16:41 -313.684990 0.000009 BFGS: 9931 19:16:41 -313.684990 0.000009 BFGS: 9932 19:16:41 -313.684990 0.000009 BFGS: 9933 19:16:41 -313.684990 0.000009 BFGS: 9934 19:16:42 -313.684990 0.000009 BFGS: 9935 19:16:42 -313.684990 0.000009 BFGS: 9936 19:16:42 -313.684990 0.000009 BFGS: 9937 19:16:42 -313.684990 0.000009 BFGS: 9938 19:16:42 -313.684990 0.000009 BFGS: 9939 19:16:43 -313.684990 0.000009 BFGS: 9940 19:16:43 -313.684990 0.000009 BFGS: 9941 19:16:43 -313.684990 0.000009 BFGS: 9942 19:16:44 -313.684990 0.000009 BFGS: 9943 19:16:44 -313.684990 0.000009 BFGS: 9944 19:16:44 -313.684990 0.000009 BFGS: 9945 19:16:44 -313.684990 0.000009 BFGS: 9946 19:16:45 -313.684990 0.000009 BFGS: 9947 19:16:45 -313.684990 0.000009 BFGS: 9948 19:16:45 -313.684990 0.000009 BFGS: 9949 19:16:45 -313.684990 0.000009 BFGS: 9950 19:16:45 -313.684990 0.000009 BFGS: 9951 19:16:45 -313.684990 0.000009 BFGS: 9952 19:16:46 -313.684990 0.000009 BFGS: 9953 19:16:46 -313.684990 0.000009 BFGS: 9954 19:16:46 -313.684990 0.000009 BFGS: 9955 19:16:46 -313.684990 0.000009 BFGS: 9956 19:16:46 -313.684990 0.000009 BFGS: 9957 19:16:46 -313.684990 0.000009 BFGS: 9958 19:16:47 -313.684990 0.000009 BFGS: 9959 19:16:47 -313.684990 0.000009 BFGS: 9960 19:16:47 -313.684990 0.000009 BFGS: 9961 19:16:47 -313.684990 0.000009 BFGS: 9962 19:16:48 -313.684990 0.000009 BFGS: 9963 19:16:48 -313.684990 0.000009 BFGS: 9964 19:16:48 -313.684990 0.000009 BFGS: 9965 19:16:49 -313.684990 0.000009 BFGS: 9966 19:16:49 -313.684990 0.000009 BFGS: 9967 19:16:49 -313.684990 0.000009 BFGS: 9968 19:16:50 -313.684990 0.000009 BFGS: 9969 19:16:50 -313.684990 0.000009 BFGS: 9970 19:16:50 -313.684990 0.000009 BFGS: 9971 19:16:50 -313.684990 0.000009 BFGS: 9972 19:16:51 -313.684990 0.000009 BFGS: 9973 19:16:51 -313.684990 0.000009 BFGS: 9974 19:16:51 -313.684990 0.000009 BFGS: 9975 19:16:51 -313.684990 0.000009 BFGS: 9976 19:16:51 -313.684990 0.000009 BFGS: 9977 19:16:52 -313.684990 0.000009 BFGS: 9978 19:16:52 -313.684990 0.000009 BFGS: 9979 19:16:52 -313.684990 0.000009 BFGS: 9980 19:16:52 -313.684990 0.000009 BFGS: 9981 19:16:53 -313.684990 0.000009 BFGS: 9982 19:16:53 -313.684990 0.000009 BFGS: 9983 19:16:53 -313.684990 0.000009 BFGS: 9984 19:16:53 -313.684990 0.000009 BFGS: 9985 19:16:54 -313.684990 0.000009 BFGS: 9986 19:16:54 -313.684990 0.000009 BFGS: 9987 19:16:54 -313.684990 0.000009 BFGS: 9988 19:16:54 -313.684990 0.000009 BFGS: 9989 19:16:54 -313.684990 0.000009 BFGS: 9990 19:16:54 -313.684990 0.000009 BFGS: 9991 19:16:54 -313.684990 0.000009 BFGS: 9992 19:16:55 -313.684990 0.000009 BFGS: 9993 19:16:55 -313.684990 0.000009 BFGS: 9994 19:16:55 -313.684990 0.000009 BFGS: 9995 19:16:55 -313.684990 0.000009 BFGS: 9996 19:16:55 -313.684990 0.000009 BFGS: 9997 19:16:55 -313.684990 0.000009 BFGS: 9998 19:16:56 -313.684990 0.000009 BFGS: 9999 19:16:56 -313.684990 0.000009 BFGS: 10000 19:16:56 -313.684990 0.000009 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.9580097050660974e-06 eV/Angstrom Maximum stress component: 1.3725036249481294e-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 = [[0.26333346 0.39844062 0.70093889] [0.73666654 0.60155938 0.29906111] [0.53500561 0.84582158 0.05439339] [0.46499439 0.15417842 0.94560661] [0.31459728 0.69845997 0.96801665] [0.68540272 0.30154003 0.03198335] [0.11606468 0.53355209 0.84089922] [0.88393532 0.46644791 0.15910078] [0.43740901 0.77359536 0.69143462] [0.56259099 0.22640464 0.30856538] [0.37963451 0.9843148 0.66134672] [0.62036549 0.0156852 0.33865328] [0.41312914 0.85293472 0.35693732] [0.58687086 0.14706528 0.64306268] [0.98011832 0.6372417 0.45096938] [0.01988168 0.3627583 0.54903062] [0.14016556 0.64790363 0.19350862] [0.85983444 0.35209637 0.80649138] [0.19184841 0.5567691 0.50789625] [0.80815159 0.4432309 0.49210375] [0.20841271 0.78713349 0.52238444] [0.79158729 0.21286651 0.47761556] [0.47869455 0.37873379 0.09308383] [0.52130545 0.62126621 0.90691617] [0.27976744 0.48774629 0.10860908] [0.72023256 0.51225371 0.89139092] [0.36283538 0.20886103 0.62113661] [0.63716462 0.79113897 0.37886339] [0.510978 0.42798817 0.66478388] [0.489022 0.57201183 0.33521612] [0.34097793 0.36048171 0.37077182] [0.65902207 0.63951829 0.62922818] [0.36924081 0.34874967 0.59186986] [0.63075919 0.65125033 0.40813014] [0.39911801 0.44919703 0.22539254] [0.60088199 0.55080297 0.77460746] [0.12865059 0.65813578 0.41701058] [0.87134941 0.34186422 0.58298942] [0.35964237 0.84854434 0.55721054] [0.64035763 0.15145566 0.44278946] [0.14397239 0.46148311 0.64927645] [0.85602761 0.53851689 0.35072355] [0.21214616 0.59137218 0.03157734] [0.78785384 0.40862782 0.96842266] [0.45426166 0.73569664 0.90245301] [0.54573834 0.26430336 0.09754699] [0.55074205 0.87541717 0.28195316] [0.44925795 0.12458283 0.71804684]] cellpar = Cell([[10.701859225140803, 0.26272015369014384, -0.00189398260452364], [-2.520987201503668, 11.063433974488513, -0.012296335730638791], [-0.7658215587402808, -0.8681925032436956, 7.086271083280677]]) forces = [[-1.01725469e-06 -4.51262098e-06 1.38028466e-06] [ 1.01725469e-06 4.51262098e-06 -1.38028466e-06] [ 5.01631387e-06 1.27163158e-06 -2.89749441e-06] [-5.01631387e-06 -1.27163158e-06 2.89749441e-06] [ 3.02411818e-06 -7.83453612e-08 8.59073016e-07] [-3.02411818e-06 7.83453612e-08 -8.59073016e-07] [-2.95387032e-06 1.61524846e-06 1.00335720e-06] [ 2.95387032e-06 -1.61524846e-06 -1.00335720e-06] [-2.61183290e-06 2.81765757e-07 4.39864833e-06] [ 2.61183290e-06 -2.81765757e-07 -4.39864833e-06] [ 2.99580844e-06 -1.00202820e-06 3.88134750e-07] [-2.99580844e-06 1.00202820e-06 -3.88134750e-07] [-1.13870516e-06 6.44284810e-08 2.32622472e-07] [ 1.13870516e-06 -6.44284810e-08 -2.32622472e-07] [-4.72153523e-06 4.78240637e-06 6.95800971e-06] [ 4.72153523e-06 -4.78240637e-06 -6.95800971e-06] [-3.17883324e-06 7.48467637e-07 -1.83442960e-06] [ 3.17883324e-06 -7.48467637e-07 1.83442960e-06] [-2.95051712e-06 -1.56835979e-06 2.28639815e-06] [ 2.95051712e-06 1.56835979e-06 -2.28639815e-06] [-4.23269223e-06 1.79316329e-06 -1.71380097e-06] [ 4.23269223e-06 -1.79316329e-06 1.71380097e-06] [ 1.34465800e-07 1.99053803e-06 -1.05362545e-06] [-1.34465800e-07 -1.99053803e-06 1.05362545e-06] [ 2.57837221e-08 -1.53308169e-07 1.06642909e-06] [-2.57837221e-08 1.53308169e-07 -1.06642909e-06] [ 1.63982893e-06 -8.74248710e-07 -1.50024603e-06] [-1.63982893e-06 8.74248710e-07 1.50024603e-06] [-2.37691882e-07 1.33520785e-06 -1.15006217e-06] [ 2.37691882e-07 -1.33520785e-06 1.15006217e-06] [-9.40062030e-07 -4.04418205e-06 -1.63052361e-06] [ 9.40062030e-07 4.04418205e-06 1.63052361e-06] [-3.63973043e-07 7.07471605e-07 1.31391002e-06] [ 3.63973043e-07 -7.07471605e-07 -1.31391002e-06] [ 2.82164997e-07 -2.55305666e-06 -1.25636447e-06] [-2.82164997e-07 2.55305666e-06 1.25636447e-06] [-2.20993941e-06 -5.27601253e-06 6.55058975e-06] [ 2.20993941e-06 5.27601253e-06 -6.55058975e-06] [-1.01619835e-06 -5.34176854e-06 2.83497265e-07] [ 1.01619835e-06 5.34176854e-06 -2.83497265e-07] [-3.60287981e-06 -3.73574655e-07 1.30941802e-07] [ 3.60287981e-06 3.73574655e-07 -1.30941802e-07] [ 3.34684958e-06 -3.52864549e-07 -3.99628355e-06] [-3.34684958e-06 3.52864549e-07 3.99628355e-06] [ 2.09060540e-06 -4.82578309e-07 3.29477076e-06] [-2.09060540e-06 4.82578309e-07 -3.29477076e-06] [-2.14344890e-06 -2.05666215e-06 -2.13943292e-06] [ 2.14344890e-06 2.05666215e-06 2.13943292e-06]] stress = [-1.37250362e-07 -9.61225151e-08 -1.24329584e-08 4.19446157e-08 -1.09829644e-07 -6.88880540e-08] energy per atom = -6.4390973325820235 =============================================== ==== 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 19:16:58 -272.836413 73.389117 BFGS: 1 19:16:58 -286.095235 52.515740 BFGS: 2 19:16:59 -291.786193 17.921273 BFGS: 3 19:16:59 -291.764780 6.275876 BFGS: 4 19:16:59 -293.252840 7.607368 BFGS: 5 19:16:59 -291.988077 57.080345 BFGS: 6 19:17:00 -289.185364 82.342153 BFGS: 7 19:17:00 -289.886301 84.919988 BFGS: 8 19:17:00 -286.395912 92.637153 BFGS: 9 19:17:00 -289.812835 37.255811 BFGS: 10 19:17:00 -293.306871 6.253624 BFGS: 11 19:17:00 -295.341586 5.013949 BFGS: 12 19:17:00 -296.251019 7.215471 BFGS: 13 19:17:00 -296.273454 50.914715 BFGS: 14 19:17:00 -296.952686 37.700014 BFGS: 15 19:17:00 -298.040832 15.415883 BFGS: 16 19:17:00 -296.801161 61.354296 BFGS: 17 19:17:00 -297.824635 43.380022 BFGS: 18 19:17:00 -295.919472 21.146456 BFGS: 19 19:17:00 -296.802874 7.207786 BFGS: 20 19:17:00 -298.628633 15.233820 BFGS: 21 19:17:00 -297.618169 20.416657 BFGS: 22 19:17:01 -298.396311 56.081507 BFGS: 23 19:17:01 -299.710433 8.189112 BFGS: 24 19:17:01 -300.031818 10.374480 BFGS: 25 19:17:01 -300.298728 5.059408 BFGS: 26 19:17:01 -300.511912 5.070111 BFGS: 27 19:17:01 -299.277963 45.803919 BFGS: 28 19:17:01 -300.935986 7.801227 BFGS: 29 19:17:01 -300.489864 12.343440 BFGS: 30 19:17:01 -301.166394 4.008033 BFGS: 31 19:17:01 -301.179632 10.167957 BFGS: 32 19:17:01 -301.436142 3.560151 BFGS: 33 19:17:01 -301.532843 8.413787 BFGS: 34 19:17:01 -301.714651 4.774357 BFGS: 35 19:17:01 -301.862936 5.364142 BFGS: 36 19:17:01 -301.933573 5.729650 BFGS: 37 19:17:01 -302.005556 3.073079 BFGS: 38 19:17:01 -302.041620 3.007183 BFGS: 39 19:17:01 -302.073294 2.455906 BFGS: 40 19:17:01 -302.097716 2.862143 BFGS: 41 19:17:02 -302.121891 4.119161 BFGS: 42 19:17:02 -302.142851 3.395232 BFGS: 43 19:17:02 -302.167258 2.568323 BFGS: 44 19:17:02 -302.186865 2.697421 BFGS: 45 19:17:02 -302.198297 1.826888 BFGS: 46 19:17:02 -302.207071 2.159229 BFGS: 47 19:17:02 -302.213845 1.810261 BFGS: 48 19:17:02 -302.219463 0.856786 BFGS: 49 19:17:03 -302.222691 0.377019 BFGS: 50 19:17:03 -302.224237 0.366108 BFGS: 51 19:17:03 -302.225534 0.314112 BFGS: 52 19:17:03 -302.226406 0.248375 BFGS: 53 19:17:03 -302.227296 0.238207 BFGS: 54 19:17:03 -302.227874 0.223787 BFGS: 55 19:17:03 -302.228270 0.195827 BFGS: 56 19:17:03 -302.228635 0.241894 BFGS: 57 19:17:03 -302.228974 0.219343 BFGS: 58 19:17:03 -302.229326 0.168899 BFGS: 59 19:17:03 -302.219817 0.833633 BFGS: 60 19:17:04 -302.230053 0.219603 BFGS: 61 19:17:04 -302.230416 0.166067 BFGS: 62 19:17:04 -302.232204 0.117741 BFGS: 63 19:17:04 -302.232611 0.120131 BFGS: 64 19:17:04 -302.233585 0.109058 BFGS: 65 19:17:04 -302.234079 0.114847 BFGS: 66 19:17:04 -302.234683 0.104478 BFGS: 67 19:17:04 -302.235135 0.120025 BFGS: 68 19:17:04 -302.235598 0.142570 BFGS: 69 19:17:05 -302.236021 0.121645 BFGS: 70 19:17:05 -302.236426 0.089418 BFGS: 71 19:17:05 -302.236784 0.110508 BFGS: 72 19:17:05 -302.237115 0.115975 BFGS: 73 19:17:05 -302.237438 0.134689 BFGS: 74 19:17:05 -302.237781 0.110277 BFGS: 75 19:17:05 -302.238156 0.091522 BFGS: 76 19:17:05 -302.238510 0.074029 BFGS: 77 19:17:05 -302.238797 0.057543 BFGS: 78 19:17:06 -302.238999 0.069421 BFGS: 79 19:17:06 -302.239148 0.075624 BFGS: 80 19:17:06 -302.239299 0.101923 BFGS: 81 19:17:06 -302.239527 0.111221 BFGS: 82 19:17:06 -302.239913 0.149267 BFGS: 83 19:17:06 -302.240566 0.167335 BFGS: 84 19:17:06 -302.241542 0.245396 BFGS: 85 19:17:06 -302.242821 0.207789 BFGS: 86 19:17:06 -302.244125 0.225493 BFGS: 87 19:17:06 -302.245185 0.166365 BFGS: 88 19:17:06 -302.245854 0.140760 BFGS: 89 19:17:07 -302.246393 0.218651 BFGS: 90 19:17:07 -302.246954 0.172984 BFGS: 91 19:17:07 -302.247677 0.162008 BFGS: 92 19:17:07 -302.248522 0.134352 BFGS: 93 19:17:07 -302.249480 0.189655 BFGS: 94 19:17:07 -302.250390 0.275421 BFGS: 95 19:17:07 -302.251272 0.304716 BFGS: 96 19:17:07 -302.251897 0.140882 BFGS: 97 19:17:07 -302.252499 0.262929 BFGS: 98 19:17:07 -302.252846 0.116805 BFGS: 99 19:17:07 -302.253071 0.083885 BFGS: 100 19:17:08 -302.253299 0.183390 BFGS: 101 19:17:08 -302.253710 0.216699 BFGS: 102 19:17:08 -302.254066 0.148744 BFGS: 103 19:17:08 -302.254351 0.081489 BFGS: 104 19:17:08 -302.254547 0.111113 BFGS: 105 19:17:08 -302.254696 0.146639 BFGS: 106 19:17:08 -302.254871 0.109023 BFGS: 107 19:17:08 -302.255106 0.081243 BFGS: 108 19:17:08 -302.255445 0.085045 BFGS: 109 19:17:08 -302.255780 0.097593 BFGS: 110 19:17:08 -302.256060 0.122606 BFGS: 111 19:17:08 -302.256216 0.067446 BFGS: 112 19:17:08 -302.256402 0.124194 BFGS: 113 19:17:08 -302.256639 0.242697 BFGS: 114 19:17:08 -302.257007 0.267959 BFGS: 115 19:17:08 -302.257382 0.227595 BFGS: 116 19:17:09 -302.257739 0.101894 BFGS: 117 19:17:09 -302.258059 0.081160 BFGS: 118 19:17:09 -302.258489 0.316127 BFGS: 119 19:17:09 -302.258945 0.249269 BFGS: 120 19:17:09 -302.259415 0.347779 BFGS: 121 19:17:09 -302.259714 0.241645 BFGS: 122 19:17:09 -302.260097 0.292724 BFGS: 123 19:17:10 -302.260481 0.349913 BFGS: 124 19:17:10 -302.261169 0.300187 BFGS: 125 19:17:10 -302.261743 0.267015 BFGS: 126 19:17:10 -302.262845 0.234361 BFGS: 127 19:17:11 -302.263608 0.354466 BFGS: 128 19:17:11 -302.264761 0.418335 BFGS: 129 19:17:11 -302.265261 0.365189 BFGS: 130 19:17:11 -302.265634 0.286117 BFGS: 131 19:17:12 -302.266216 0.436213 BFGS: 132 19:17:12 -302.266567 0.369426 BFGS: 133 19:17:12 -302.267235 0.249016 BFGS: 134 19:17:12 -302.267894 0.157781 BFGS: 135 19:17:12 -302.268217 0.143699 BFGS: 136 19:17:13 -302.268653 0.134783 BFGS: 137 19:17:13 -302.269003 0.253763 BFGS: 138 19:17:13 -302.269220 0.180917 BFGS: 139 19:17:13 -302.269610 0.210888 BFGS: 140 19:17:13 -302.270393 0.236987 BFGS: 141 19:17:13 -302.271013 0.376592 BFGS: 142 19:17:14 -302.271756 0.310957 BFGS: 143 19:17:14 -302.272243 0.194756 BFGS: 144 19:17:14 -302.272369 0.206710 BFGS: 145 19:17:14 -302.272742 0.201992 BFGS: 146 19:17:14 -302.273111 0.256275 BFGS: 147 19:17:14 -302.273408 0.212004 BFGS: 148 19:17:14 -302.273669 0.182959 BFGS: 149 19:17:15 -302.273973 0.180500 BFGS: 150 19:17:15 -302.274194 0.126021 BFGS: 151 19:17:15 -302.274342 0.108398 BFGS: 152 19:17:15 -302.274534 0.117548 BFGS: 153 19:17:16 -302.274672 0.086711 BFGS: 154 19:17:16 -302.274816 0.131433 BFGS: 155 19:17:16 -302.274834 0.080045 BFGS: 156 19:17:17 -302.274887 0.083591 BFGS: 157 19:17:17 -302.274955 0.083449 BFGS: 158 19:17:17 -302.275025 0.083931 BFGS: 159 19:17:17 -302.275124 0.064848 BFGS: 160 19:17:17 -302.275216 0.053386 BFGS: 161 19:17:17 -302.275313 0.063581 BFGS: 162 19:17:18 -302.275406 0.052840 BFGS: 163 19:17:18 -302.275513 0.077291 BFGS: 164 19:17:18 -302.275601 0.087701 BFGS: 165 19:17:18 -302.275718 0.082842 BFGS: 166 19:17:18 -302.275824 0.116124 BFGS: 167 19:17:19 -302.276018 0.106889 BFGS: 168 19:17:19 -302.276140 0.189390 BFGS: 169 19:17:19 -302.276426 0.149269 BFGS: 170 19:17:19 -302.276610 0.152456 BFGS: 171 19:17:20 -302.276915 0.130695 BFGS: 172 19:17:20 -302.277208 0.293354 BFGS: 173 19:17:20 -302.277420 0.195277 BFGS: 174 19:17:20 -302.277706 0.229222 BFGS: 175 19:17:20 -302.277810 0.369432 BFGS: 176 19:17:20 -302.278013 0.225248 BFGS: 177 19:17:20 -302.278174 0.210103 BFGS: 178 19:17:20 -302.278336 0.261375 BFGS: 179 19:17:20 -302.278533 0.303273 BFGS: 180 19:17:20 -302.278745 0.215430 BFGS: 181 19:17:20 -302.279043 0.192456 BFGS: 182 19:17:20 -302.279387 0.128599 BFGS: 183 19:17:21 -302.279809 0.096853 BFGS: 184 19:17:21 -302.279985 0.216543 BFGS: 185 19:17:21 -302.280116 0.424945 BFGS: 186 19:17:21 -302.280414 0.153638 BFGS: 187 19:17:21 -302.280554 0.138975 BFGS: 188 19:17:21 -302.280743 0.128650 BFGS: 189 19:17:21 -302.281034 0.108612 BFGS: 190 19:17:22 -302.281171 0.086823 BFGS: 191 19:17:22 -302.281340 0.081579 BFGS: 192 19:17:22 -302.281495 0.202634 BFGS: 193 19:17:22 -302.281476 0.161045 BFGS: 194 19:17:22 -302.281594 0.186245 BFGS: 195 19:17:22 -302.281641 0.141228 BFGS: 196 19:17:22 -302.281756 0.144652 BFGS: 197 19:17:22 -302.281889 0.177017 BFGS: 198 19:17:22 -302.282057 0.097475 BFGS: 199 19:17:22 -302.282188 0.137722 BFGS: 200 19:17:22 -302.282342 0.155758 BFGS: 201 19:17:23 -302.282482 0.125423 BFGS: 202 19:17:23 -302.282683 0.211169 BFGS: 203 19:17:23 -302.282973 0.316394 BFGS: 204 19:17:23 -302.283210 0.267114 BFGS: 205 19:17:23 -302.283562 0.259208 BFGS: 206 19:17:23 -302.283864 0.188778 BFGS: 207 19:17:23 -302.284312 0.234773 BFGS: 208 19:17:23 -302.284716 0.220336 BFGS: 209 19:17:23 -302.285417 0.363894 BFGS: 210 19:17:24 -302.285827 0.281807 BFGS: 211 19:17:24 -302.286706 0.245895 BFGS: 212 19:17:24 -302.287320 0.401263 BFGS: 213 19:17:24 -302.287711 0.200283 BFGS: 214 19:17:24 -302.287995 0.101735 BFGS: 215 19:17:24 -302.288315 0.093694 BFGS: 216 19:17:24 -302.288604 0.081247 BFGS: 217 19:17:24 -302.288935 0.148260 BFGS: 218 19:17:24 -302.289234 0.169572 BFGS: 219 19:17:24 -302.289409 0.121041 BFGS: 220 19:17:24 -302.289528 0.078343 BFGS: 221 19:17:24 -302.289687 0.109749 BFGS: 222 19:17:25 -302.289850 0.125392 BFGS: 223 19:17:25 -302.290145 0.118126 BFGS: 224 19:17:25 -302.290420 0.186910 BFGS: 225 19:17:25 -302.290583 0.148524 BFGS: 226 19:17:25 -302.290735 0.192185 BFGS: 227 19:17:25 -302.290859 0.179406 BFGS: 228 19:17:25 -302.291025 0.200526 BFGS: 229 19:17:25 -302.291180 0.148580 BFGS: 230 19:17:25 -302.291385 0.121055 BFGS: 231 19:17:25 -302.291616 0.111958 BFGS: 232 19:17:26 -302.291972 0.196782 BFGS: 233 19:17:26 -302.292480 0.247157 BFGS: 234 19:17:26 -302.293080 0.319306 BFGS: 235 19:17:26 -302.293715 0.315068 BFGS: 236 19:17:26 -302.294464 0.432763 BFGS: 237 19:17:26 -302.295236 0.515029 BFGS: 238 19:17:26 -302.296098 0.641748 BFGS: 239 19:17:26 -302.296885 0.523656 BFGS: 240 19:17:26 -302.297393 0.515347 BFGS: 241 19:17:26 -302.297837 0.250827 BFGS: 242 19:17:27 -302.298095 0.201307 BFGS: 243 19:17:27 -302.298290 0.216192 BFGS: 244 19:17:27 -302.298447 0.276623 BFGS: 245 19:17:27 -302.298654 0.242058 BFGS: 246 19:17:27 -302.298837 0.261164 BFGS: 247 19:17:27 -302.299062 0.195359 BFGS: 248 19:17:27 -302.299314 0.145802 BFGS: 249 19:17:27 -302.299565 0.139637 BFGS: 250 19:17:27 -302.299959 0.137317 BFGS: 251 19:17:27 -302.300300 0.197414 BFGS: 252 19:17:27 -302.300737 0.153306 BFGS: 253 19:17:27 -302.300970 0.278973 BFGS: 254 19:17:27 -302.301080 0.200223 BFGS: 255 19:17:27 -302.301192 0.196413 BFGS: 256 19:17:27 -302.301335 0.134061 BFGS: 257 19:17:27 -302.301517 0.075533 BFGS: 258 19:17:27 -302.301659 0.147669 BFGS: 259 19:17:28 -302.301772 0.097871 BFGS: 260 19:17:28 -302.301831 0.069696 BFGS: 261 19:17:28 -302.301895 0.065707 BFGS: 262 19:17:28 -302.301910 0.055505 BFGS: 263 19:17:28 -302.301942 0.066522 BFGS: 264 19:17:28 -302.301970 0.087744 BFGS: 265 19:17:28 -302.301997 0.038040 BFGS: 266 19:17:28 -302.302010 0.036139 BFGS: 267 19:17:28 -302.302032 0.058280 BFGS: 268 19:17:28 -302.302052 0.073373 BFGS: 269 19:17:28 -302.302093 0.089114 BFGS: 270 19:17:28 -302.302147 0.097262 BFGS: 271 19:17:29 -302.302234 0.101190 BFGS: 272 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9903 19:29:56 -302.584819 0.000007 BFGS: 9904 19:29:56 -302.584819 0.000007 BFGS: 9905 19:29:56 -302.584819 0.000008 BFGS: 9906 19:29:56 -302.584819 0.000007 BFGS: 9907 19:29:56 -302.584819 0.000007 BFGS: 9908 19:29:56 -302.584819 0.000007 BFGS: 9909 19:29:56 -302.584819 0.000007 BFGS: 9910 19:29:56 -302.584819 0.000007 BFGS: 9911 19:29:56 -302.584819 0.000007 BFGS: 9912 19:29:57 -302.584819 0.000007 BFGS: 9913 19:29:57 -302.584819 0.000007 BFGS: 9914 19:29:57 -302.584819 0.000007 BFGS: 9915 19:29:57 -302.584819 0.000007 BFGS: 9916 19:29:57 -302.584819 0.000007 BFGS: 9917 19:29:57 -302.584819 0.000007 BFGS: 9918 19:29:57 -302.584819 0.000007 BFGS: 9919 19:29:57 -302.584819 0.000007 BFGS: 9920 19:29:57 -302.584819 0.000007 BFGS: 9921 19:29:57 -302.584819 0.000007 BFGS: 9922 19:29:57 -302.584819 0.000007 BFGS: 9923 19:29:57 -302.584819 0.000008 BFGS: 9924 19:29:57 -302.584819 0.000007 BFGS: 9925 19:29:57 -302.584819 0.000007 BFGS: 9926 19:29:57 -302.584819 0.000007 BFGS: 9927 19:29:58 -302.584819 0.000007 BFGS: 9928 19:29:58 -302.584819 0.000007 BFGS: 9929 19:29:58 -302.584819 0.000007 BFGS: 9930 19:29:58 -302.584819 0.000007 BFGS: 9931 19:29:58 -302.584819 0.000007 BFGS: 9932 19:29:58 -302.584819 0.000007 BFGS: 9933 19:29:58 -302.584819 0.000007 BFGS: 9934 19:29:58 -302.584819 0.000007 BFGS: 9935 19:29:58 -302.584819 0.000007 BFGS: 9936 19:29:58 -302.584819 0.000007 BFGS: 9937 19:29:58 -302.584819 0.000007 BFGS: 9938 19:29:59 -302.584819 0.000007 BFGS: 9939 19:29:59 -302.584819 0.000007 BFGS: 9940 19:29:59 -302.584819 0.000007 BFGS: 9941 19:29:59 -302.584819 0.000007 BFGS: 9942 19:29:59 -302.584819 0.000007 BFGS: 9943 19:29:59 -302.584819 0.000007 BFGS: 9944 19:29:59 -302.584819 0.000007 BFGS: 9945 19:29:59 -302.584819 0.000007 BFGS: 9946 19:29:59 -302.584819 0.000007 BFGS: 9947 19:29:59 -302.584819 0.000007 BFGS: 9948 19:29:59 -302.584819 0.000007 BFGS: 9949 19:29:59 -302.584819 0.000007 BFGS: 9950 19:29:59 -302.584819 0.000007 BFGS: 9951 19:30:00 -302.584819 0.000007 BFGS: 9952 19:30:00 -302.584819 0.000008 BFGS: 9953 19:30:00 -302.584819 0.000007 BFGS: 9954 19:30:00 -302.584819 0.000007 BFGS: 9955 19:30:00 -302.584819 0.000007 BFGS: 9956 19:30:00 -302.584819 0.000007 BFGS: 9957 19:30:00 -302.584819 0.000008 BFGS: 9958 19:30:00 -302.584819 0.000007 BFGS: 9959 19:30:00 -302.584819 0.000007 BFGS: 9960 19:30:00 -302.584819 0.000007 BFGS: 9961 19:30:00 -302.584819 0.000007 BFGS: 9962 19:30:00 -302.584819 0.000007 BFGS: 9963 19:30:00 -302.584819 0.000007 BFGS: 9964 19:30:01 -302.584819 0.000007 BFGS: 9965 19:30:01 -302.584819 0.000008 BFGS: 9966 19:30:01 -302.584819 0.000007 BFGS: 9967 19:30:01 -302.584819 0.000007 BFGS: 9968 19:30:01 -302.584819 0.000007 BFGS: 9969 19:30:01 -302.584819 0.000007 BFGS: 9970 19:30:01 -302.584819 0.000007 BFGS: 9971 19:30:01 -302.584819 0.000007 BFGS: 9972 19:30:01 -302.584819 0.000007 BFGS: 9973 19:30:02 -302.584819 0.000007 BFGS: 9974 19:30:02 -302.584819 0.000007 BFGS: 9975 19:30:02 -302.584819 0.000007 BFGS: 9976 19:30:02 -302.584819 0.000007 BFGS: 9977 19:30:02 -302.584819 0.000007 BFGS: 9978 19:30:02 -302.584819 0.000007 BFGS: 9979 19:30:02 -302.584819 0.000007 BFGS: 9980 19:30:02 -302.584819 0.000007 BFGS: 9981 19:30:02 -302.584819 0.000007 BFGS: 9982 19:30:02 -302.584819 0.000007 BFGS: 9983 19:30:02 -302.584819 0.000007 BFGS: 9984 19:30:02 -302.584819 0.000007 BFGS: 9985 19:30:02 -302.584819 0.000008 BFGS: 9986 19:30:03 -302.584819 0.000007 BFGS: 9987 19:30:03 -302.584819 0.000007 BFGS: 9988 19:30:03 -302.584819 0.000007 BFGS: 9989 19:30:03 -302.584819 0.000007 BFGS: 9990 19:30:03 -302.584819 0.000007 BFGS: 9991 19:30:03 -302.584819 0.000007 BFGS: 9992 19:30:03 -302.584819 0.000007 BFGS: 9993 19:30:03 -302.584819 0.000007 BFGS: 9994 19:30:03 -302.584819 0.000007 BFGS: 9995 19:30:03 -302.584819 0.000007 BFGS: 9996 19:30:03 -302.584819 0.000007 BFGS: 9997 19:30:03 -302.584819 0.000007 BFGS: 9998 19:30:03 -302.584819 0.000007 BFGS: 9999 19:30:03 -302.584819 0.000007 BFGS: 10000 19:30:03 -302.584819 0.000007 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.40682085599762e-06 eV/Angstrom Maximum stress component: 3.102578478220536e-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 = [[0.57215044 0.58622559 0.20372368] [0.42784956 0.41377441 0.79627632] [0.45313086 0.62238606 0.38566135] [0.54686914 0.37761394 0.61433865] [0.63565658 0.74562685 0.51153258] [0.36434342 0.25437315 0.48846742] [0.39823605 0.73936023 0.27662917] [0.60176395 0.26063977 0.72337083] [0.8424672 0.42133015 0.59081298] [0.1575328 0.57866985 0.40918702] [0.73938798 0.43679934 0.13822233] [0.26061202 0.56320066 0.86177767] [0.72958358 0.60014303 0.67433656] [0.27041642 0.39985697 0.32566344] [0.77041657 0.60014302 0.4258066 ] [0.22958343 0.39985698 0.5741934 ] [0.86434376 0.74562686 0.73409455] [0.13565624 0.25437314 0.26590545] [0.89823573 0.26063975 0.0372687 ] [0.10176427 0.73936025 0.9627313 ] [0.76061194 0.43679936 0.79857698] [0.23938806 0.56320064 0.20142302] [0.69754655 0.27600205 0.49225281] [0.30245345 0.72399795 0.50774719] [0.65753271 0.42133013 0.33051711] [0.34246729 0.57866987 0.66948289] [0.9531307 0.37761392 0.26327516] [0.0468693 0.62238608 0.73672484] [0.92784968 0.58622562 0.88250204] [0.07215032 0.41377438 0.11749796] [0.80245318 0.27600205 0.28374906] [0.19754682 0.72399795 0.71625094] [0.7499999 0.34247216 0.42123602] [0.2500001 0.65752784 0.57876398] [0.67968814 0.32983568 0.66800834] [0.32031186 0.67016432 0.33199166] [0.75000012 0.67942895 0.58971458] [0.24999988 0.32057105 0.41028542] [0.68223025 0.51095638 0.26595638] [0.31776975 0.48904362 0.73404362] [0.96809187 0.69102543 0.86082502] [0.03190813 0.30897457 0.13917498] [0.82031164 0.32983566 0.16182719] [0.17968836 0.67016434 0.83817281] [0.53190839 0.69102542 0.33020061] [0.46809161 0.30897458 0.66979939] [0.81776977 0.5109564 0.74500005] [0.18223023 0.4890436 0.25499995]] cellpar = Cell([[12.871015673966715, 1.3810386109886839, -2.3523837645542587], [0.39263997773459824, 12.916201116655248, -1.412121205838683], [-2.218153776523645, -2.354888309239322, 8.767571646108884]]) forces = [[ 2.27547314e-06 -2.23405018e-06 1.06711130e-06] [-2.27547314e-06 2.23405018e-06 -1.06711130e-06] [ 4.98898925e-07 1.32877147e-06 -1.16359499e-06] [-4.98898925e-07 -1.32877147e-06 1.16359499e-06] [ 2.16933630e-07 -3.30003519e-07 6.47484576e-07] [-2.16933630e-07 3.30003519e-07 -6.47484576e-07] [ 1.13910428e-07 -2.14215406e-07 -4.71820059e-07] [-1.13910428e-07 2.14215406e-07 4.71820059e-07] [ 3.77537538e-07 1.39982896e-06 1.17819814e-06] [-3.77537538e-07 -1.39982896e-06 -1.17819814e-06] [-1.44451969e-06 2.85769415e-06 1.47400623e-06] [ 1.44451969e-06 -2.85769415e-06 -1.47400623e-06] [ 1.96819926e-06 -2.79985402e-06 7.33521503e-07] [-1.96819926e-06 2.79985402e-06 -7.33521503e-07] [-1.64524309e-06 -2.86503712e-06 -1.39897478e-06] [ 1.64524309e-06 2.86503712e-06 1.39897478e-06] [ 2.85469986e-07 -2.18822724e-07 -7.02792122e-07] [-2.85469986e-07 2.18822724e-07 7.02792122e-07] [ 6.79965989e-07 -1.41484010e-06 -4.10184784e-06] [-6.79965989e-07 1.41484010e-06 4.10184784e-06] [ 1.52996978e-06 1.96362887e-06 4.10195360e-07] [-1.52996978e-06 -1.96362887e-06 -4.10195360e-07] [ 9.51100200e-07 1.74843919e-06 -7.10979019e-08] [-9.51100200e-07 -1.74843919e-06 7.10979019e-08] [ 3.24819229e-07 2.50929998e-06 -1.71487972e-07] [-3.24819229e-07 -2.50929998e-06 1.71487972e-07] [ 1.73445796e-06 3.27924120e-06 3.65313130e-06] [-1.73445796e-06 -3.27924120e-06 -3.65313130e-06] [-1.21198198e-06 -1.51840719e-06 -2.35585991e-06] [ 1.21198198e-06 1.51840719e-06 2.35585991e-06] [-9.07869728e-07 1.36368562e-06 2.25673697e-06] [ 9.07869728e-07 -1.36368562e-06 -2.25673697e-06] [-1.70651382e-06 -1.26349157e-06 -5.15296924e-06] [ 1.70651382e-06 1.26349157e-06 5.15296924e-06] [-1.40231025e-06 -2.42335168e-06 -1.12577193e-06] [ 1.40231025e-06 2.42335168e-06 1.12577193e-06] [ 3.47791082e-06 4.54720609e-07 7.08262256e-06] [-3.47791082e-06 -4.54720609e-07 -7.08262256e-06] [-1.32129124e-06 -3.01764620e-06 -2.98096382e-07] [ 1.32129124e-06 3.01764620e-06 2.98096382e-07] [-4.61097894e-06 4.81512520e-07 -1.57793116e-07] [ 4.61097894e-06 -4.81512520e-07 1.57793116e-07] [-3.65875802e-07 -4.40273608e-06 -2.54120617e-06] [ 3.65875802e-07 4.40273608e-06 2.54120617e-06] [-1.53354779e-06 3.47365428e-07 -9.25535625e-07] [ 1.53354779e-06 -3.47365428e-07 9.25535625e-07] [-2.76604078e-07 7.40682086e-06 1.05382701e-06] [ 2.76604078e-07 -7.40682086e-06 -1.05382701e-06]] stress = [-5.94004148e-09 1.54682283e-08 -1.72689736e-08 -3.10257848e-08 1.46488361e-08 -2.10597245e-09] energy per atom = -6.207843782967444 =============================================== ==== 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 19:30:05 -312.153371 7.292433 BFGS: 1 19:30:06 -312.544121 6.861207 BFGS: 2 19:30:06 -311.926187 10.872588 BFGS: 3 19:30:06 -312.361430 5.681728 BFGS: 4 19:30:06 -313.034078 3.039707 BFGS: 5 19:30:06 -313.144604 2.319275 BFGS: 6 19:30:06 -313.217210 0.413448 BFGS: 7 19:30:06 -313.240171 1.235072 BFGS: 8 19:30:06 -313.259584 0.473950 BFGS: 9 19:30:06 -313.289222 0.493398 BFGS: 10 19:30:06 -313.308643 0.241582 BFGS: 11 19:30:06 -313.326195 0.208309 BFGS: 12 19:30:06 -313.343880 0.315757 BFGS: 13 19:30:07 -313.357473 0.346975 BFGS: 14 19:30:07 -313.381653 0.322891 BFGS: 15 19:30:07 -313.399560 0.332486 BFGS: 16 19:30:07 -313.426426 0.356024 BFGS: 17 19:30:07 -313.457093 0.361551 BFGS: 18 19:30:07 -313.485650 0.362914 BFGS: 19 19:30:07 -313.512708 0.344336 BFGS: 20 19:30:07 -313.538646 0.382202 BFGS: 21 19:30:07 -313.561492 0.369805 BFGS: 22 19:30:07 -313.586074 0.349866 BFGS: 23 19:30:07 -313.606816 0.360841 BFGS: 24 19:30:07 -313.629461 0.356310 BFGS: 25 19:30:07 -313.650210 0.339014 BFGS: 26 19:30:07 -313.670902 0.591952 BFGS: 27 19:30:07 -313.696058 0.514618 BFGS: 28 19:30:07 -313.720758 0.562347 BFGS: 29 19:30:07 -313.745844 0.490972 BFGS: 30 19:30:07 -313.770108 0.479373 BFGS: 31 19:30:08 -313.793585 0.365399 BFGS: 32 19:30:08 -313.817009 0.362570 BFGS: 33 19:30:08 -313.842121 0.354402 BFGS: 34 19:30:08 -313.865015 0.320697 BFGS: 35 19:30:08 -313.886702 0.308514 BFGS: 36 19:30:08 -313.907650 0.291293 BFGS: 37 19:30:08 -313.926060 0.229829 BFGS: 38 19:30:08 -313.943443 0.254185 BFGS: 39 19:30:08 -313.960583 0.271257 BFGS: 40 19:30:08 -313.975311 0.279504 BFGS: 41 19:30:08 -313.990449 0.285627 BFGS: 42 19:30:08 -314.003832 0.294676 BFGS: 43 19:30:08 -314.020116 0.318052 BFGS: 44 19:30:09 -314.035110 0.311111 BFGS: 45 19:30:09 -314.052564 0.303319 BFGS: 46 19:30:09 -314.072126 0.287561 BFGS: 47 19:30:09 -314.089949 0.315435 BFGS: 48 19:30:09 -314.107500 0.348529 BFGS: 49 19:30:09 -314.122725 1.136744 BFGS: 50 19:30:09 -314.147341 0.776154 BFGS: 51 19:30:09 -314.169745 1.313221 BFGS: 52 19:30:09 -314.184910 0.844424 BFGS: 53 19:30:09 -314.206456 1.143948 BFGS: 54 19:30:10 -314.229552 0.476509 BFGS: 55 19:30:10 -314.247439 0.556420 BFGS: 56 19:30:10 -314.263486 0.484528 BFGS: 57 19:30:10 -314.278811 0.320909 BFGS: 58 19:30:10 -314.289681 0.233975 BFGS: 59 19:30:10 -314.298652 0.167155 BFGS: 60 19:30:10 -314.306950 0.150261 BFGS: 61 19:30:10 -314.316002 0.171607 BFGS: 62 19:30:10 -314.324131 0.158228 BFGS: 63 19:30:10 -314.328865 0.143271 BFGS: 64 19:30:10 -314.333690 0.238470 BFGS: 65 19:30:10 -314.336255 0.096368 BFGS: 66 19:30:10 -314.339759 0.131125 BFGS: 67 19:30:10 -314.343435 0.271238 BFGS: 68 19:30:10 -314.352071 0.522672 BFGS: 69 19:30:11 -314.327519 3.885922 BFGS: 70 19:30:11 -314.356799 0.521563 BFGS: 71 19:30:11 -314.359706 0.496333 BFGS: 72 19:30:11 -314.358187 3.134889 BFGS: 73 19:30:11 -314.370293 0.342259 BFGS: 74 19:30:11 -314.372974 0.210618 BFGS: 75 19:30:11 -314.375838 0.661261 BFGS: 76 19:30:12 -314.377208 0.320797 BFGS: 77 19:30:12 -314.380420 0.080730 BFGS: 78 19:30:12 -314.382987 0.449388 BFGS: 79 19:30:12 -314.384469 0.313927 BFGS: 80 19:30:12 -314.388321 0.217494 BFGS: 81 19:30:12 -314.389742 0.231638 BFGS: 82 19:30:13 -314.391091 0.122842 BFGS: 83 19:30:13 -314.392027 0.059214 BFGS: 84 19:30:13 -314.393270 0.106378 BFGS: 85 19:30:13 -314.394640 0.146947 BFGS: 86 19:30:13 -314.395787 0.142542 BFGS: 87 19:30:13 -314.397125 0.100033 BFGS: 88 19:30:13 -314.398404 0.055429 BFGS: 89 19:30:13 -314.399500 0.061836 BFGS: 90 19:30:13 -314.400890 0.090914 BFGS: 91 19:30:14 -314.402158 0.129908 BFGS: 92 19:30:14 -314.403698 0.143538 BFGS: 93 19:30:14 -314.405444 0.135087 BFGS: 94 19:30:14 -314.407370 0.089603 BFGS: 95 19:30:14 -314.409104 0.059028 BFGS: 96 19:30:14 -314.410638 0.046448 BFGS: 97 19:30:14 -314.411880 0.072583 BFGS: 98 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0.000018 BFGS: 9734 19:41:53 -314.431215 0.000018 BFGS: 9735 19:41:53 -314.431215 0.000021 BFGS: 9736 19:41:53 -314.431215 0.000021 BFGS: 9737 19:41:53 -314.431215 0.000017 BFGS: 9738 19:41:53 -314.431215 0.000017 BFGS: 9739 19:41:53 -314.431215 0.000030 BFGS: 9740 19:41:53 -314.431215 0.000026 BFGS: 9741 19:41:53 -314.431215 0.000016 BFGS: 9742 19:41:53 -314.431215 0.000018 BFGS: 9743 19:41:54 -314.431215 0.000025 BFGS: 9744 19:41:54 -314.431215 0.000025 BFGS: 9745 19:41:54 -314.431215 0.000034 BFGS: 9746 19:41:54 -314.431215 0.000017 BFGS: 9747 19:41:54 -314.431215 0.000017 BFGS: 9748 19:41:54 -314.431215 0.000022 BFGS: 9749 19:41:54 -314.431215 0.000009 BFGS: 9750 19:41:54 -314.431215 0.000009 BFGS: 9751 19:41:54 -314.431215 0.000029 BFGS: 9752 19:41:54 -314.431215 0.000009 BFGS: 9753 19:41:54 -314.431215 0.000027 BFGS: 9754 19:41:54 -314.431215 0.000011 BFGS: 9755 19:41:54 -314.431215 0.000015 BFGS: 9756 19:41:54 -314.431215 0.000026 BFGS: 9757 19:41:54 -314.431215 0.000011 BFGS: 9758 19:41:54 -314.431215 0.000023 BFGS: 9759 19:41:54 -314.431215 0.000006 BFGS: 9760 19:41:54 -314.431215 0.000022 BFGS: 9761 19:41:54 -314.431215 0.000030 BFGS: 9762 19:41:54 -314.431215 0.000020 BFGS: 9763 19:41:54 -314.431215 0.000027 BFGS: 9764 19:41:54 -314.431215 0.000030 BFGS: 9765 19:41:54 -314.431215 0.000018 BFGS: 9766 19:41:54 -314.431215 0.000011 BFGS: 9767 19:41:54 -314.431215 0.000011 BFGS: 9768 19:41:54 -314.431215 0.000028 BFGS: 9769 19:41:55 -314.431215 0.000013 BFGS: 9770 19:41:55 -314.431215 0.000011 BFGS: 9771 19:41:55 -314.431215 0.000029 BFGS: 9772 19:41:55 -314.431215 0.000035 BFGS: 9773 19:41:55 -314.431215 0.000022 BFGS: 9774 19:41:55 -314.431215 0.000031 BFGS: 9775 19:41:55 -314.431215 0.000015 BFGS: 9776 19:41:55 -314.431215 0.000010 BFGS: 9777 19:41:55 -314.431215 0.000028 BFGS: 9778 19:41:55 -314.431215 0.000016 BFGS: 9779 19:41:55 -314.431215 0.000017 BFGS: 9780 19:41:55 -314.431215 0.000020 BFGS: 9781 19:41:55 -314.431215 0.000016 BFGS: 9782 19:41:55 -314.431215 0.000010 BFGS: 9783 19:41:55 -314.431215 0.000011 BFGS: 9784 19:41:55 -314.431215 0.000025 BFGS: 9785 19:41:55 -314.431215 0.000013 BFGS: 9786 19:41:55 -314.431215 0.000015 BFGS: 9787 19:41:55 -314.431215 0.000013 BFGS: 9788 19:41:55 -314.431215 0.000024 BFGS: 9789 19:41:55 -314.431215 0.000017 BFGS: 9790 19:41:55 -314.431215 0.000033 BFGS: 9791 19:41:55 -314.431215 0.000021 BFGS: 9792 19:41:55 -314.431215 0.000022 BFGS: 9793 19:41:55 -314.431215 0.000019 BFGS: 9794 19:41:55 -314.431215 0.000017 BFGS: 9795 19:41:56 -314.431215 0.000011 BFGS: 9796 19:41:56 -314.431215 0.000005 BFGS: 9797 19:41:56 -314.431215 0.000030 BFGS: 9798 19:41:56 -314.431215 0.000030 BFGS: 9799 19:41:56 -314.431215 0.000016 BFGS: 9800 19:41:56 -314.431215 0.000012 BFGS: 9801 19:41:56 -314.431215 0.000023 BFGS: 9802 19:41:56 -314.431215 0.000013 BFGS: 9803 19:41:56 -314.431215 0.000022 BFGS: 9804 19:41:56 -314.431215 0.000014 BFGS: 9805 19:41:56 -314.431215 0.000022 BFGS: 9806 19:41:56 -314.431215 0.000027 BFGS: 9807 19:41:56 -314.431215 0.000011 BFGS: 9808 19:41:56 -314.431215 0.000015 BFGS: 9809 19:41:56 -314.431215 0.000025 BFGS: 9810 19:41:56 -314.431215 0.000011 BFGS: 9811 19:41:56 -314.431215 0.000007 BFGS: 9812 19:41:56 -314.431215 0.000027 BFGS: 9813 19:41:56 -314.431215 0.000019 BFGS: 9814 19:41:56 -314.431215 0.000019 BFGS: 9815 19:41:56 -314.431215 0.000020 BFGS: 9816 19:41:56 -314.431215 0.000012 BFGS: 9817 19:41:56 -314.431215 0.000009 BFGS: 9818 19:41:56 -314.431215 0.000012 BFGS: 9819 19:41:56 -314.431215 0.000030 BFGS: 9820 19:41:56 -314.431215 0.000020 BFGS: 9821 19:41:57 -314.431215 0.000016 BFGS: 9822 19:41:57 -314.431215 0.000016 BFGS: 9823 19:41:57 -314.431215 0.000016 BFGS: 9824 19:41:57 -314.431215 0.000016 BFGS: 9825 19:41:57 -314.431215 0.000014 BFGS: 9826 19:41:57 -314.431215 0.000020 BFGS: 9827 19:41:57 -314.431215 0.000024 BFGS: 9828 19:41:57 -314.431215 0.000026 BFGS: 9829 19:41:57 -314.431215 0.000015 BFGS: 9830 19:41:57 -314.431215 0.000016 BFGS: 9831 19:41:57 -314.431215 0.000023 BFGS: 9832 19:41:57 -314.431215 0.000008 BFGS: 9833 19:41:57 -314.431215 0.000015 BFGS: 9834 19:41:57 -314.431215 0.000022 BFGS: 9835 19:41:57 -314.431215 0.000017 BFGS: 9836 19:41:57 -314.431215 0.000027 BFGS: 9837 19:41:57 -314.431215 0.000013 BFGS: 9838 19:41:57 -314.431215 0.000025 BFGS: 9839 19:41:57 -314.431215 0.000020 BFGS: 9840 19:41:57 -314.431215 0.000010 BFGS: 9841 19:41:57 -314.431215 0.000012 BFGS: 9842 19:41:57 -314.431215 0.000015 BFGS: 9843 19:41:57 -314.431215 0.000019 BFGS: 9844 19:41:57 -314.431215 0.000018 BFGS: 9845 19:41:57 -314.431215 0.000031 BFGS: 9846 19:41:58 -314.431215 0.000029 BFGS: 9847 19:41:58 -314.431215 0.000013 BFGS: 9848 19:41:58 -314.431215 0.000011 BFGS: 9849 19:41:58 -314.431215 0.000012 BFGS: 9850 19:41:58 -314.431215 0.000014 BFGS: 9851 19:41:58 -314.431215 0.000014 BFGS: 9852 19:41:58 -314.431215 0.000005 BFGS: 9853 19:41:58 -314.431215 0.000019 BFGS: 9854 19:41:58 -314.431215 0.000024 BFGS: 9855 19:41:58 -314.431215 0.000008 BFGS: 9856 19:41:58 -314.431215 0.000005 BFGS: 9857 19:41:58 -314.431215 0.000021 BFGS: 9858 19:41:58 -314.431215 0.000016 BFGS: 9859 19:41:58 -314.431215 0.000024 BFGS: 9860 19:41:58 -314.431215 0.000022 BFGS: 9861 19:41:58 -314.431215 0.000010 BFGS: 9862 19:41:58 -314.431215 0.000024 BFGS: 9863 19:41:58 -314.431215 0.000014 BFGS: 9864 19:41:58 -314.431215 0.000026 BFGS: 9865 19:41:58 -314.431215 0.000009 BFGS: 9866 19:41:58 -314.431215 0.000026 BFGS: 9867 19:41:58 -314.431215 0.000020 BFGS: 9868 19:41:58 -314.431215 0.000018 BFGS: 9869 19:41:58 -314.431215 0.000028 BFGS: 9870 19:41:58 -314.431215 0.000018 BFGS: 9871 19:41:58 -314.431215 0.000010 BFGS: 9872 19:41:59 -314.431215 0.000024 BFGS: 9873 19:41:59 -314.431215 0.000028 BFGS: 9874 19:41:59 -314.431215 0.000016 BFGS: 9875 19:41:59 -314.431215 0.000015 BFGS: 9876 19:41:59 -314.431215 0.000010 BFGS: 9877 19:41:59 -314.431215 0.000010 BFGS: 9878 19:41:59 -314.431215 0.000032 BFGS: 9879 19:41:59 -314.431215 0.000005 BFGS: 9880 19:41:59 -314.431215 0.000024 BFGS: 9881 19:41:59 -314.431215 0.000007 BFGS: 9882 19:41:59 -314.431215 0.000018 BFGS: 9883 19:41:59 -314.431215 0.000022 BFGS: 9884 19:41:59 -314.431215 0.000020 BFGS: 9885 19:41:59 -314.431215 0.000017 BFGS: 9886 19:41:59 -314.431215 0.000015 BFGS: 9887 19:41:59 -314.431215 0.000012 BFGS: 9888 19:41:59 -314.431215 0.000026 BFGS: 9889 19:41:59 -314.431215 0.000017 BFGS: 9890 19:41:59 -314.431215 0.000013 BFGS: 9891 19:41:59 -314.431215 0.000010 BFGS: 9892 19:41:59 -314.431215 0.000013 BFGS: 9893 19:41:59 -314.431215 0.000023 BFGS: 9894 19:41:59 -314.431215 0.000018 BFGS: 9895 19:41:59 -314.431215 0.000021 BFGS: 9896 19:41:59 -314.431215 0.000031 BFGS: 9897 19:41:59 -314.431215 0.000020 BFGS: 9898 19:42:00 -314.431215 0.000031 BFGS: 9899 19:42:00 -314.431215 0.000008 BFGS: 9900 19:42:00 -314.431215 0.000022 BFGS: 9901 19:42:00 -314.431215 0.000017 BFGS: 9902 19:42:00 -314.431215 0.000011 BFGS: 9903 19:42:00 -314.431215 0.000017 BFGS: 9904 19:42:00 -314.431215 0.000016 BFGS: 9905 19:42:00 -314.431215 0.000024 BFGS: 9906 19:42:00 -314.431215 0.000012 BFGS: 9907 19:42:00 -314.431215 0.000012 BFGS: 9908 19:42:00 -314.431215 0.000017 BFGS: 9909 19:42:00 -314.431215 0.000032 BFGS: 9910 19:42:00 -314.431215 0.000014 BFGS: 9911 19:42:00 -314.431215 0.000023 BFGS: 9912 19:42:00 -314.431215 0.000012 BFGS: 9913 19:42:00 -314.431215 0.000028 BFGS: 9914 19:42:00 -314.431215 0.000017 BFGS: 9915 19:42:00 -314.431215 0.000024 BFGS: 9916 19:42:00 -314.431215 0.000019 BFGS: 9917 19:42:00 -314.431215 0.000022 BFGS: 9918 19:42:00 -314.431215 0.000018 BFGS: 9919 19:42:00 -314.431215 0.000026 BFGS: 9920 19:42:00 -314.431215 0.000024 BFGS: 9921 19:42:00 -314.431215 0.000015 BFGS: 9922 19:42:00 -314.431215 0.000020 BFGS: 9923 19:42:01 -314.431215 0.000017 BFGS: 9924 19:42:01 -314.431215 0.000026 BFGS: 9925 19:42:01 -314.431215 0.000021 BFGS: 9926 19:42:01 -314.431215 0.000016 BFGS: 9927 19:42:01 -314.431215 0.000019 BFGS: 9928 19:42:01 -314.431215 0.000021 BFGS: 9929 19:42:01 -314.431215 0.000019 BFGS: 9930 19:42:01 -314.431215 0.000017 BFGS: 9931 19:42:01 -314.431215 0.000015 BFGS: 9932 19:42:01 -314.431215 0.000032 BFGS: 9933 19:42:01 -314.431215 0.000016 BFGS: 9934 19:42:01 -314.431215 0.000019 BFGS: 9935 19:42:01 -314.431215 0.000008 BFGS: 9936 19:42:01 -314.431215 0.000019 BFGS: 9937 19:42:01 -314.431215 0.000019 BFGS: 9938 19:42:01 -314.431215 0.000022 BFGS: 9939 19:42:01 -314.431215 0.000024 BFGS: 9940 19:42:01 -314.431215 0.000021 BFGS: 9941 19:42:01 -314.431215 0.000019 BFGS: 9942 19:42:01 -314.431215 0.000020 BFGS: 9943 19:42:01 -314.431215 0.000022 BFGS: 9944 19:42:01 -314.431215 0.000011 BFGS: 9945 19:42:01 -314.431215 0.000018 BFGS: 9946 19:42:01 -314.431215 0.000013 BFGS: 9947 19:42:01 -314.431215 0.000025 BFGS: 9948 19:42:01 -314.431215 0.000016 BFGS: 9949 19:42:02 -314.431215 0.000021 BFGS: 9950 19:42:02 -314.431215 0.000022 BFGS: 9951 19:42:02 -314.431215 0.000025 BFGS: 9952 19:42:02 -314.431215 0.000029 BFGS: 9953 19:42:02 -314.431215 0.000010 BFGS: 9954 19:42:02 -314.431215 0.000019 BFGS: 9955 19:42:02 -314.431215 0.000014 BFGS: 9956 19:42:02 -314.431215 0.000018 BFGS: 9957 19:42:02 -314.431215 0.000007 BFGS: 9958 19:42:02 -314.431215 0.000013 BFGS: 9959 19:42:02 -314.431215 0.000015 BFGS: 9960 19:42:02 -314.431215 0.000025 BFGS: 9961 19:42:02 -314.431215 0.000011 BFGS: 9962 19:42:02 -314.431215 0.000017 BFGS: 9963 19:42:02 -314.431215 0.000019 BFGS: 9964 19:42:02 -314.431215 0.000012 BFGS: 9965 19:42:02 -314.431215 0.000020 BFGS: 9966 19:42:02 -314.431215 0.000022 BFGS: 9967 19:42:02 -314.431215 0.000017 BFGS: 9968 19:42:02 -314.431215 0.000014 BFGS: 9969 19:42:02 -314.431215 0.000017 BFGS: 9970 19:42:02 -314.431215 0.000017 BFGS: 9971 19:42:02 -314.431215 0.000034 BFGS: 9972 19:42:02 -314.431215 0.000020 BFGS: 9973 19:42:02 -314.431215 0.000022 BFGS: 9974 19:42:02 -314.431215 0.000025 BFGS: 9975 19:42:03 -314.431215 0.000009 BFGS: 9976 19:42:03 -314.431215 0.000021 BFGS: 9977 19:42:03 -314.431215 0.000020 BFGS: 9978 19:42:03 -314.431215 0.000017 BFGS: 9979 19:42:03 -314.431215 0.000026 BFGS: 9980 19:42:03 -314.431215 0.000009 BFGS: 9981 19:42:03 -314.431215 0.000023 BFGS: 9982 19:42:03 -314.431215 0.000028 BFGS: 9983 19:42:03 -314.431215 0.000023 BFGS: 9984 19:42:03 -314.431215 0.000025 BFGS: 9985 19:42:03 -314.431215 0.000018 BFGS: 9986 19:42:03 -314.431215 0.000018 BFGS: 9987 19:42:03 -314.431215 0.000021 BFGS: 9988 19:42:03 -314.431215 0.000010 BFGS: 9989 19:42:03 -314.431215 0.000014 BFGS: 9990 19:42:03 -314.431215 0.000010 BFGS: 9991 19:42:03 -314.431215 0.000013 BFGS: 9992 19:42:03 -314.431215 0.000015 BFGS: 9993 19:42:03 -314.431215 0.000011 BFGS: 9994 19:42:03 -314.431215 0.000029 BFGS: 9995 19:42:03 -314.431215 0.000019 BFGS: 9996 19:42:03 -314.431215 0.000017 BFGS: 9997 19:42:03 -314.431215 0.000015 BFGS: 9998 19:42:03 -314.431215 0.000017 BFGS: 9999 19:42:03 -314.431215 0.000014 BFGS: 10000 19:42:04 -314.431215 0.000007 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.077228775916619e-06 eV/Angstrom Maximum stress component: 1.2706958851710059e-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 = [[0.10989548 0.55296506 0.66848491] [0.89010452 0.44703494 0.33151509] [0.57913259 0.3575077 0.09851072] [0.42086741 0.6424923 0.90148928] [0.47895379 0.11721158 0.86926267] [0.52104621 0.88278842 0.13073733] [0.37814338 0.25466805 0.00774627] [0.62185662 0.74533195 0.99225373] [0.39941422 0.28900789 0.51559763] [0.60058578 0.71099211 0.48440237] [0.32210579 0.34140908 0.66996666] [0.67789421 0.65859092 0.33003334] [0.25843594 0.37048882 0.83116763] [0.74156406 0.62951118 0.16883237] [0.4144118 0.34245741 0.18882308] [0.5855882 0.65754259 0.81117692] [0.45843557 0.87366759 0.64714636] [0.54156443 0.12633241 0.35285364] [0.45837858 0.67080846 0.32429117] [0.54162142 0.32919154 0.67570883] [0.31605196 0.33602242 0.3318723 ] [0.68394804 0.66397758 0.6681277 ] [0.82017567 0.4957279 0.55315008] [0.17982433 0.5042721 0.44684992] [0.25922052 0.96871908 0.43561495] [0.74077948 0.03128092 0.56438505] [0.12208446 0.93430631 0.5423032 ] [0.87791554 0.06569369 0.4576968 ] [0.81164901 0.98784107 0.28513443] [0.18835099 0.01215893 0.71486557] [0.96287379 0.0371524 0.63973751] [0.03712621 0.9628476 0.36026249] [0.09429914 0.8822163 0.64238019] [0.90570086 0.1177837 0.35761981] [0.43312664 0.36680923 0.30071933] [0.56687336 0.63319077 0.69928067] [0.21963494 0.31794833 0.7216802 ] [0.78036506 0.68205167 0.2783198 ] [0.28878928 0.27620988 0.43222087] [0.71121072 0.72379012 0.56777913] [0.42976536 0.20852817 0.6266348 ] [0.57023464 0.79147183 0.3733652 ] [0.38363931 0.34269897 0.90242017] [0.61636069 0.65730103 0.09757983] [0.47249637 0.21120201 0.1066212 ] [0.52750363 0.78879799 0.8933788 ] [0.14860178 0.83968069 0.44437859] [0.85139822 0.16031931 0.55562141]] cellpar = Cell([[12.062027836859928, 0.03902245888182792, -0.026762711001569024], [0.9047056317633518, 4.809504954351171, 0.04210942761652231], [-3.2612070050850464, 0.8771912999363788, 14.26767661554364]]) forces = [[-5.65584894e-08 -1.82386676e-06 -1.77726088e-06] [ 5.65584894e-08 1.82386676e-06 1.77726088e-06] [ 1.56995840e-06 -1.67769928e-06 3.02984942e-06] [-1.56995840e-06 1.67769928e-06 -3.02984942e-06] [ 3.20874421e-07 -8.30720405e-07 -4.13033185e-06] [-3.20874421e-07 8.30720405e-07 4.13033185e-06] [-5.69072902e-07 2.46182504e-07 1.34612927e-06] [ 5.69072902e-07 -2.46182504e-07 -1.34612927e-06] [-1.41429572e-06 2.67871899e-08 2.29002825e-06] [ 1.41429572e-06 -2.67871899e-08 -2.29002825e-06] [-1.00229536e-06 -2.24021538e-07 -3.59127203e-06] [ 1.00229536e-06 2.24021538e-07 3.59127203e-06] [-3.09242633e-06 7.29852257e-07 -3.56623343e-06] [ 3.09242633e-06 -7.29852257e-07 3.56623343e-06] [-2.46880094e-07 -3.98158998e-07 3.85733668e-06] [ 2.46880094e-07 3.98158998e-07 -3.85733668e-06] [ 2.07007384e-06 4.84983333e-07 -1.47549846e-06] [-2.07007384e-06 -4.84983333e-07 1.47549846e-06] [-5.84503266e-07 -1.14519131e-06 3.01458534e-06] [ 5.84503266e-07 1.14519131e-06 -3.01458534e-06] [ 2.18707992e-08 7.28379539e-07 1.13161270e-06] [-2.18707992e-08 -7.28379539e-07 -1.13161270e-06] [ 2.47343442e-06 1.32509349e-06 -1.22671154e-07] [-2.47343442e-06 -1.32509349e-06 1.22671154e-07] [-3.70605825e-07 3.15664286e-07 1.59548610e-07] [ 3.70605825e-07 -3.15664286e-07 -1.59548610e-07] [-6.55239390e-07 1.10048844e-06 -2.25116606e-06] [ 6.55239390e-07 -1.10048844e-06 2.25116606e-06] [-2.37736621e-07 -2.68634892e-06 2.34303636e-06] [ 2.37736621e-07 2.68634892e-06 -2.34303636e-06] [-1.80960513e-06 9.94237970e-07 8.80825222e-07] [ 1.80960513e-06 -9.94237970e-07 -8.80825222e-07] [ 3.18520771e-06 -3.06310938e-06 5.82138069e-06] [-3.18520771e-06 3.06310938e-06 -5.82138069e-06] [ 3.00605853e-06 -1.61055981e-06 -4.93640205e-06] [-3.00605853e-06 1.61055981e-06 4.93640205e-06] [ 1.41860519e-06 5.15353679e-08 4.73224513e-06] [-1.41860519e-06 -5.15353679e-08 -4.73224513e-06] [ 6.07722878e-06 -7.28679220e-07 -1.60354792e-06] [-6.07722878e-06 7.28679220e-07 1.60354792e-06] [ 1.55159934e-06 -2.10668813e-06 3.40756738e-06] [-1.55159934e-06 2.10668813e-06 -3.40756738e-06] [ 3.61160320e-06 -2.17787741e-06 5.70111746e-06] [-3.61160320e-06 2.17787741e-06 -5.70111746e-06] [-9.13668593e-07 -3.81207641e-07 -3.93685829e-06] [ 9.13668593e-07 3.81207641e-07 3.93685829e-06] [ 1.02946904e-06 3.81076924e-07 3.59872363e-07] [-1.02946904e-06 -3.81076924e-07 -3.59872363e-07]] stress = [-1.27069589e-08 1.19072858e-08 2.07813089e-09 -7.09868937e-09 -3.42790051e-09 -5.67269162e-09] energy per atom = -6.454643682537267 =============================================== 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. Prototype label changed during relaxation: test template prototype is A2B_aP48_2_16i_8i, while relaxed is A2B_mC96_15_8f_2e3f. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2