element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP48_2_16i_8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['11.5556', '1.0100471', '0.64779847', '94.7244', '96.1759', '104.8537', '0.2302782', '0.36309291', '0.6700198', '0.52324768', '0.8655251', '0.085398183', '0.33354903', '0.68000774', '0.98111034', '0.13550887', '0.50528052', '0.87345977', '0.4315926', '0.81191551', '0.73722872', '0.35052423', '0.99177024', '0.62800274', '0.43583482', '0.85677762', '0.39749246', '0.0022988848', '0.64642472', '0.39519241', '0.17625136', '0.61636861', '0.20774782', '0.1669894', '0.54043127', '0.53053792', '0.22514745', '0.77227391', '0.50809308', '0.44780501', '0.32399935', '0.099067138', '0.30569484', '0.46824307', '0.1067649', '0.37179974', '0.22309719', '0.64225231', '0.46944382', '0.45741311', '0.73041102', '0.36377215', '0.37555261', '0.40011857', '0.35914711', '0.35493254', '0.61093966', '0.41272567', '0.42822776', '0.220992', '0.1430274', '0.64362856', '0.40934169', '0.36088974', '0.85775673', '0.56909106', '0.13233655', '0.44103851', '0.67012566', '0.23826391', '0.56761513', '0.044453926', '0.45906973', '0.75813811', '0.92507165', '0.55924048', '0.87649429', '0.3040832'] Parameter values for parameter set 1: ['12.9502', '1.0102778', '0.77893006', '95.6635', '91.6087', '93.7024', '0.67012327', '0.65713654', '0.30714441', '0.50671282', '0.61346361', '0.46474692', '0.68169048', '0.72688311', '0.5683165', '0.51670171', '0.78639921', '0.40762228', '0.80702925', '0.39073987', '0.53594919', '0.83020349', '0.53007449', '0.21088441', '0.69265792', '0.53887707', '0.6453774', '0.81969463', '0.609153', '0.46368207', '0.85190531', '0.66533148', '0.72348044', '0.98501958', '0.39862548', '0.1178895', '0.65807885', '0.34287314', '0.69267817', '0.64892252', '0.27313914', '0.43150327', '0.68119203', '0.46109964', '0.35423308', '0.99409091', '0.46191774', '0.34829234', '0.83895696', '0.46986791', '0.78874082', '0.82037576', '0.33452775', '0.27611619', '0.73905597', '0.35981234', '0.39569441', '0.57891962', '0.30108702', '0.56375739', '0.76200942', '0.64009065', '0.60399899', '0.75026516', '0.56679297', '0.32780453', '0.91985377', '0.56954305', '0.76558379', '0.89904969', '0.43032866', '0.23428632', '0.60215708', '0.69892438', '0.43614946', '0.74909919', '0.43313858', '0.67184721'] Parameter values for parameter set 2: ['12.9514', '0.395741', '1.1562071', '89.4741', '103.3817', '79.2603', '0.12459215', '0.58806375', '0.68974659', '0.57074937', '0.39214051', '0.10965987', '0.47432287', '0.086578283', '0.87989478', '0.38170847', '0.29657047', '0.012583544', '0.37103748', '0.30885928', '0.51659739', '0.31865919', '0.33846826', '0.67750503', '0.26840064', '0.34944242', '0.83960805', '0.41719356', '0.3096901', '0.19368011', '0.46315745', '0.92912483', '0.64640428', '0.48668258', '0.59405763', '0.33572171', '0.33085951', '0.32421062', '0.33549624', '0.82215924', '0.44317548', '0.58360276', '0.23132806', '0.032543347', '0.42048888', '0.13630899', '0.88211141', '0.5456306', '0.82560333', '0.93674006', '0.28756637', '0.97472742', '0.014821674', '0.62885935', '0.10201402', '0.88791397', '0.64333348', '0.44333928', '0.32266171', '0.3052051', '0.221456', '0.33481939', '0.7292072', '0.27756903', '0.30654768', '0.42286871', '0.41639431', '0.24609723', '0.62664956', '0.38840641', '0.33295316', '0.90575088', '0.47360698', '0.23036269', '0.10928035', '0.14238948', '0.86589346', '0.43862098'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2302782 0.36309291 0.6700198 ] [0.52324768 0.8655251 0.08539818] [0.33354903 0.68000774 0.98111034] [0.13550887 0.50528052 0.87345977] [0.4315926 0.81191551 0.73722872] [0.35052423 0.99177024 0.62800274] [0.43583482 0.85677762 0.39749246] [0.00229888 0.64642472 0.39519241] [0.17625136 0.61636861 0.20774782] [0.1669894 0.54043127 0.53053792] [0.22514745 0.77227391 0.50809308] [0.44780501 0.32399935 0.09906714] [0.30569484 0.46824307 0.1067649 ] [0.37179974 0.22309719 0.64225231] [0.46944382 0.45741311 0.73041102] [0.36377215 0.37555261 0.40011857] [0.35914711 0.35493254 0.61093966] [0.41272567 0.42822776 0.220992 ] [0.1430274 0.64362856 0.40934169] [0.36088974 0.85775673 0.56909106] [0.13233655 0.44103851 0.67012566] [0.23826391 0.56761513 0.04445393] [0.45906973 0.75813811 0.92507165] [0.55924048 0.87649429 0.3040832 ]] spacegroup = 2 cell = [[11.5556, 0, 0], [-2.9920612213028, 11.281673215351, 0], [-0.80532045455937, -0.85144168270497, 7.3933896499793]] ========================================= Step Time Energy fmax BFGS: 0 15:48:59 -314.593671 10.2787 BFGS: 1 15:48:59 -314.526347 11.8073 BFGS: 2 15:48:59 -314.206761 9.1395 BFGS: 3 15:49:00 -313.837865 13.8057 BFGS: 4 15:49:00 -314.044590 15.5209 BFGS: 5 15:49:00 -313.952301 16.6949 BFGS: 6 15:49:00 -314.438626 3.3235 BFGS: 7 15:49:00 -314.112978 18.3944 BFGS: 8 15:49:00 -313.975703 24.9698 BFGS: 9 15:49:00 -314.661019 3.6758 BFGS: 10 15:49:00 -315.360271 1.4054 BFGS: 11 15:49:00 -315.514523 1.3164 BFGS: 12 15:49:00 -315.629292 1.6500 BFGS: 13 15:49:00 -315.724034 1.7901 BFGS: 14 15:49:00 -315.248996 12.4711 BFGS: 15 15:49:00 -315.813649 1.7323 BFGS: 16 15:49:00 -315.854348 1.6699 BFGS: 17 15:49:00 -315.919726 2.7749 BFGS: 18 15:49:00 -315.937101 2.1987 BFGS: 19 15:49:00 -315.967445 0.6810 BFGS: 20 15:49:00 -316.002965 1.4916 BFGS: 21 15:49:00 -316.023954 3.0342 BFGS: 22 15:49:00 -316.055634 1.0295 BFGS: 23 15:49:00 -316.080805 0.5159 BFGS: 24 15:49:00 -316.106544 1.0160 BFGS: 25 15:49:00 -316.140685 2.2986 BFGS: 26 15:49:00 -316.189910 1.6291 BFGS: 27 15:49:00 -316.234909 1.3916 BFGS: 28 15:49:00 -316.265914 0.9633 BFGS: 29 15:49:00 -316.303277 0.8854 BFGS: 30 15:49:00 -316.333150 0.8295 BFGS: 31 15:49:00 -316.354577 0.5681 BFGS: 32 15:49:00 -316.373632 0.6247 BFGS: 33 15:49:00 -316.389333 0.8972 BFGS: 34 15:49:01 -316.413784 0.9588 BFGS: 35 15:49:01 -316.435134 0.7256 BFGS: 36 15:49:01 -316.458116 0.3790 BFGS: 37 15:49:01 -316.478247 0.4695 BFGS: 38 15:49:01 -316.501607 0.4493 BFGS: 39 15:49:01 -316.519766 0.5144 BFGS: 40 15:49:01 -316.538031 0.5188 BFGS: 41 15:49:01 -316.554385 0.2367 BFGS: 42 15:49:01 -316.569237 0.2353 BFGS: 43 15:49:01 -316.582377 0.2710 BFGS: 44 15:49:01 -316.592640 0.3643 BFGS: 45 15:49:01 -316.601043 0.4064 BFGS: 46 15:49:01 -316.607886 0.5828 BFGS: 47 15:49:01 -316.605721 1.4858 BFGS: 48 15:49:01 -316.620167 0.2709 BFGS: 49 15:49:01 -316.625353 0.1446 BFGS: 50 15:49:01 -316.636168 0.3059 BFGS: 51 15:49:01 -316.644027 0.3368 BFGS: 52 15:49:01 -316.652095 0.5489 BFGS: 53 15:49:01 -316.662237 0.7304 BFGS: 54 15:49:01 -316.675943 0.7163 BFGS: 55 15:49:01 -316.690455 0.6132 BFGS: 56 15:49:01 -316.704990 0.4355 BFGS: 57 15:49:01 -316.717262 0.2631 BFGS: 58 15:49:01 -316.727560 0.2177 BFGS: 59 15:49:01 -316.738499 0.3789 BFGS: 60 15:49:01 -316.752438 0.9168 BFGS: 61 15:49:02 -316.706102 6.6145 BFGS: 62 15:49:02 -316.611177 9.8972 BFGS: 63 15:49:02 -316.652177 1.4095 BFGS: 64 15:49:02 -316.690307 1.6664 BFGS: 65 15:49:02 -316.718312 0.9285 BFGS: 66 15:49:02 -316.709396 9.3897 BFGS: 67 15:49:02 -316.771574 0.9862 BFGS: 68 15:49:02 -316.718882 8.2848 BFGS: 69 15:49:02 -316.786831 1.0322 BFGS: 70 15:49:02 -316.793546 0.7997 BFGS: 71 15:49:02 -316.799937 0.3619 BFGS: 72 15:49:02 -316.800990 1.3702 BFGS: 73 15:49:02 -316.805151 0.7752 BFGS: 74 15:49:02 -316.811085 0.3369 BFGS: 75 15:49:02 -316.812851 0.2882 BFGS: 76 15:49:02 -316.814965 0.4559 BFGS: 77 15:49:02 -316.819191 0.3961 BFGS: 78 15:49:02 -316.824785 0.4664 BFGS: 79 15:49:02 -316.829099 0.3058 BFGS: 80 15:49:03 -316.834575 0.3223 BFGS: 81 15:49:03 -316.837388 0.2425 BFGS: 82 15:49:03 -316.840174 0.4089 BFGS: 83 15:49:03 -316.841967 0.3854 BFGS: 84 15:49:03 -316.844786 0.2937 BFGS: 85 15:49:03 -316.847730 0.2555 BFGS: 86 15:49:03 -316.851268 0.3128 BFGS: 87 15:49:03 -316.857051 0.2915 BFGS: 88 15:49:03 -316.861409 0.3826 BFGS: 89 15:49:03 -316.865658 0.2933 BFGS: 90 15:49:03 -316.868023 0.1937 BFGS: 91 15:49:03 -316.869649 0.2009 BFGS: 92 15:49:03 -316.871983 0.2534 BFGS: 93 15:49:03 -316.877298 0.3176 BFGS: 94 15:49:03 -316.882103 0.2409 BFGS: 95 15:49:03 -316.887261 0.1947 BFGS: 96 15:49:04 -316.891618 0.2365 BFGS: 97 15:49:04 -316.894864 0.2750 BFGS: 98 15:49:04 -316.897780 0.3252 BFGS: 99 15:49:04 -316.899128 0.3100 BFGS: 100 15:49:04 -316.900098 0.1688 BFGS: 101 15:49:04 -316.901158 0.1884 BFGS: 102 15:49:04 -316.903270 0.3020 BFGS: 103 15:49:04 -316.904799 0.2119 BFGS: 104 15:49:04 -316.908071 0.2406 BFGS: 105 15:49:04 -316.908934 0.1594 BFGS: 106 15:49:04 -316.909714 0.1229 BFGS: 107 15:49:04 -316.909924 0.1778 BFGS: 108 15:49:05 -316.910854 0.1422 BFGS: 109 15:49:05 -316.912384 0.1449 BFGS: 110 15:49:05 -316.914095 0.1902 BFGS: 111 15:49:05 -316.916434 0.1695 BFGS: 112 15:49:05 -316.917816 0.1291 BFGS: 113 15:49:05 -316.918245 0.1075 BFGS: 114 15:49:05 -316.917424 0.1528 BFGS: 115 15:49:05 -316.916366 0.1025 BFGS: 116 15:49:05 -316.915710 0.0541 BFGS: 117 15:49:05 -316.915583 0.0613 BFGS: 118 15:49:05 -316.915924 0.1216 BFGS: 119 15:49:05 -316.916900 0.1041 BFGS: 120 15:49:05 -316.917867 0.0806 BFGS: 121 15:49:05 -316.918700 0.0378 BFGS: 122 15:49:05 -316.919266 0.0904 BFGS: 123 15:49:05 -316.919850 0.1599 BFGS: 124 15:49:05 -316.920769 0.2724 BFGS: 125 15:49:05 -316.920916 0.1537 BFGS: 126 15:49:05 -316.920973 0.0909 BFGS: 127 15:49:06 -316.921147 0.0365 BFGS: 128 15:49:06 -316.921313 0.0605 BFGS: 129 15:49:06 -316.921520 0.0580 BFGS: 130 15:49:06 -316.921636 0.0393 BFGS: 131 15:49:06 -316.921674 0.0297 BFGS: 132 15:49:06 -316.921656 0.0274 BFGS: 133 15:49:06 -316.921646 0.0256 BFGS: 134 15:49:06 -316.921667 0.0166 BFGS: 135 15:49:06 -316.921724 0.0192 BFGS: 136 15:49:06 -316.921802 0.0163 BFGS: 137 15:49:06 -316.921873 0.0147 BFGS: 138 15:49:06 -316.921911 0.0142 BFGS: 139 15:49:06 -316.921922 0.0190 BFGS: 140 15:49:06 -316.921911 0.0199 BFGS: 141 15:49:06 -316.921898 0.0177 BFGS: 142 15:49:06 -316.921904 0.0114 BFGS: 143 15:49:06 -316.921938 0.0153 BFGS: 144 15:49:06 -316.921991 0.0164 BFGS: 145 15:49:06 -316.922055 0.0185 BFGS: 146 15:49:07 -316.922099 0.0144 BFGS: 147 15:49:07 -316.922116 0.0110 BFGS: 148 15:49:07 -316.922115 0.0156 BFGS: 149 15:49:07 -316.922112 0.0197 BFGS: 150 15:49:07 -316.922115 0.0259 BFGS: 151 15:49:07 -316.922142 0.0273 BFGS: 152 15:49:07 -316.922192 0.0283 BFGS: 153 15:49:07 -316.922262 0.0229 BFGS: 154 15:49:07 -316.922343 0.0172 BFGS: 155 15:49:07 -316.922421 0.0167 BFGS: 156 15:49:07 -316.922479 0.0191 BFGS: 157 15:49:07 -316.922531 0.0223 BFGS: 158 15:49:07 -316.922595 0.0190 BFGS: 159 15:49:07 -316.922672 0.0126 BFGS: 160 15:49:07 -316.922727 0.0069 BFGS: 161 15:49:07 -316.922748 0.0064 BFGS: 162 15:49:07 -316.922752 0.0067 BFGS: 163 15:49:07 -316.922747 0.0067 BFGS: 164 15:49:08 -316.922732 0.0050 BFGS: 165 15:49:08 -316.922712 0.0037 BFGS: 166 15:49:08 -316.922694 0.0051 BFGS: 167 15:49:08 -316.922680 0.0069 BFGS: 168 15:49:08 -316.922664 0.0074 BFGS: 169 15:49:08 -316.922647 0.0057 BFGS: 170 15:49:08 -316.922630 0.0054 BFGS: 171 15:49:08 -316.922618 0.0049 BFGS: 172 15:49:08 -316.922610 0.0037 BFGS: 173 15:49:08 -316.922606 0.0024 BFGS: 174 15:49:08 -316.922615 0.0040 BFGS: 175 15:49:08 -316.922650 0.0069 BFGS: 176 15:49:08 -316.922716 0.0084 BFGS: 177 15:49:08 -316.922804 0.0082 BFGS: 178 15:49:08 -316.922895 0.0063 BFGS: 179 15:49:08 -316.922972 0.0051 BFGS: 180 15:49:08 -316.923024 0.0054 BFGS: 181 15:49:08 -316.923037 0.0040 BFGS: 182 15:49:08 -316.923016 0.0036 BFGS: 183 15:49:09 -316.922986 0.0030 BFGS: 184 15:49:09 -316.922965 0.0034 BFGS: 185 15:49:09 -316.922952 0.0029 BFGS: 186 15:49:09 -316.922950 0.0032 BFGS: 187 15:49:09 -316.922959 0.0031 BFGS: 188 15:49:09 -316.922968 0.0026 BFGS: 189 15:49:09 -316.922965 0.0030 BFGS: 190 15:49:09 -316.922941 0.0032 BFGS: 191 15:49:09 -316.922896 0.0023 BFGS: 192 15:49:09 -316.922852 0.0017 BFGS: 193 15:49:09 -316.922825 0.0015 BFGS: 194 15:49:09 -316.922812 0.0022 BFGS: 195 15:49:09 -316.922808 0.0025 BFGS: 196 15:49:09 -316.922811 0.0025 BFGS: 197 15:49:09 -316.922818 0.0021 BFGS: 198 15:49:09 -316.922826 0.0013 BFGS: 199 15:49:09 -316.922836 0.0013 BFGS: 200 15:49:09 -316.922847 0.0015 BFGS: 201 15:49:09 -316.922855 0.0012 BFGS: 202 15:49:09 -316.922861 0.0012 BFGS: 203 15:49:09 -316.922868 0.0013 BFGS: 204 15:49:10 -316.922877 0.0014 BFGS: 205 15:49:10 -316.922886 0.0014 BFGS: 206 15:49:10 -316.922892 0.0013 BFGS: 207 15:49:10 -316.922895 0.0018 BFGS: 208 15:49:10 -316.922894 0.0026 BFGS: 209 15:49:10 -316.922889 0.0031 BFGS: 210 15:49:10 -316.922882 0.0028 BFGS: 211 15:49:10 -316.922879 0.0021 BFGS: 212 15:49:10 -316.922880 0.0011 BFGS: 213 15:49:10 -316.922885 0.0013 BFGS: 214 15:49:10 -316.922893 0.0023 BFGS: 215 15:49:10 -316.922898 0.0026 BFGS: 216 15:49:10 -316.922898 0.0021 BFGS: 217 15:49:10 -316.922894 0.0014 BFGS: 218 15:49:10 -316.922886 0.0014 BFGS: 219 15:49:10 -316.922878 0.0011 BFGS: 220 15:49:10 -316.922874 0.0011 BFGS: 221 15:49:10 -316.922873 0.0008 BFGS: 222 15:49:10 -316.922875 0.0008 BFGS: 223 15:49:10 -316.922878 0.0008 BFGS: 224 15:49:11 -316.922881 0.0008 BFGS: 225 15:49:11 -316.922881 0.0006 BFGS: 226 15:49:11 -316.922881 0.0005 BFGS: 227 15:49:11 -316.922878 0.0006 BFGS: 228 15:49:11 -316.922874 0.0008 BFGS: 229 15:49:11 -316.922868 0.0009 BFGS: 230 15:49:11 -316.922863 0.0007 BFGS: 231 15:49:11 -316.922860 0.0008 BFGS: 232 15:49:11 -316.922860 0.0008 BFGS: 233 15:49:11 -316.922864 0.0010 BFGS: 234 15:49:11 -316.922869 0.0010 BFGS: 235 15:49:11 -316.922873 0.0009 BFGS: 236 15:49:11 -316.922876 0.0009 BFGS: 237 15:49:11 -316.922877 0.0013 BFGS: 238 15:49:11 -316.922875 0.0017 BFGS: 239 15:49:11 -316.922867 0.0019 BFGS: 240 15:49:11 -316.922857 0.0014 BFGS: 241 15:49:11 -316.922849 0.0010 BFGS: 242 15:49:11 -316.922845 0.0009 BFGS: 243 15:49:11 -316.922842 0.0010 BFGS: 244 15:49:11 -316.922843 0.0011 BFGS: 245 15:49:12 -316.922847 0.0008 BFGS: 246 15:49:12 -316.922850 0.0006 BFGS: 247 15:49:12 -316.922854 0.0004 BFGS: 248 15:49:12 -316.922860 0.0007 BFGS: 249 15:49:12 -316.922868 0.0011 BFGS: 250 15:49:12 -316.922876 0.0012 BFGS: 251 15:49:12 -316.922878 0.0009 BFGS: 252 15:49:12 -316.922876 0.0006 BFGS: 253 15:49:12 -316.922875 0.0004 BFGS: 254 15:49:12 -316.922874 0.0004 BFGS: 255 15:49:12 -316.922875 0.0003 BFGS: 256 15:49:12 -316.922876 0.0003 BFGS: 257 15:49:12 -316.922877 0.0003 BFGS: 258 15:49:12 -316.922878 0.0003 BFGS: 259 15:49:12 -316.922880 0.0003 BFGS: 260 15:49:12 -316.922880 0.0003 BFGS: 261 15:49:12 -316.922880 0.0003 BFGS: 262 15:49:12 -316.922880 0.0003 BFGS: 263 15:49:12 -316.922879 0.0004 BFGS: 264 15:49:12 -316.922879 0.0004 BFGS: 265 15:49:12 -316.922879 0.0004 BFGS: 266 15:49:12 -316.922879 0.0004 BFGS: 267 15:49:12 -316.922879 0.0003 BFGS: 268 15:49:13 -316.922879 0.0003 BFGS: 269 15:49:13 -316.922877 0.0004 BFGS: 270 15:49:13 -316.922875 0.0004 BFGS: 271 15:49:13 -316.922871 0.0003 BFGS: 272 15:49:13 -316.922869 0.0003 BFGS: 273 15:49:13 -316.922868 0.0004 BFGS: 274 15:49:13 -316.922868 0.0004 BFGS: 275 15:49:13 -316.922868 0.0005 BFGS: 276 15:49:13 -316.922870 0.0005 BFGS: 277 15:49:13 -316.922873 0.0005 BFGS: 278 15:49:13 -316.922875 0.0004 BFGS: 279 15:49:13 -316.922876 0.0003 BFGS: 280 15:49:13 -316.922876 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15:55:49 -316.922859 0.0000 BFGS: 9969 15:55:49 -316.922859 0.0000 BFGS: 9970 15:55:50 -316.922859 0.0000 BFGS: 9971 15:55:50 -316.922859 0.0000 BFGS: 9972 15:55:50 -316.922859 0.0000 BFGS: 9973 15:55:50 -316.922859 0.0000 BFGS: 9974 15:55:50 -316.922859 0.0000 BFGS: 9975 15:55:50 -316.922859 0.0000 BFGS: 9976 15:55:50 -316.922859 0.0000 BFGS: 9977 15:55:50 -316.922859 0.0000 BFGS: 9978 15:55:50 -316.922859 0.0000 BFGS: 9979 15:55:50 -316.922859 0.0000 BFGS: 9980 15:55:50 -316.922859 0.0000 BFGS: 9981 15:55:50 -316.922859 0.0000 BFGS: 9982 15:55:50 -316.922859 0.0000 BFGS: 9983 15:55:50 -316.922859 0.0000 BFGS: 9984 15:55:50 -316.922859 0.0000 BFGS: 9985 15:55:50 -316.922859 0.0000 BFGS: 9986 15:55:50 -316.922859 0.0000 BFGS: 9987 15:55:50 -316.922859 0.0000 BFGS: 9988 15:55:50 -316.922859 0.0000 BFGS: 9989 15:55:50 -316.922859 0.0000 BFGS: 9990 15:55:50 -316.922859 0.0000 BFGS: 9991 15:55:50 -316.922859 0.0000 BFGS: 9992 15:55:50 -316.922859 0.0000 BFGS: 9993 15:55:50 -316.922859 0.0000 BFGS: 9994 15:55:50 -316.922859 0.0000 BFGS: 9995 15:55:50 -316.922859 0.0000 BFGS: 9996 15:55:50 -316.922859 0.0000 BFGS: 9997 15:55:50 -316.922859 0.0000 BFGS: 9998 15:55:50 -316.922859 0.0000 BFGS: 9999 15:55:50 -316.922859 0.0000 BFGS: 10000 15:55:50 -316.922859 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.97096181586124e-07 eV/Angstrom Maximum stress component: 7.512836461192281e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23648665 0.35905891 0.68797642] [0.76351335 0.64094109 0.31202358] [0.50932483 0.86976617 0.0578373 ] [0.49067517 0.13023383 0.9421627 ] [0.31551491 0.6942244 0.95827621] [0.68448509 0.3057756 0.04172379] [0.13152072 0.50873089 0.87763775] [0.86847928 0.49126911 0.12236225] [0.42820731 0.80429905 0.69694215] [0.57179269 0.19570095 0.30305785] [0.35055956 0.00433297 0.64585306] [0.64944044 0.99566703 0.35414694] [0.41466489 0.8869813 0.37046351] [0.58533511 0.1130187 0.62953649] [0.99492693 0.61843265 0.42773709] [0.00507307 0.38156735 0.57226291] [0.17537621 0.62723889 0.218328 ] [0.82462379 0.37276111 0.781672 ] [0.20098006 0.55844561 0.55192464] [0.79901994 0.44155439 0.44807536] [0.20697278 0.78728303 0.50696646] [0.79302722 0.21271697 0.49303354] [0.45934773 0.33186674 0.09010242] [0.54065227 0.66813326 0.90989758] [0.32501385 0.49762232 0.11467212] [0.67498615 0.50237768 0.88532788] [0.42679347 0.24658337 0.66006641] [0.57320653 0.75341663 0.33993359] [0.46218986 0.48111679 0.68081327] [0.53781014 0.51888321 0.31918673] [0.34579205 0.35693776 0.38413383] [0.65420795 0.64306224 0.61586617] [0.36545116 0.35722143 0.60509054] [0.63454884 0.64277857 0.39490946] [0.41475339 0.42495605 0.2246438 ] [0.58524661 0.57504395 0.7753562 ] [0.14460443 0.65028891 0.42547703] [0.85539557 0.34971109 0.57452297] [0.34629884 0.86979323 0.55457559] [0.65370116 0.13020677 0.44542441] [0.14194477 0.45107348 0.6739435 ] [0.85805523 0.54892652 0.3260565 ] [0.2331216 0.58104158 0.04309309] [0.7668784 0.41895842 0.95690691] [0.44852465 0.75978917 0.90149113] [0.55147535 0.24021083 0.09850887] [0.5400041 0.87804052 0.28098904] [0.4599959 0.12195948 0.71901096]] cellpar = Cell([[10.960326712846948, 0.2149434152583002, -0.016955729878328944], [-2.626177024365519, 10.92227798137063, 0.1903641653958484], [-0.789347482168287, -0.7215907303111697, 7.190048153185981]]) forces = [[-2.76594019e-08 4.07708854e-08 -1.73430369e-09] [ 2.76594019e-08 -4.07708854e-08 1.73430369e-09] [ 1.20849979e-08 1.73851916e-08 8.21540529e-08] [-1.20849979e-08 -1.73851916e-08 -8.21540529e-08] [-2.18604314e-07 -1.55066562e-08 -5.54945934e-09] [ 2.18604314e-07 1.55066562e-08 5.54945934e-09] [-1.86678823e-08 -1.72013516e-08 -8.41628049e-08] [ 1.86678823e-08 1.72013516e-08 8.41628049e-08] [-8.35292368e-08 2.73873904e-08 -1.77103130e-07] [ 8.35292368e-08 -2.73873904e-08 1.77103130e-07] [ 1.32043508e-08 -5.38872824e-08 -3.44850658e-08] [-1.32043508e-08 5.38872824e-08 3.44850658e-08] [-6.04261349e-08 -5.01115506e-08 5.09458752e-08] [ 6.04261349e-08 5.01115506e-08 -5.09458752e-08] [-1.34833133e-08 -5.01417879e-08 -3.42223336e-08] [ 1.34833133e-08 5.01417879e-08 3.42223336e-08] [-6.06392351e-08 1.63983420e-08 2.54080793e-08] [ 6.06392351e-08 -1.63983420e-08 -2.54080793e-08] [-4.04010932e-08 -5.35508450e-08 3.06805789e-08] [ 4.04010932e-08 5.35508450e-08 -3.06805789e-08] [ 1.38662043e-08 -4.23796789e-09 2.64932901e-09] [-1.38662043e-08 4.23796789e-09 -2.64932901e-09] [-1.35496147e-07 1.41590192e-07 -8.81449753e-08] [ 1.35496147e-07 -1.41590192e-07 8.81449753e-08] [ 6.77271940e-09 -2.99468023e-09 -1.52467120e-08] [-6.77271940e-09 2.99468023e-09 1.52467120e-08] [-5.85716970e-08 8.59770316e-08 8.18731788e-10] [ 5.85716970e-08 -8.59770316e-08 -8.18731788e-10] [-3.14190055e-08 -6.90638808e-08 1.41461661e-08] [ 3.14190055e-08 6.90638808e-08 -1.41461661e-08] [ 3.20280662e-08 5.74451517e-08 7.90546767e-08] [-3.20280662e-08 -5.74451517e-08 -7.90546767e-08] [ 1.39806781e-07 2.13385646e-08 -9.83368986e-08] [-1.39806781e-07 -2.13385646e-08 9.83368986e-08] [-8.14327136e-08 3.70741432e-08 1.53384911e-07] [ 8.14327136e-08 -3.70741432e-08 -1.53384911e-07] [-4.61924475e-09 5.07265246e-08 4.43089817e-08] [ 4.61924475e-09 -5.07265246e-08 -4.43089817e-08] [ 7.21734930e-08 1.20310689e-07 6.28342041e-08] [-7.21734930e-08 -1.20310689e-07 -6.28342041e-08] [-1.14108997e-08 -1.27217234e-08 -1.26756248e-08] [ 1.14108997e-08 1.27217234e-08 1.26756248e-08] [ 7.91608103e-08 -2.11890662e-07 9.59211554e-08] [-7.91608103e-08 2.11890662e-07 -9.59211554e-08] [ 1.38101391e-07 2.97096182e-07 -1.29221568e-08] [-1.38101391e-07 -2.97096182e-07 1.29221568e-08] [ 2.56698818e-08 9.15828869e-08 -2.97574283e-08] [-2.56698818e-08 -9.15828869e-08 2.97574283e-08]] stress = [-6.96255428e-10 4.53799889e-10 5.24002318e-10 3.55558574e-10 7.51283646e-10 -1.26570369e-10] energy per atom = -6.506546464156412 =============================================== ==== 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 15:55:52 -224.256320 283.1188 BFGS: 1 15:55:52 -261.172982 140.0714 BFGS: 2 15:55:52 -260.114848 90.2329 BFGS: 3 15:55:52 -259.524364 106.6268 BFGS: 4 15:55:52 -251.265127 143.7963 BFGS: 5 15:55:52 -255.244027 116.5436 BFGS: 6 15:55:52 -247.437119 108.1953 BFGS: 7 15:55:52 -252.498558 65.3986 BFGS: 8 15:55:52 -252.772952 123.8718 BFGS: 9 15:55:52 -246.534429 151.4126 BFGS: 10 15:55:52 -263.325330 111.3233 BFGS: 11 15:55:52 -262.176701 109.0922 BFGS: 12 15:55:52 -270.717589 24.8384 BFGS: 13 15:55:52 -269.567181 133.9697 BFGS: 14 15:55:52 -274.203379 105.2392 BFGS: 15 15:55:52 -277.206622 57.0662 BFGS: 16 15:55:52 -280.409401 61.0285 BFGS: 17 15:55:52 -282.974524 28.8371 BFGS: 18 15:55:52 -285.244697 27.4996 BFGS: 19 15:55:52 -287.716552 37.5033 BFGS: 20 15:55:52 -290.245820 38.2810 BFGS: 21 15:55:53 -292.158869 10.2925 BFGS: 22 15:55:53 -293.462450 12.1172 BFGS: 23 15:55:53 -294.750211 10.8588 BFGS: 24 15:55:53 -295.838870 10.7805 BFGS: 25 15:55:53 -296.843345 10.3888 BFGS: 26 15:55:53 -297.735718 10.2079 BFGS: 27 15:55:53 -298.538298 9.7947 BFGS: 28 15:55:53 -299.262984 9.3930 BFGS: 29 15:55:53 -299.914688 8.9793 BFGS: 30 15:55:53 -300.501422 8.5248 BFGS: 31 15:55:53 -300.836266 24.9629 BFGS: 32 15:55:53 -301.292083 8.6564 BFGS: 33 15:55:53 -301.559868 8.2305 BFGS: 34 15:55:53 -301.814570 7.8048 BFGS: 35 15:55:53 -302.045631 7.3935 BFGS: 36 15:55:53 -302.261983 7.6355 BFGS: 37 15:55:53 -302.469712 8.2627 BFGS: 38 15:55:53 -302.675099 8.5976 BFGS: 39 15:55:53 -302.880752 7.6484 BFGS: 40 15:55:53 -303.081924 6.4474 BFGS: 41 15:55:53 -303.352737 9.5326 BFGS: 42 15:55:53 -303.238145 48.8040 BFGS: 43 15:55:53 -304.048189 10.2253 BFGS: 44 15:55:53 -303.985456 12.5993 BFGS: 45 15:55:53 -304.579237 9.1643 BFGS: 46 15:55:53 -304.766541 16.7857 BFGS: 47 15:55:53 -304.571738 21.8036 BFGS: 48 15:55:53 -305.049138 15.9757 BFGS: 49 15:55:53 -305.109801 15.2318 BFGS: 50 15:55:53 -305.507614 10.3211 BFGS: 51 15:55:53 -305.759197 12.3740 BFGS: 52 15:55:53 -305.946233 11.7854 BFGS: 53 15:55:53 -306.109788 8.6741 BFGS: 54 15:55:53 -306.258698 9.3502 BFGS: 55 15:55:53 -306.231376 21.4245 BFGS: 56 15:55:53 -306.063115 8.2033 BFGS: 57 15:55:53 -306.400831 10.7066 BFGS: 58 15:55:53 -306.460626 3.6613 BFGS: 59 15:55:53 -306.512943 5.6631 BFGS: 60 15:55:54 -306.584740 6.1802 BFGS: 61 15:55:54 -306.631554 5.9722 BFGS: 62 15:55:54 -306.682250 4.4078 BFGS: 63 15:55:54 -306.693733 4.9500 BFGS: 64 15:55:54 -306.729689 5.1511 BFGS: 65 15:55:54 -306.762604 8.0221 BFGS: 66 15:55:54 -306.787912 3.7246 BFGS: 67 15:55:54 -306.811341 2.7018 BFGS: 68 15:55:54 -306.831292 2.7220 BFGS: 69 15:55:54 -306.841791 1.5034 BFGS: 70 15:55:54 -306.857059 1.8240 BFGS: 71 15:55:54 -306.870899 2.7854 BFGS: 72 15:55:54 -306.884224 2.9975 BFGS: 73 15:55:54 -306.899039 2.9839 BFGS: 74 15:55:54 -306.918786 2.4128 BFGS: 75 15:55:54 -306.938860 3.1002 BFGS: 76 15:55:54 -306.960438 3.7957 BFGS: 77 15:55:54 -306.985392 3.8928 BFGS: 78 15:55:54 -307.005853 2.1227 BFGS: 79 15:55:54 -307.024370 1.9611 BFGS: 80 15:55:54 -307.036556 1.7885 BFGS: 81 15:55:54 -307.050321 2.9364 BFGS: 82 15:55:54 -307.057580 2.4795 BFGS: 83 15:55:54 -307.067044 2.0270 BFGS: 84 15:55:54 -307.074269 1.3067 BFGS: 85 15:55:54 -307.080607 1.6180 BFGS: 86 15:55:54 -307.085316 1.4459 BFGS: 87 15:55:54 -307.089553 1.3052 BFGS: 88 15:55:54 -307.093596 1.2648 BFGS: 89 15:55:54 -307.097416 1.4732 BFGS: 90 15:55:54 -307.101994 1.5944 BFGS: 91 15:55:54 -307.106958 1.6042 BFGS: 92 15:55:54 -307.113418 1.5632 BFGS: 93 15:55:54 -307.121005 1.6267 BFGS: 94 15:55:54 -307.126765 1.6183 BFGS: 95 15:55:54 -307.135140 1.5941 BFGS: 96 15:55:54 -307.140768 1.6966 BFGS: 97 15:55:54 -307.147686 1.5004 BFGS: 98 15:55:54 -307.153442 1.6923 BFGS: 99 15:55:54 -307.159237 1.4206 BFGS: 100 15:55:54 -307.163324 1.2792 BFGS: 101 15:55:54 -307.171845 1.1628 BFGS: 102 15:55:54 -307.179108 1.2250 BFGS: 103 15:55:54 -307.190496 1.1596 BFGS: 104 15:55:54 -307.202532 1.0885 BFGS: 105 15:55:54 -307.218182 2.0988 BFGS: 106 15:55:54 -307.226642 3.1769 BFGS: 107 15:55:54 -307.242500 4.9063 BFGS: 108 15:55:55 -307.322189 5.0126 BFGS: 109 15:55:55 -307.021452 44.5261 BFGS: 110 15:55:55 -307.361003 6.4057 BFGS: 111 15:55:55 -307.355730 7.0659 BFGS: 112 15:55:55 -307.369176 5.8450 BFGS: 113 15:55:55 -307.388773 8.7818 BFGS: 114 15:55:55 -307.415411 2.2471 BFGS: 115 15:55:55 -307.423408 2.3736 BFGS: 116 15:55:55 -307.432681 1.6131 BFGS: 117 15:55:55 -307.439713 2.3734 BFGS: 118 15:55:55 -307.447207 1.7192 BFGS: 119 15:55:55 -307.455388 1.7050 BFGS: 120 15:55:55 -307.463118 1.2218 BFGS: 121 15:55:55 -307.471038 1.0853 BFGS: 122 15:55:55 -307.475620 1.5136 BFGS: 123 15:55:55 -307.479849 0.9131 BFGS: 124 15:55:55 -307.484533 0.8516 BFGS: 125 15:55:55 -307.489395 0.8648 BFGS: 126 15:55:55 -307.493339 0.8580 BFGS: 127 15:55:55 -307.497006 0.8741 BFGS: 128 15:55:55 -307.500634 1.1976 BFGS: 129 15:55:55 -307.503781 1.4267 BFGS: 130 15:55:55 -307.506753 0.9275 BFGS: 131 15:55:55 -307.509260 0.9179 BFGS: 132 15:55:55 -307.511692 0.5689 BFGS: 133 15:55:55 -307.514390 0.6521 BFGS: 134 15:55:55 -307.517403 0.6788 BFGS: 135 15:55:55 -307.521714 0.7335 BFGS: 136 15:55:55 -307.527091 0.8644 BFGS: 137 15:55:56 -307.532542 0.9487 BFGS: 138 15:55:56 -307.536896 0.7895 BFGS: 139 15:55:56 -307.540540 1.4570 BFGS: 140 15:55:56 -307.543983 0.9329 BFGS: 141 15:55:56 -307.547493 0.7184 BFGS: 142 15:55:56 -307.551383 0.6571 BFGS: 143 15:55:56 -307.554270 0.8115 BFGS: 144 15:55:56 -307.557176 0.9337 BFGS: 145 15:55:56 -307.559506 1.1071 BFGS: 146 15:55:56 -307.561984 1.0031 BFGS: 147 15:55:56 -307.564678 1.0964 BFGS: 148 15:55:56 -307.568366 0.7383 BFGS: 149 15:55:56 -307.571335 0.8116 BFGS: 150 15:55:56 -307.574450 0.6861 BFGS: 151 15:55:56 -307.576333 0.6684 BFGS: 152 15:55:56 -307.578345 0.7095 BFGS: 153 15:55:56 -307.581118 0.6291 BFGS: 154 15:55:56 -307.584022 0.8066 BFGS: 155 15:55:56 -307.588758 0.9417 BFGS: 156 15:55:56 -307.593916 0.9819 BFGS: 157 15:55:56 -307.598590 0.9144 BFGS: 158 15:55:56 -307.603789 1.0562 BFGS: 159 15:55:56 -307.608725 0.7625 BFGS: 160 15:55:56 -307.615635 1.7296 BFGS: 161 15:55:56 -307.619378 0.7910 BFGS: 162 15:55:56 -307.624441 0.7006 BFGS: 163 15:55:56 -307.626999 1.6036 BFGS: 164 15:55:56 -307.630538 0.8503 BFGS: 165 15:55:56 -307.633487 0.6465 BFGS: 166 15:55:56 -307.637047 0.8924 BFGS: 167 15:55:56 -307.638746 1.1236 BFGS: 168 15:55:56 -307.641400 1.0994 BFGS: 169 15:55:57 -307.643638 0.8311 BFGS: 170 15:55:57 -307.644810 0.5162 BFGS: 171 15:55:57 -307.645569 0.3628 BFGS: 172 15:55:57 -307.646280 0.4664 BFGS: 173 15:55:57 -307.647158 0.6362 BFGS: 174 15:55:57 -307.647976 0.5045 BFGS: 175 15:55:57 -307.648735 0.4073 BFGS: 176 15:55:57 -307.649536 0.4421 BFGS: 177 15:55:57 -307.649943 0.3833 BFGS: 178 15:55:57 -307.650288 0.3080 BFGS: 179 15:55:57 -307.650562 0.2976 BFGS: 180 15:55:57 -307.651076 0.3038 BFGS: 181 15:55:57 -307.651598 0.4048 BFGS: 182 15:55:57 -307.652177 0.4343 BFGS: 183 15:55:57 -307.652644 0.4663 BFGS: 184 15:55:57 -307.652966 0.4046 BFGS: 185 15:55:57 -307.653112 0.3473 BFGS: 186 15:55:57 -307.653262 0.3354 BFGS: 187 15:55:57 -307.653540 0.3368 BFGS: 188 15:55:57 -307.654114 0.3879 BFGS: 189 15:55:57 -307.654971 0.4371 BFGS: 190 15:55:57 -307.656100 0.4185 BFGS: 191 15:55:57 -307.657264 0.3305 BFGS: 192 15:55:57 -307.658459 0.3900 BFGS: 193 15:55:57 -307.659238 0.3115 BFGS: 194 15:55:57 -307.659734 0.3167 BFGS: 195 15:55:57 -307.659988 0.3693 BFGS: 196 15:55:57 -307.660340 0.3178 BFGS: 197 15:55:57 -307.660846 0.2458 BFGS: 198 15:55:57 -307.661478 0.2930 BFGS: 199 15:55:57 -307.662109 0.3093 BFGS: 200 15:55:57 -307.662698 0.2753 BFGS: 201 15:55:57 -307.663227 0.3151 BFGS: 202 15:55:57 -307.663659 0.3190 BFGS: 203 15:55:57 -307.664021 0.2955 BFGS: 204 15:55:57 -307.664423 0.2768 BFGS: 205 15:55:57 -307.664991 0.2252 BFGS: 206 15:55:57 -307.665791 0.2688 BFGS: 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602 15:56:05 -307.770522 0.0626 BFGS: 603 15:56:05 -307.770531 0.0642 BFGS: 604 15:56:05 -307.770540 0.0651 BFGS: 605 15:56:05 -307.770550 0.0672 BFGS: 606 15:56:05 -307.770559 0.0678 BFGS: 607 15:56:06 -307.770569 0.0702 BFGS: 608 15:56:06 -307.770579 0.0710 BFGS: 609 15:56:06 -307.770589 0.0732 BFGS: 610 15:56:06 -307.770600 0.0746 BFGS: 611 15:56:06 -307.770610 0.0763 BFGS: 612 15:56:06 -307.770621 0.0784 BFGS: 613 15:56:06 -307.770633 0.0798 BFGS: 614 15:56:06 -307.770644 0.0823 BFGS: 615 15:56:06 -307.770656 0.0834 BFGS: 616 15:56:06 -307.770668 0.0868 BFGS: 617 15:56:06 -307.770680 0.0874 BFGS: 618 15:56:06 -307.770692 0.0912 BFGS: 619 15:56:06 -307.770705 0.0928 BFGS: 620 15:56:06 -307.770718 0.0958 BFGS: 621 15:56:06 -307.770732 0.0982 BFGS: 622 15:56:06 -307.770745 0.1009 BFGS: 623 15:56:06 -307.770759 0.1039 BFGS: 624 15:56:06 -307.770774 0.1064 BFGS: 625 15:56:06 -307.770788 0.1101 BFGS: 626 15:56:06 -307.770803 0.1122 BFGS: 627 15:56:06 -307.770818 0.1168 BFGS: 628 15:56:06 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0.2206 BFGS: 655 15:56:06 -307.771382 0.2260 BFGS: 656 15:56:06 -307.771408 0.2285 BFGS: 657 15:56:07 -307.771436 0.2324 BFGS: 658 15:56:07 -307.771462 0.2362 BFGS: 659 15:56:07 -307.771492 0.2378 BFGS: 660 15:56:07 -307.771519 0.2444 BFGS: 661 15:56:07 -307.771550 0.2426 BFGS: 662 15:56:07 -307.771579 0.2499 BFGS: 663 15:56:07 -307.771610 0.2494 BFGS: 664 15:56:07 -307.771641 0.2540 BFGS: 665 15:56:07 -307.771672 0.2557 BFGS: 666 15:56:07 -307.771706 0.2577 BFGS: 667 15:56:07 -307.771738 0.2613 BFGS: 668 15:56:07 -307.771773 0.2612 BFGS: 669 15:56:07 -307.771807 0.2663 BFGS: 670 15:56:07 -307.771842 0.2647 BFGS: 671 15:56:07 -307.771879 0.2698 BFGS: 672 15:56:07 -307.771915 0.2695 BFGS: 673 15:56:07 -307.771953 0.2715 BFGS: 674 15:56:07 -307.771991 0.2742 BFGS: 675 15:56:07 -307.772030 0.2724 BFGS: 676 15:56:07 -307.772069 0.2790 BFGS: 677 15:56:07 -307.772110 0.2737 BFGS: 678 15:56:07 -307.772150 0.2815 BFGS: 679 15:56:07 -307.772193 0.2787 BFGS: 680 15:56:07 -307.772234 0.2822 BFGS: 681 15:56:07 -307.772278 0.2832 BFGS: 682 15:56:07 -307.772321 0.2839 BFGS: 683 15:56:07 -307.772367 0.2856 BFGS: 684 15:56:07 -307.772411 0.2861 BFGS: 685 15:56:07 -307.772458 0.2867 BFGS: 686 15:56:07 -307.772504 0.2884 BFGS: 687 15:56:07 -307.772552 0.2874 BFGS: 688 15:56:07 -307.772600 0.2898 BFGS: 689 15:56:07 -307.772649 0.2879 BFGS: 690 15:56:07 -307.772700 0.2908 BFGS: 691 15:56:07 -307.772749 0.2874 BFGS: 692 15:56:07 -307.772801 0.2918 BFGS: 693 15:56:07 -307.772852 0.2873 BFGS: 694 15:56:07 -307.772904 0.2905 BFGS: 695 15:56:07 -307.772958 0.2878 BFGS: 696 15:56:07 -307.773010 0.2886 BFGS: 697 15:56:07 -307.773066 0.2880 BFGS: 698 15:56:07 -307.773121 0.2862 BFGS: 699 15:56:07 -307.773176 0.2881 BFGS: 700 15:56:07 -307.773233 0.2834 BFGS: 701 15:56:07 -307.773288 0.2863 BFGS: 702 15:56:07 -307.773348 0.2820 BFGS: 703 15:56:07 -307.773404 0.2837 BFGS: 704 15:56:07 -307.773465 0.2798 BFGS: 705 15:56:07 -307.773521 0.2807 BFGS: 706 15:56:07 -307.773584 0.2785 BFGS: 707 15:56:08 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0.2080 BFGS: 734 15:56:08 -307.775395 0.1990 BFGS: 735 15:56:08 -307.775458 0.2035 BFGS: 736 15:56:08 -307.775527 0.1930 BFGS: 737 15:56:08 -307.775592 0.1959 BFGS: 738 15:56:08 -307.775658 0.1879 BFGS: 739 15:56:08 -307.775724 0.1895 BFGS: 740 15:56:08 -307.775789 0.1823 BFGS: 741 15:56:08 -307.775856 0.1830 BFGS: 742 15:56:08 -307.775920 0.1770 BFGS: 743 15:56:08 -307.775986 0.1762 BFGS: 744 15:56:08 -307.776051 0.1709 BFGS: 745 15:56:08 -307.776114 0.1700 BFGS: 746 15:56:08 -307.776180 0.1642 BFGS: 747 15:56:08 -307.776243 0.1638 BFGS: 748 15:56:08 -307.776308 0.1575 BFGS: 749 15:56:08 -307.776370 0.1575 BFGS: 750 15:56:08 -307.776435 0.1507 BFGS: 751 15:56:08 -307.776496 0.1510 BFGS: 752 15:56:08 -307.776559 0.1533 BFGS: 753 15:56:08 -307.776621 0.1471 BFGS: 754 15:56:08 -307.776683 0.1556 BFGS: 755 15:56:08 -307.776743 0.1507 BFGS: 756 15:56:08 -307.776804 0.1573 BFGS: 757 15:56:09 -307.776864 0.1545 BFGS: 758 15:56:09 -307.776924 0.1584 BFGS: 759 15:56:09 -307.776983 0.1591 BFGS: 760 15:56:09 -307.777041 0.1595 BFGS: 761 15:56:09 -307.777100 0.1624 BFGS: 762 15:56:09 -307.777157 0.1619 BFGS: 763 15:56:09 -307.777214 0.1644 BFGS: 764 15:56:09 -307.777270 0.1648 BFGS: 765 15:56:09 -307.777325 0.1660 BFGS: 766 15:56:09 -307.777382 0.1678 BFGS: 767 15:56:09 -307.777433 0.1678 BFGS: 768 15:56:09 -307.777492 0.1699 BFGS: 769 15:56:09 -307.777539 0.1710 BFGS: 770 15:56:09 -307.777596 0.1708 BFGS: 771 15:56:09 -307.777644 0.1736 BFGS: 772 15:56:09 -307.777696 0.1724 BFGS: 773 15:56:09 -307.777745 0.1751 BFGS: 774 15:56:09 -307.777795 0.1753 BFGS: 775 15:56:09 -307.777843 0.1758 BFGS: 776 15:56:09 -307.777891 0.1780 BFGS: 777 15:56:09 -307.777938 0.1766 BFGS: 778 15:56:09 -307.777985 0.1804 BFGS: 779 15:56:09 -307.778031 0.1772 BFGS: 780 15:56:09 -307.778075 0.1827 BFGS: 781 15:56:09 -307.778121 0.1776 BFGS: 782 15:56:09 -307.778163 0.1844 BFGS: 783 15:56:09 -307.778208 0.1798 BFGS: 784 15:56:09 -307.778248 0.1840 BFGS: 785 15:56:09 -307.778292 0.1829 BFGS: 786 15:56:09 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0.1815 BFGS: 813 15:56:10 -307.779216 0.1779 BFGS: 814 15:56:10 -307.779240 0.1800 BFGS: 815 15:56:10 -307.779268 0.1746 BFGS: 816 15:56:10 -307.779290 0.1770 BFGS: 817 15:56:10 -307.779320 0.1717 BFGS: 818 15:56:10 -307.779339 0.1718 BFGS: 819 15:56:10 -307.779370 0.1701 BFGS: 820 15:56:10 -307.779390 0.1654 BFGS: 821 15:56:10 -307.779418 0.1663 BFGS: 822 15:56:10 -307.779440 0.1595 BFGS: 823 15:56:10 -307.779468 0.1594 BFGS: 824 15:56:10 -307.779491 0.1553 BFGS: 825 15:56:10 -307.779518 0.1490 BFGS: 826 15:56:10 -307.779544 0.1497 BFGS: 827 15:56:10 -307.779571 0.1387 BFGS: 828 15:56:10 -307.779599 0.1416 BFGS: 829 15:56:10 -307.779628 0.1294 BFGS: 830 15:56:10 -307.779658 0.1325 BFGS: 831 15:56:10 -307.779688 0.1330 BFGS: 832 15:56:10 -307.779722 0.1303 BFGS: 833 15:56:10 -307.779754 0.1348 BFGS: 834 15:56:10 -307.779792 0.1275 BFGS: 835 15:56:10 -307.779825 0.1318 BFGS: 836 15:56:10 -307.779871 0.1269 BFGS: 837 15:56:10 -307.779903 0.1206 BFGS: 838 15:56:10 -307.779955 0.1314 BFGS: 839 15:56:10 -307.779992 0.1093 BFGS: 840 15:56:10 -307.780045 0.1333 BFGS: 841 15:56:10 -307.780093 0.1131 BFGS: 842 15:56:10 -307.780160 0.1419 BFGS: 843 15:56:10 -307.780187 0.1734 BFGS: 844 15:56:10 -307.780245 0.1782 BFGS: 845 15:56:10 -307.780280 0.1712 BFGS: 846 15:56:10 -307.780319 0.1782 BFGS: 847 15:56:10 -307.780355 0.1695 BFGS: 848 15:56:10 -307.780393 0.1661 BFGS: 849 15:56:10 -307.780428 0.1583 BFGS: 850 15:56:10 -307.780463 0.1498 BFGS: 851 15:56:10 -307.780494 0.1417 BFGS: 852 15:56:10 -307.780525 0.1369 BFGS: 853 15:56:10 -307.780553 0.1320 BFGS: 854 15:56:10 -307.780579 0.1269 BFGS: 855 15:56:10 -307.780603 0.1212 BFGS: 856 15:56:11 -307.780625 0.1162 BFGS: 857 15:56:11 -307.780646 0.1097 BFGS: 858 15:56:11 -307.780664 0.1050 BFGS: 859 15:56:11 -307.780681 0.0977 BFGS: 860 15:56:11 -307.780696 0.0935 BFGS: 861 15:56:11 -307.780711 0.0852 BFGS: 862 15:56:11 -307.780723 0.0819 BFGS: 863 15:56:11 -307.780735 0.0727 BFGS: 864 15:56:11 -307.780745 0.0703 BFGS: 865 15:56:11 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0.0934 BFGS: 892 15:56:11 -307.781170 0.1233 BFGS: 893 15:56:11 -307.781186 0.0373 BFGS: 894 15:56:11 -307.781213 0.0440 BFGS: 895 15:56:11 -307.781228 0.0341 BFGS: 896 15:56:11 -307.781240 0.0422 BFGS: 897 15:56:11 -307.781245 0.0345 BFGS: 898 15:56:11 -307.781252 0.0453 BFGS: 899 15:56:11 -307.781262 0.0540 BFGS: 900 15:56:11 -307.781272 0.0445 BFGS: 901 15:56:11 -307.781270 0.0448 BFGS: 902 15:56:11 -307.781271 0.0196 BFGS: 903 15:56:11 -307.781267 0.0225 BFGS: 904 15:56:11 -307.781263 0.0421 BFGS: 905 15:56:11 -307.781258 0.0422 BFGS: 906 15:56:12 -307.781253 0.0325 BFGS: 907 15:56:12 -307.781254 0.0338 BFGS: 908 15:56:12 -307.781256 0.0510 BFGS: 909 15:56:12 -307.781269 0.0520 BFGS: 910 15:56:12 -307.781280 0.0464 BFGS: 911 15:56:12 -307.781293 0.0325 BFGS: 912 15:56:12 -307.781300 0.0369 BFGS: 913 15:56:12 -307.781307 0.0425 BFGS: 914 15:56:12 -307.781309 0.0476 BFGS: 915 15:56:12 -307.781311 0.0455 BFGS: 916 15:56:12 -307.781307 0.0531 BFGS: 917 15:56:12 -307.781305 0.0383 BFGS: 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0.1292 BFGS: 971 15:56:13 -307.781285 0.1262 BFGS: 972 15:56:13 -307.781285 0.1404 BFGS: 973 15:56:13 -307.781288 0.1429 BFGS: 974 15:56:13 -307.781290 0.1533 BFGS: 975 15:56:13 -307.781293 0.1619 BFGS: 976 15:56:13 -307.781297 0.1718 BFGS: 977 15:56:13 -307.781303 0.1806 BFGS: 978 15:56:13 -307.781310 0.1908 BFGS: 979 15:56:13 -307.781319 0.1992 BFGS: 980 15:56:13 -307.781328 0.2104 BFGS: 981 15:56:13 -307.781342 0.2172 BFGS: 982 15:56:13 -307.781355 0.2308 BFGS: 983 15:56:13 -307.781373 0.2388 BFGS: 984 15:56:13 -307.781390 0.2565 BFGS: 985 15:56:13 -307.781414 0.2751 BFGS: 986 15:56:13 -307.781438 0.2938 BFGS: 987 15:56:13 -307.781468 0.3132 BFGS: 988 15:56:13 -307.781498 0.3326 BFGS: 989 15:56:13 -307.781535 0.3530 BFGS: 990 15:56:13 -307.781569 0.3728 BFGS: 991 15:56:13 -307.781610 0.3942 BFGS: 992 15:56:13 -307.781652 0.4145 BFGS: 993 15:56:13 -307.781697 0.4357 BFGS: 994 15:56:13 -307.781745 0.4566 BFGS: 995 15:56:13 -307.781793 0.4774 BFGS: 996 15:56:13 -307.781846 0.4990 BFGS: 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0.9366 BFGS: 1023 15:56:14 -307.784168 0.9424 BFGS: 1024 15:56:14 -307.784299 0.9555 BFGS: 1025 15:56:14 -307.784432 0.9613 BFGS: 1026 15:56:14 -307.784571 0.9704 BFGS: 1027 15:56:14 -307.784708 0.9791 BFGS: 1028 15:56:14 -307.784859 0.9825 BFGS: 1029 15:56:14 -307.784991 0.9940 BFGS: 1030 15:56:14 -307.785152 0.9986 BFGS: 1031 15:56:14 -307.785293 1.0020 BFGS: 1032 15:56:14 -307.785453 1.0118 BFGS: 1033 15:56:14 -307.785604 1.0113 BFGS: 1034 15:56:14 -307.785769 1.0196 BFGS: 1035 15:56:14 -307.785924 1.0203 BFGS: 1036 15:56:14 -307.786098 1.0249 BFGS: 1037 15:56:14 -307.786257 1.0277 BFGS: 1038 15:56:14 -307.786436 1.0283 BFGS: 1039 15:56:14 -307.786604 1.0327 BFGS: 1040 15:56:14 -307.786783 1.0306 BFGS: 1041 15:56:14 -307.786963 1.0361 BFGS: 1042 15:56:14 -307.787142 1.0314 BFGS: 1043 15:56:14 -307.787331 1.0369 BFGS: 1044 15:56:14 -307.787515 1.0328 BFGS: 1045 15:56:14 -307.787709 1.0358 BFGS: 1046 15:56:14 -307.787900 1.0313 BFGS: 1047 15:56:14 -307.788099 1.0361 BFGS: 1048 15:56:14 -307.788297 1.0261 BFGS: 1049 15:56:14 -307.788501 1.0353 BFGS: 1050 15:56:14 -307.788705 1.0240 BFGS: 1051 15:56:14 -307.788914 1.0291 BFGS: 1052 15:56:14 -307.789126 1.0229 BFGS: 1053 15:56:14 -307.789339 1.0218 BFGS: 1054 15:56:14 -307.789560 1.0202 BFGS: 1055 15:56:14 -307.789775 1.0151 BFGS: 1056 15:56:15 -307.790008 1.0143 BFGS: 1057 15:56:15 -307.790224 1.0097 BFGS: 1058 15:56:15 -307.790470 1.0055 BFGS: 1059 15:56:15 -307.790692 1.0040 BFGS: 1060 15:56:15 -307.790939 0.9975 BFGS: 1061 15:56:15 -307.791177 0.9950 BFGS: 1062 15:56:15 -307.791426 0.9896 BFGS: 1063 15:56:15 -307.791678 0.9851 BFGS: 1064 15:56:15 -307.791938 0.9805 BFGS: 1065 15:56:15 -307.792197 0.9747 BFGS: 1066 15:56:15 -307.792473 0.9702 BFGS: 1067 15:56:15 -307.792738 0.9634 BFGS: 1068 15:56:15 -307.793032 0.9602 BFGS: 1069 15:56:15 -307.793306 0.9480 BFGS: 1070 15:56:15 -307.793604 0.9530 BFGS: 1071 15:56:15 -307.793908 0.9331 BFGS: 1072 15:56:15 -307.794201 0.9369 BFGS: 1073 15:56:15 -307.794528 0.9216 BFGS: 1074 15:56:15 -307.794859 0.9064 BFGS: 1075 15:56:15 -307.795178 0.9042 BFGS: 1076 15:56:15 -307.795527 0.8933 BFGS: 1077 15:56:15 -307.795872 0.8877 BFGS: 1078 15:56:15 -307.796240 0.8783 BFGS: 1079 15:56:15 -307.796612 0.8705 BFGS: 1080 15:56:15 -307.797002 0.8624 BFGS: 1081 15:56:15 -307.797402 0.8520 BFGS: 1082 15:56:15 -307.797817 0.8448 BFGS: 1083 15:56:15 -307.798246 0.8333 BFGS: 1084 15:56:15 -307.798695 0.8251 BFGS: 1085 15:56:15 -307.799156 0.8136 BFGS: 1086 15:56:15 -307.799645 0.8034 BFGS: 1087 15:56:15 -307.800142 0.7929 BFGS: 1088 15:56:15 -307.800673 0.7796 BFGS: 1089 15:56:15 -307.801210 0.7746 BFGS: 1090 15:56:15 -307.801783 0.7547 BFGS: 1091 15:56:15 -307.802369 0.7544 BFGS: 1092 15:56:15 -307.802978 0.7310 BFGS: 1093 15:56:15 -307.803631 0.7258 BFGS: 1094 15:56:15 -307.804251 0.7167 BFGS: 1095 15:56:15 -307.804997 0.6852 BFGS: 1096 15:56:15 -307.805636 0.6918 BFGS: 1097 15:56:15 -307.806399 0.6599 BFGS: 1098 15:56:15 -307.807106 0.6553 BFGS: 1099 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15:56:18 -307.830606 0.0025 BFGS: 1253 15:56:18 -307.830606 0.0039 BFGS: 1254 15:56:18 -307.830605 0.0018 BFGS: 1255 15:56:18 -307.830606 0.0013 BFGS: 1256 15:56:18 -307.830607 0.0016 BFGS: 1257 15:56:18 -307.830607 0.0009 BFGS: 1258 15:56:18 -307.830607 0.0005 BFGS: 1259 15:56:18 -307.830607 0.0006 BFGS: 1260 15:56:18 -307.830607 0.0008 BFGS: 1261 15:56:18 -307.830606 0.0008 BFGS: 1262 15:56:18 -307.830606 0.0008 BFGS: 1263 15:56:18 -307.830606 0.0005 BFGS: 1264 15:56:18 -307.830606 0.0003 BFGS: 1265 15:56:18 -307.830606 0.0003 BFGS: 1266 15:56:19 -307.830606 0.0002 BFGS: 1267 15:56:19 -307.830607 0.0002 BFGS: 1268 15:56:19 -307.830606 0.0002 BFGS: 1269 15:56:19 -307.830606 0.0002 BFGS: 1270 15:56:19 -307.830606 0.0005 BFGS: 1271 15:56:19 -307.830606 0.0001 BFGS: 1272 15:56:19 -307.830606 0.0001 BFGS: 1273 15:56:19 -307.830606 0.0003 BFGS: 1274 15:56:19 -307.830606 0.0001 BFGS: 1275 15:56:19 -307.830606 0.0001 BFGS: 1276 15:56:19 -307.830606 0.0001 BFGS: 1277 15:56:19 -307.830606 0.0000 BFGS: 1278 15:56:19 -307.830606 0.0000 BFGS: 1279 15:56:19 -307.830606 0.0000 BFGS: 1280 15:56:19 -307.830606 0.0000 BFGS: 1281 15:56:19 -307.830606 0.0000 BFGS: 1282 15:56:19 -307.830606 0.0001 BFGS: 1283 15:56:19 -307.830606 0.0000 BFGS: 1284 15:56:19 -307.830606 0.0000 BFGS: 1285 15:56:19 -307.830606 0.0000 BFGS: 1286 15:56:19 -307.830606 0.0000 BFGS: 1287 15:56:19 -307.830606 0.0000 BFGS: 1288 15:56:19 -307.830606 0.0000 BFGS: 1289 15:56:19 -307.830606 0.0000 BFGS: 1290 15:56:19 -307.830606 0.0000 BFGS: 1291 15:56:19 -307.830606 0.0000 BFGS: 1292 15:56:19 -307.830606 0.0000 BFGS: 1293 15:56:19 -307.830606 0.0000 BFGS: 1294 15:56:19 -307.830606 0.0000 BFGS: 1295 15:56:19 -307.830606 0.0000 BFGS: 1296 15:56:19 -307.830606 0.0000 BFGS: 1297 15:56:19 -307.830606 0.0000 BFGS: 1298 15:56:19 -307.830606 0.0000 BFGS: 1299 15:56:19 -307.830606 0.0000 BFGS: 1300 15:56:19 -307.830606 0.0000 BFGS: 1301 15:56:19 -307.830606 0.0000 BFGS: 1302 15:56:19 -307.830606 0.0000 BFGS: 1303 15:56:19 -307.830606 0.0000 BFGS: 1304 15:56:19 -307.830606 0.0000 BFGS: 1305 15:56:19 -307.830606 0.0000 BFGS: 1306 15:56:19 -307.830606 0.0000 BFGS: 1307 15:56:19 -307.830606 0.0000 BFGS: 1308 15:56:19 -307.830606 0.0000 BFGS: 1309 15:56:19 -307.830606 0.0000 BFGS: 1310 15:56:19 -307.830606 0.0000 BFGS: 1311 15:56:19 -307.830606 0.0000 BFGS: 1312 15:56:19 -307.830606 0.0000 BFGS: 1313 15:56:19 -307.830606 0.0000 BFGS: 1314 15:56:19 -307.830606 0.0000 BFGS: 1315 15:56:19 -307.830606 0.0000 BFGS: 1316 15:56:19 -307.830606 0.0000 BFGS: 1317 15:56:19 -307.830606 0.0000 BFGS: 1318 15:56:19 -307.830606 0.0000 BFGS: 1319 15:56:20 -307.830606 0.0000 BFGS: 1320 15:56:20 -307.830606 0.0000 BFGS: 1321 15:56:20 -307.830606 0.0000 BFGS: 1322 15:56:20 -307.830606 0.0000 BFGS: 1323 15:56:20 -307.830606 0.0000 BFGS: 1324 15:56:20 -307.830606 0.0000 BFGS: 1325 15:56:20 -307.830606 0.0000 BFGS: 1326 15:56:20 -307.830606 0.0000 BFGS: 1327 15:56:20 -307.830606 0.0000 BFGS: 1328 15:56:20 -307.830606 0.0000 BFGS: 1329 15:56:20 -307.830606 0.0000 BFGS: 1330 15:56:20 -307.830606 0.0000 BFGS: 1331 15:56:20 -307.830606 0.0000 BFGS: 1332 15:56:20 -307.830606 0.0000 BFGS: 1333 15:56:20 -307.830606 0.0000 BFGS: 1334 15:56:20 -307.830606 0.0000 BFGS: 1335 15:56:20 -307.830606 0.0000 BFGS: 1336 15:56:20 -307.830606 0.0000 Minimization converged after 1336 steps. Maximum force component: 4.98647460392735e-09 eV/Angstrom Maximum stress component: 1.2375820654749386e-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 = [[0.6337778 0.56776383 0.25858262] [0.3662222 0.43223617 0.74141738] [0.50436437 0.59497496 0.40855239] [0.49563563 0.40502504 0.59144761] [0.70852092 0.67936775 0.50959498] [0.29147908 0.32063225 0.49040502] [0.49081615 0.69108434 0.31829666] [0.50918385 0.30891566 0.68170334] [0.80717618 0.43024876 0.57431454] [0.19282382 0.56975124 0.42568546] [0.75725719 0.45200865 0.19683553] [0.24274281 0.54799135 0.80316447] [0.73627313 0.55995301 0.64391173] [0.26372687 0.44004699 0.35608827] [0.80704647 0.57028335 0.43821515] [0.19295353 0.42971665 0.56178485] [0.90391946 0.67521431 0.69460186] [0.09608054 0.32478569 0.30539814] [0.89701212 0.33051572 0.12262593] [0.10298788 0.66948428 0.87737407] [0.70937156 0.42806283 0.75042036] [0.29062844 0.57193717 0.24957964] [0.63427066 0.31679472 0.49931372] [0.36572934 0.68320528 0.50068628] [0.65353973 0.4361601 0.36504297] [0.34646027 0.5638399 0.63495703] [0.94110948 0.41558204 0.31191863] [0.05889052 0.58441796 0.68808137] [0.90449534 0.54894887 0.81652092] [0.09550466 0.45105113 0.18347908] [0.75797423 0.32655759 0.31955604] [0.24202577 0.67344241 0.68044396] [0.71160535 0.37242757 0.43676771] [0.28839465 0.62757243 0.56323229] [0.60979976 0.35465576 0.64025626] [0.39020024 0.64534424 0.35974374] [0.79043947 0.62609516 0.57436059] [0.20956053 0.37390484 0.42563941] [0.71101399 0.50690012 0.30578924] [0.28898601 0.49309988 0.69421076] [0.97565085 0.62877137 0.79102631] [0.02434915 0.37122863 0.20897369] [0.81217704 0.37670266 0.22894913] [0.18782296 0.62329734 0.77105087] [0.60822384 0.63842578 0.3686212 ] [0.39177616 0.36157422 0.6313788 ] [0.79120046 0.49162091 0.70510152] [0.20879954 0.50837909 0.29489848]] cellpar = Cell([[13.528907170451006, 1.0745347624086055, 0.9711019125741962], [-4.380238060086723, 16.13657335844578, 1.3952974153223354], [-3.22524920627887, -3.9335205383087346, 9.116958944556716]]) forces = [[ 1.24083141e-09 -1.26014014e-09 2.69006098e-10] [-1.24083141e-09 1.26014014e-09 -2.69006098e-10] [-3.25859568e-10 -1.01195190e-09 3.37235842e-10] [ 3.25859568e-10 1.01195190e-09 -3.37235842e-10] [ 6.47652473e-10 -1.04448318e-09 -1.70140458e-11] [-6.47652473e-10 1.04448318e-09 1.70140458e-11] [-4.08757162e-10 -5.37414721e-10 9.78820981e-11] [ 4.08757162e-10 5.37414721e-10 -9.78820981e-11] [ 4.98168901e-10 5.71408867e-10 7.48199299e-11] [-4.98168901e-10 -5.71408867e-10 -7.48199299e-11] [-8.04643253e-10 6.26762754e-10 1.19281173e-09] [ 8.04643253e-10 -6.26762754e-10 -1.19281173e-09] [-1.79280446e-10 -2.97417629e-10 -5.01926876e-10] [ 1.79280446e-10 2.97417629e-10 5.01926876e-10] [ 3.37448148e-10 -7.36624780e-10 -5.71815317e-10] [-3.37448148e-10 7.36624780e-10 5.71815317e-10] [-5.10360494e-11 -9.93721157e-10 -7.14152024e-10] [ 5.10360494e-11 9.93721157e-10 7.14152024e-10] [-1.05862772e-10 3.94676587e-10 6.47460377e-10] [ 1.05862772e-10 -3.94676587e-10 -6.47460377e-10] [ 2.47650055e-10 5.44571560e-10 -4.77969306e-10] [-2.47650055e-10 -5.44571560e-10 4.77969306e-10] [-8.77620657e-11 4.32619454e-10 3.03440812e-10] [ 8.77620657e-11 -4.32619454e-10 -3.03440812e-10] [ 4.24193845e-10 1.31959727e-09 2.80954038e-10] [-4.24193845e-10 -1.31959727e-09 -2.80954038e-10] [-8.97479964e-11 5.66469338e-10 1.13653052e-09] [ 8.97479964e-11 -5.66469338e-10 -1.13653052e-09] [-1.61926555e-10 -3.25740871e-10 -7.30919997e-10] [ 1.61926555e-10 3.25740871e-10 7.30919997e-10] [-6.37832377e-11 9.49865602e-10 5.81531348e-10] [ 6.37832377e-11 -9.49865602e-10 -5.81531348e-10] [ 1.30829041e-09 -1.50794051e-09 -3.67578647e-09] [-1.30829041e-09 1.50794051e-09 3.67578647e-09] [ 8.53718597e-11 -1.49344971e-10 -2.80189182e-10] [-8.53718597e-11 1.49344971e-10 2.80189182e-10] [-4.47296189e-10 4.72095568e-09 1.82954087e-09] [ 4.47296189e-10 -4.72095568e-09 -1.82954087e-09] [ 3.51873912e-09 -3.71195828e-09 -3.56423104e-09] [-3.51873912e-09 3.71195828e-09 3.56423104e-09] [-3.47187053e-09 1.32233644e-09 -1.05797906e-09] [ 3.47187053e-09 -1.32233644e-09 1.05797906e-09] [-2.17134125e-09 -3.13290682e-09 3.44344252e-11] [ 2.17134125e-09 3.13290682e-09 -3.44344252e-11] [-4.70749767e-09 4.98647460e-09 2.99996325e-09] [ 4.70749767e-09 -4.98647460e-09 -2.99996325e-09] [-2.19768208e-10 -2.50072283e-09 3.85345018e-09] [ 2.19768208e-10 2.50072283e-09 -3.85345018e-09]] stress = [ 1.76867199e-12 -7.97952637e-12 4.75094104e-12 -7.21409830e-12 6.87818720e-12 1.23758207e-11] energy per atom = -6.317124530105176 =============================================== ==== 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 15:56:21 -315.020855 16.2373 BFGS: 1 15:56:21 -315.295026 3.0498 BFGS: 2 15:56:22 -314.051836 19.6228 BFGS: 3 15:56:22 -315.770530 13.4423 BFGS: 4 15:56:22 -315.544751 22.6517 BFGS: 5 15:56:22 -315.819822 11.3513 BFGS: 6 15:56:22 -316.007591 2.3905 BFGS: 7 15:56:22 -316.343182 2.0894 BFGS: 8 15:56:22 -314.380883 14.2316 BFGS: 9 15:56:22 -316.578976 1.7993 BFGS: 10 15:56:22 -316.671468 1.1271 BFGS: 11 15:56:22 -316.707771 5.1632 BFGS: 12 15:56:22 -316.790274 3.7022 BFGS: 13 15:56:22 -316.834218 2.2677 BFGS: 14 15:56:22 -316.846495 2.2119 BFGS: 15 15:56:22 -316.927800 1.1434 BFGS: 16 15:56:22 -316.975487 1.8235 BFGS: 17 15:56:22 -317.013706 1.1021 BFGS: 18 15:56:22 -317.077153 1.0878 BFGS: 19 15:56:22 -317.098547 1.2287 BFGS: 20 15:56:22 -317.136728 1.3394 BFGS: 21 15:56:22 -317.159332 0.7566 BFGS: 22 15:56:22 -317.169006 1.4088 BFGS: 23 15:56:22 -317.182545 1.6579 BFGS: 24 15:56:22 -317.197954 1.3241 BFGS: 25 15:56:23 -317.214420 0.3962 BFGS: 26 15:56:23 -317.231934 0.5339 BFGS: 27 15:56:23 -317.240962 0.6946 BFGS: 28 15:56:23 -317.254922 0.5648 BFGS: 29 15:56:23 -317.265756 0.1947 BFGS: 30 15:56:23 -317.272505 0.3615 BFGS: 31 15:56:23 -317.276395 0.5784 BFGS: 32 15:56:23 -317.279446 0.3385 BFGS: 33 15:56:23 -317.283188 0.2595 BFGS: 34 15:56:23 -317.288583 0.3570 BFGS: 35 15:56:23 -317.295209 0.4871 BFGS: 36 15:56:23 -317.303695 0.4037 BFGS: 37 15:56:23 -317.319399 0.2690 BFGS: 38 15:56:23 -317.332393 0.2518 BFGS: 39 15:56:23 -317.338061 0.2442 BFGS: 40 15:56:23 -317.343788 0.1970 BFGS: 41 15:56:23 -317.343708 0.2172 BFGS: 42 15:56:23 -317.345413 0.2262 BFGS: 43 15:56:24 -317.346923 0.1846 BFGS: 44 15:56:24 -317.350307 0.1600 BFGS: 45 15:56:24 -317.355993 0.1731 BFGS: 46 15:56:24 -317.364238 0.2500 BFGS: 47 15:56:24 -317.371357 0.2941 BFGS: 48 15:56:24 -317.378103 0.2397 BFGS: 49 15:56:24 -317.384151 0.3858 BFGS: 50 15:56:24 -317.390376 0.3081 BFGS: 51 15:56:24 -317.393412 0.5568 BFGS: 52 15:56:24 -317.397735 0.2034 BFGS: 53 15:56:24 -317.400590 0.2226 BFGS: 54 15:56:24 -317.404075 0.1325 BFGS: 55 15:56:24 -317.408231 0.1965 BFGS: 56 15:56:24 -317.410683 0.1408 BFGS: 57 15:56:24 -317.413246 0.1751 BFGS: 58 15:56:24 -317.417062 0.1432 BFGS: 59 15:56:24 -317.419919 0.2273 BFGS: 60 15:56:24 -317.424163 0.1728 BFGS: 61 15:56:24 -317.425693 0.1497 BFGS: 62 15:56:24 -317.429630 0.2436 BFGS: 63 15:56:24 -317.429750 0.1485 BFGS: 64 15:56:24 -317.429143 0.2363 BFGS: 65 15:56:24 -317.432004 0.1763 BFGS: 66 15:56:24 -317.436421 0.1553 BFGS: 67 15:56:25 -317.437583 0.1270 BFGS: 68 15:56:25 -317.437564 0.1116 BFGS: 69 15:56:25 -317.437465 0.1151 BFGS: 70 15:56:25 -317.436311 0.1867 BFGS: 71 15:56:25 -317.436388 0.1337 BFGS: 72 15:56:25 -317.437405 0.0573 BFGS: 73 15:56:25 -317.437440 0.0636 BFGS: 74 15:56:25 -317.437493 0.1280 BFGS: 75 15:56:25 -317.436166 0.0841 BFGS: 76 15:56:25 -317.437395 0.0780 BFGS: 77 15:56:25 -317.437667 0.0886 BFGS: 78 15:56:25 -317.438368 0.0628 BFGS: 79 15:56:25 -317.438214 0.0433 BFGS: 80 15:56:25 -317.437975 0.0296 BFGS: 81 15:56:25 -317.437638 0.0257 BFGS: 82 15:56:25 -317.437658 0.0350 BFGS: 83 15:56:25 -317.437702 0.0317 BFGS: 84 15:56:25 -317.438237 0.0381 BFGS: 85 15:56:25 -317.438636 0.0382 BFGS: 86 15:56:25 -317.439230 0.0293 BFGS: 87 15:56:25 -317.439571 0.0638 BFGS: 88 15:56:25 -317.440041 0.0684 BFGS: 89 15:56:25 -317.440271 0.0778 BFGS: 90 15:56:25 -317.440489 0.0372 BFGS: 91 15:56:25 -317.440513 0.0299 BFGS: 92 15:56:25 -317.440677 0.0504 BFGS: 93 15:56:25 -317.440872 0.0638 BFGS: 94 15:56:26 -317.441442 0.0919 BFGS: 95 15:56:26 -317.441660 0.0709 BFGS: 96 15:56:26 -317.441601 0.0179 BFGS: 97 15:56:26 -317.441779 0.0301 BFGS: 98 15:56:26 -317.441801 0.1483 BFGS: 99 15:56:26 -317.442083 0.0667 BFGS: 100 15:56:26 -317.442092 0.0463 BFGS: 101 15:56:26 -317.442186 0.0240 BFGS: 102 15:56:26 -317.442405 0.0347 BFGS: 103 15:56:26 -317.442577 0.0405 BFGS: 104 15:56:26 -317.442749 0.0449 BFGS: 105 15:56:26 -317.442656 0.0228 BFGS: 106 15:56:26 -317.442765 0.0258 BFGS: 107 15:56:26 -317.434361 0.3051 BFGS: 108 15:56:26 -317.442568 0.0424 BFGS: 109 15:56:26 -317.442638 0.0349 BFGS: 110 15:56:26 -317.442746 0.0364 BFGS: 111 15:56:26 -317.442779 0.0293 BFGS: 112 15:56:26 -317.443008 0.0234 BFGS: 113 15:56:26 -317.443057 0.0152 BFGS: 114 15:56:26 -317.443194 0.0199 BFGS: 115 15:56:26 -317.443148 0.0272 BFGS: 116 15:56:26 -317.443261 0.0302 BFGS: 117 15:56:26 -317.443290 0.0278 BFGS: 118 15:56:26 -317.443470 0.0194 BFGS: 119 15:56:26 -317.443559 0.0184 BFGS: 120 15:56:27 -317.443635 0.0180 BFGS: 121 15:56:27 -317.443585 0.0162 BFGS: 122 15:56:27 -317.443469 0.0186 BFGS: 123 15:56:27 -317.443291 0.0174 BFGS: 124 15:56:27 -317.443130 0.0256 BFGS: 125 15:56:27 -317.443057 0.0251 BFGS: 126 15:56:27 -317.443147 0.0139 BFGS: 127 15:56:27 -317.443332 0.0095 BFGS: 128 15:56:27 -317.443536 0.0173 BFGS: 129 15:56:27 -317.443732 0.0278 BFGS: 130 15:56:27 -317.444546 0.0914 BFGS: 131 15:56:27 -317.444141 0.0251 BFGS: 132 15:56:27 -317.444110 0.0185 BFGS: 133 15:56:27 -317.444149 0.0139 BFGS: 134 15:56:27 -317.444266 0.0127 BFGS: 135 15:56:27 -317.444819 0.0126 BFGS: 136 15:56:27 -317.445241 0.0216 BFGS: 137 15:56:27 -317.445639 0.0191 BFGS: 138 15:56:27 -317.445905 0.0175 BFGS: 139 15:56:27 -317.446104 0.0135 BFGS: 140 15:56:27 -317.446124 0.0109 BFGS: 141 15:56:27 -317.445992 0.0112 BFGS: 142 15:56:27 -317.445811 0.0144 BFGS: 143 15:56:27 -317.445631 0.0143 BFGS: 144 15:56:27 -317.445506 0.0093 BFGS: 145 15:56:27 -317.445452 0.0100 BFGS: 146 15:56:27 -317.445436 0.0133 BFGS: 147 15:56:28 -317.445415 0.0212 BFGS: 148 15:56:28 -317.445367 0.0219 BFGS: 149 15:56:28 -317.445291 0.0131 BFGS: 150 15:56:28 -317.445232 0.0110 BFGS: 151 15:56:28 -317.445210 0.0099 BFGS: 152 15:56:28 -317.445228 0.0121 BFGS: 153 15:56:28 -317.445276 0.0085 BFGS: 154 15:56:28 -317.445337 0.0080 BFGS: 155 15:56:28 -317.445382 0.0087 BFGS: 156 15:56:28 -317.445416 0.0129 BFGS: 157 15:56:28 -317.445436 0.0123 BFGS: 158 15:56:28 -317.445446 0.0070 BFGS: 159 15:56:28 -317.445447 0.0052 BFGS: 160 15:56:28 -317.445453 0.0064 BFGS: 161 15:56:28 -317.445463 0.0071 BFGS: 162 15:56:28 -317.445482 0.0054 BFGS: 163 15:56:28 -317.445502 0.0049 BFGS: 164 15:56:28 -317.445521 0.0083 BFGS: 165 15:56:28 -317.445529 0.0097 BFGS: 166 15:56:28 -317.445535 0.0080 BFGS: 167 15:56:28 -317.445536 0.0093 BFGS: 168 15:56:28 -317.445542 0.0100 BFGS: 169 15:56:28 -317.445552 0.0153 BFGS: 170 15:56:28 -317.445573 0.0133 BFGS: 171 15:56:28 -317.445600 0.0079 BFGS: 172 15:56:28 -317.445638 0.0088 BFGS: 173 15:56:29 -317.445670 0.0170 BFGS: 174 15:56:29 -317.445695 0.0178 BFGS: 175 15:56:29 -317.445704 0.0092 BFGS: 176 15:56:29 -317.445706 0.0061 BFGS: 177 15:56:29 -317.445694 0.0187 BFGS: 178 15:56:29 -317.445671 0.0266 BFGS: 179 15:56:29 -317.445634 0.0249 BFGS: 180 15:56:29 -317.445596 0.0125 BFGS: 181 15:56:29 -317.445557 0.0098 BFGS: 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16:02:40 -317.445607 0.0000 BFGS: 9797 16:02:40 -317.445607 0.0000 BFGS: 9798 16:02:40 -317.445607 0.0000 BFGS: 9799 16:02:40 -317.445607 0.0000 BFGS: 9800 16:02:40 -317.445607 0.0000 BFGS: 9801 16:02:40 -317.445607 0.0000 BFGS: 9802 16:02:40 -317.445607 0.0000 BFGS: 9803 16:02:40 -317.445607 0.0000 BFGS: 9804 16:02:40 -317.445607 0.0000 BFGS: 9805 16:02:40 -317.445607 0.0000 BFGS: 9806 16:02:40 -317.445607 0.0000 BFGS: 9807 16:02:40 -317.445607 0.0000 BFGS: 9808 16:02:40 -317.445607 0.0000 BFGS: 9809 16:02:40 -317.445607 0.0000 BFGS: 9810 16:02:40 -317.445607 0.0000 BFGS: 9811 16:02:41 -317.445607 0.0000 BFGS: 9812 16:02:41 -317.445607 0.0000 BFGS: 9813 16:02:41 -317.445607 0.0000 BFGS: 9814 16:02:41 -317.445607 0.0000 BFGS: 9815 16:02:41 -317.445607 0.0000 BFGS: 9816 16:02:41 -317.445607 0.0000 BFGS: 9817 16:02:41 -317.445607 0.0000 BFGS: 9818 16:02:41 -317.445607 0.0000 BFGS: 9819 16:02:41 -317.445607 0.0000 BFGS: 9820 16:02:41 -317.445607 0.0000 BFGS: 9821 16:02:41 -317.445607 0.0000 BFGS: 9822 16:02:41 -317.445607 0.0000 BFGS: 9823 16:02:41 -317.445607 0.0000 BFGS: 9824 16:02:41 -317.445607 0.0000 BFGS: 9825 16:02:41 -317.445607 0.0000 BFGS: 9826 16:02:41 -317.445607 0.0000 BFGS: 9827 16:02:41 -317.445607 0.0000 BFGS: 9828 16:02:41 -317.445607 0.0000 BFGS: 9829 16:02:41 -317.445607 0.0000 BFGS: 9830 16:02:41 -317.445607 0.0000 BFGS: 9831 16:02:41 -317.445607 0.0000 BFGS: 9832 16:02:41 -317.445607 0.0000 BFGS: 9833 16:02:41 -317.445607 0.0000 BFGS: 9834 16:02:41 -317.445607 0.0000 BFGS: 9835 16:02:41 -317.445607 0.0000 BFGS: 9836 16:02:41 -317.445607 0.0000 BFGS: 9837 16:02:42 -317.445607 0.0000 BFGS: 9838 16:02:42 -317.445607 0.0000 BFGS: 9839 16:02:42 -317.445607 0.0000 BFGS: 9840 16:02:42 -317.445607 0.0000 BFGS: 9841 16:02:42 -317.445607 0.0000 BFGS: 9842 16:02:42 -317.445607 0.0000 BFGS: 9843 16:02:42 -317.445607 0.0000 BFGS: 9844 16:02:42 -317.445607 0.0000 BFGS: 9845 16:02:42 -317.445607 0.0000 BFGS: 9846 16:02:42 -317.445607 0.0000 BFGS: 9847 16:02:42 -317.445607 0.0000 BFGS: 9848 16:02:42 -317.445607 0.0000 BFGS: 9849 16:02:42 -317.445607 0.0000 BFGS: 9850 16:02:42 -317.445607 0.0000 BFGS: 9851 16:02:42 -317.445607 0.0000 BFGS: 9852 16:02:42 -317.445607 0.0000 BFGS: 9853 16:02:42 -317.445607 0.0000 BFGS: 9854 16:02:42 -317.445607 0.0000 BFGS: 9855 16:02:42 -317.445607 0.0000 BFGS: 9856 16:02:42 -317.445607 0.0000 BFGS: 9857 16:02:42 -317.445607 0.0000 BFGS: 9858 16:02:42 -317.445607 0.0000 BFGS: 9859 16:02:42 -317.445607 0.0000 BFGS: 9860 16:02:42 -317.445607 0.0000 BFGS: 9861 16:02:42 -317.445607 0.0000 BFGS: 9862 16:02:42 -317.445607 0.0000 BFGS: 9863 16:02:43 -317.445607 0.0000 BFGS: 9864 16:02:43 -317.445607 0.0000 BFGS: 9865 16:02:43 -317.445607 0.0000 BFGS: 9866 16:02:43 -317.445607 0.0000 BFGS: 9867 16:02:43 -317.445607 0.0000 BFGS: 9868 16:02:43 -317.445607 0.0000 BFGS: 9869 16:02:43 -317.445607 0.0000 BFGS: 9870 16:02:43 -317.445607 0.0000 BFGS: 9871 16:02:43 -317.445607 0.0000 BFGS: 9872 16:02:43 -317.445607 0.0000 BFGS: 9873 16:02:43 -317.445607 0.0000 BFGS: 9874 16:02:43 -317.445607 0.0000 BFGS: 9875 16:02:43 -317.445607 0.0000 BFGS: 9876 16:02:43 -317.445607 0.0000 BFGS: 9877 16:02:43 -317.445607 0.0000 BFGS: 9878 16:02:43 -317.445607 0.0000 BFGS: 9879 16:02:43 -317.445607 0.0000 BFGS: 9880 16:02:43 -317.445607 0.0000 BFGS: 9881 16:02:43 -317.445607 0.0000 BFGS: 9882 16:02:43 -317.445607 0.0000 BFGS: 9883 16:02:43 -317.445607 0.0000 BFGS: 9884 16:02:43 -317.445607 0.0000 BFGS: 9885 16:02:43 -317.445607 0.0000 BFGS: 9886 16:02:43 -317.445607 0.0000 BFGS: 9887 16:02:43 -317.445607 0.0000 BFGS: 9888 16:02:43 -317.445607 0.0000 BFGS: 9889 16:02:44 -317.445607 0.0000 BFGS: 9890 16:02:44 -317.445607 0.0000 BFGS: 9891 16:02:44 -317.445607 0.0000 BFGS: 9892 16:02:44 -317.445607 0.0000 BFGS: 9893 16:02:44 -317.445607 0.0000 BFGS: 9894 16:02:44 -317.445607 0.0000 BFGS: 9895 16:02:44 -317.445607 0.0000 BFGS: 9896 16:02:44 -317.445607 0.0000 BFGS: 9897 16:02:44 -317.445607 0.0000 BFGS: 9898 16:02:44 -317.445607 0.0000 BFGS: 9899 16:02:44 -317.445607 0.0000 BFGS: 9900 16:02:44 -317.445607 0.0000 BFGS: 9901 16:02:44 -317.445607 0.0000 BFGS: 9902 16:02:44 -317.445607 0.0000 BFGS: 9903 16:02:44 -317.445607 0.0000 BFGS: 9904 16:02:44 -317.445607 0.0000 BFGS: 9905 16:02:44 -317.445607 0.0000 BFGS: 9906 16:02:44 -317.445607 0.0000 BFGS: 9907 16:02:44 -317.445607 0.0000 BFGS: 9908 16:02:44 -317.445607 0.0000 BFGS: 9909 16:02:44 -317.445607 0.0000 BFGS: 9910 16:02:44 -317.445607 0.0000 BFGS: 9911 16:02:44 -317.445607 0.0000 BFGS: 9912 16:02:44 -317.445607 0.0000 BFGS: 9913 16:02:44 -317.445607 0.0000 BFGS: 9914 16:02:44 -317.445607 0.0000 BFGS: 9915 16:02:45 -317.445607 0.0000 BFGS: 9916 16:02:45 -317.445607 0.0000 BFGS: 9917 16:02:45 -317.445607 0.0000 BFGS: 9918 16:02:45 -317.445607 0.0000 BFGS: 9919 16:02:45 -317.445607 0.0000 BFGS: 9920 16:02:45 -317.445607 0.0000 BFGS: 9921 16:02:45 -317.445607 0.0000 BFGS: 9922 16:02:45 -317.445607 0.0000 BFGS: 9923 16:02:45 -317.445607 0.0000 BFGS: 9924 16:02:45 -317.445607 0.0000 BFGS: 9925 16:02:45 -317.445607 0.0000 BFGS: 9926 16:02:45 -317.445607 0.0000 BFGS: 9927 16:02:45 -317.445607 0.0000 BFGS: 9928 16:02:45 -317.445607 0.0000 BFGS: 9929 16:02:45 -317.445607 0.0000 BFGS: 9930 16:02:45 -317.445607 0.0000 BFGS: 9931 16:02:45 -317.445607 0.0000 BFGS: 9932 16:02:45 -317.445607 0.0000 BFGS: 9933 16:02:45 -317.445607 0.0000 BFGS: 9934 16:02:45 -317.445607 0.0000 BFGS: 9935 16:02:45 -317.445607 0.0000 BFGS: 9936 16:02:45 -317.445607 0.0000 BFGS: 9937 16:02:45 -317.445607 0.0000 BFGS: 9938 16:02:45 -317.445607 0.0000 BFGS: 9939 16:02:45 -317.445607 0.0000 BFGS: 9940 16:02:45 -317.445607 0.0000 BFGS: 9941 16:02:46 -317.445607 0.0000 BFGS: 9942 16:02:46 -317.445607 0.0000 BFGS: 9943 16:02:46 -317.445607 0.0000 BFGS: 9944 16:02:46 -317.445607 0.0000 BFGS: 9945 16:02:46 -317.445607 0.0000 BFGS: 9946 16:02:46 -317.445607 0.0000 BFGS: 9947 16:02:46 -317.445607 0.0000 BFGS: 9948 16:02:46 -317.445607 0.0000 BFGS: 9949 16:02:46 -317.445607 0.0000 BFGS: 9950 16:02:46 -317.445607 0.0000 BFGS: 9951 16:02:46 -317.445607 0.0000 BFGS: 9952 16:02:46 -317.445607 0.0000 BFGS: 9953 16:02:46 -317.445607 0.0000 BFGS: 9954 16:02:46 -317.445607 0.0000 BFGS: 9955 16:02:46 -317.445607 0.0000 BFGS: 9956 16:02:46 -317.445607 0.0000 BFGS: 9957 16:02:46 -317.445607 0.0000 BFGS: 9958 16:02:46 -317.445607 0.0000 BFGS: 9959 16:02:46 -317.445607 0.0000 BFGS: 9960 16:02:46 -317.445607 0.0000 BFGS: 9961 16:02:46 -317.445607 0.0000 BFGS: 9962 16:02:46 -317.445607 0.0000 BFGS: 9963 16:02:46 -317.445607 0.0000 BFGS: 9964 16:02:46 -317.445607 0.0000 BFGS: 9965 16:02:46 -317.445607 0.0000 BFGS: 9966 16:02:46 -317.445607 0.0000 BFGS: 9967 16:02:47 -317.445607 0.0000 BFGS: 9968 16:02:47 -317.445607 0.0000 BFGS: 9969 16:02:47 -317.445607 0.0000 BFGS: 9970 16:02:47 -317.445607 0.0000 BFGS: 9971 16:02:47 -317.445607 0.0000 BFGS: 9972 16:02:47 -317.445607 0.0000 BFGS: 9973 16:02:47 -317.445607 0.0000 BFGS: 9974 16:02:47 -317.445607 0.0000 BFGS: 9975 16:02:47 -317.445607 0.0000 BFGS: 9976 16:02:47 -317.445607 0.0000 BFGS: 9977 16:02:47 -317.445607 0.0000 BFGS: 9978 16:02:47 -317.445607 0.0000 BFGS: 9979 16:02:47 -317.445607 0.0000 BFGS: 9980 16:02:47 -317.445607 0.0000 BFGS: 9981 16:02:47 -317.445607 0.0000 BFGS: 9982 16:02:47 -317.445607 0.0000 BFGS: 9983 16:02:47 -317.445607 0.0000 BFGS: 9984 16:02:47 -317.445607 0.0000 BFGS: 9985 16:02:47 -317.445607 0.0000 BFGS: 9986 16:02:47 -317.445607 0.0000 BFGS: 9987 16:02:47 -317.445607 0.0000 BFGS: 9988 16:02:47 -317.445607 0.0000 BFGS: 9989 16:02:47 -317.445607 0.0000 BFGS: 9990 16:02:47 -317.445607 0.0000 BFGS: 9991 16:02:47 -317.445607 0.0000 BFGS: 9992 16:02:47 -317.445607 0.0000 BFGS: 9993 16:02:47 -317.445607 0.0000 BFGS: 9994 16:02:48 -317.445607 0.0000 BFGS: 9995 16:02:48 -317.445607 0.0000 BFGS: 9996 16:02:48 -317.445607 0.0000 BFGS: 9997 16:02:48 -317.445607 0.0000 BFGS: 9998 16:02:48 -317.445607 0.0000 BFGS: 9999 16:02:48 -317.445607 0.0000 BFGS: 10000 16:02:48 -317.445607 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.9141570873513024e-06 eV/Angstrom Maximum stress component: 2.4982671744800457e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.12269898 0.56938871 0.66948278] [0.87730102 0.43061129 0.33051722] [0.56872611 0.38546783 0.10018682] [0.43127389 0.61453217 0.89981318] [0.47351036 0.09152443 0.87304678] [0.52648964 0.90847557 0.12695322] [0.38175047 0.26568194 0.00865122] [0.61824953 0.73431806 0.99134878] [0.38345773 0.28294135 0.51400349] [0.61654227 0.71705865 0.48599651] [0.32644334 0.3389153 0.67188142] [0.67355666 0.6610847 0.32811858] [0.26545824 0.36978088 0.82964306] [0.73454176 0.63021912 0.17035694] [0.41763664 0.33962332 0.19259743] [0.58236336 0.66037668 0.80740257] [0.46921096 0.90333315 0.64912002] [0.53078904 0.09666685 0.35087998] [0.47156644 0.62492655 0.33711455] [0.52843356 0.37507345 0.66288545] [0.31782527 0.33081658 0.3323369 ] [0.68217473 0.66918342 0.6676631 ] [0.82148345 0.47703361 0.56107013] [0.17851655 0.52296639 0.43892987] [0.24280965 0.992798 0.42837766] [0.75719035 0.007202 0.57162234] [0.11812764 0.92875035 0.53828561] [0.88187236 0.07124965 0.46171439] [0.81094204 0.96393632 0.2933299 ] [0.18905796 0.03606368 0.7066701 ] [0.97139115 0.03445112 0.63893732] [0.02860885 0.96554888 0.36106268] [0.0986588 0.89096439 0.64036487] [0.9013412 0.10903561 0.35963513] [0.43248437 0.34754709 0.30341233] [0.56751563 0.65245291 0.69658767] [0.22494975 0.32828432 0.72037847] [0.77505025 0.67171568 0.27962153] [0.27984616 0.28349852 0.42672568] [0.72015384 0.71650148 0.57327432] [0.4270651 0.22386565 0.62412987] [0.5729349 0.77613435 0.37587013] [0.38552554 0.33539975 0.90270974] [0.61447446 0.66460025 0.09729026] [0.47077715 0.22772073 0.10763438] [0.52922285 0.77227927 0.89236562] [0.14144778 0.84986863 0.43913869] [0.85855222 0.15013137 0.56086131]] cellpar = Cell([[12.436540341121109, 0.05784175040460242, -0.018705939118502265], [0.9397594743878015, 4.88295403011584, 0.0062727821445565995], [-3.3461180652392515, 0.7788783505617803, 14.312685406738492]]) forces = [[-4.19412742e-07 2.62217330e-07 -7.69782474e-07] [ 4.19412742e-07 -2.62217330e-07 7.69782474e-07] [ 3.41772339e-07 -5.54349304e-08 5.36001301e-07] [-3.41772339e-07 5.54349304e-08 -5.36001301e-07] [-6.80056896e-08 7.92250348e-08 -6.32210597e-07] [ 6.80056896e-08 -7.92250348e-08 6.32210597e-07] [-4.75302949e-07 9.13879510e-08 -7.26664957e-08] [ 4.75302949e-07 -9.13879510e-08 7.26664957e-08] [-3.90473487e-07 1.23605701e-07 -3.18037579e-07] [ 3.90473487e-07 -1.23605701e-07 3.18037579e-07] [-6.51392486e-07 1.44215588e-07 -8.61316516e-07] [ 6.51392486e-07 -1.44215588e-07 8.61316516e-07] [-6.93255432e-07 9.58780513e-08 -9.45079965e-07] [ 6.93255432e-07 -9.58780513e-08 9.45079965e-07] [-4.21249065e-07 1.36033215e-07 7.33230111e-07] [ 4.21249065e-07 -1.36033215e-07 -7.33230111e-07] [-1.07120596e-07 8.88974213e-08 -7.12799455e-07] [ 1.07120596e-07 -8.88974213e-08 7.12799455e-07] [-1.14329566e-07 8.19495503e-08 6.47685865e-07] [ 1.14329566e-07 -8.19495503e-08 -6.47685865e-07] [-7.06483622e-07 1.08425979e-07 5.15054624e-07] [ 7.06483622e-07 -1.08425979e-07 -5.15054624e-07] [ 5.28357547e-07 -2.54356019e-07 -1.36314654e-07] [-5.28357547e-07 2.54356019e-07 1.36314654e-07] [-7.29399250e-07 6.64063925e-08 1.80359417e-07] [ 7.29399250e-07 -6.64063925e-08 -1.80359417e-07] [-4.65875610e-07 4.41317112e-08 -2.98316457e-07] [ 4.65875610e-07 -4.41317112e-08 2.98316457e-07] [ 7.01933717e-07 5.49639958e-09 9.31761002e-07] [-7.01933717e-07 -5.49639958e-09 -9.31761002e-07] [ 1.17060859e-07 -2.20149642e-08 -5.54465262e-07] [-1.17060859e-07 2.20149642e-08 5.54465262e-07] [ 8.47583757e-07 -2.38248528e-07 1.36746225e-06] [-8.47583757e-07 2.38248528e-07 -1.36746225e-06] [ 8.04132634e-07 -2.00418032e-07 -1.45360532e-06] [-8.04132634e-07 2.00418032e-07 1.45360532e-06] [ 1.30216910e-06 -1.98462414e-07 1.91415709e-06] [-1.30216910e-06 1.98462414e-07 -1.91415709e-06] [ 1.07579450e-06 -2.81583911e-07 -3.76497451e-07] [-1.07579450e-06 2.81583911e-07 3.76497451e-07] [ 6.05255285e-07 -2.40593921e-07 1.43394454e-06] [-6.05255285e-07 2.40593921e-07 -1.43394454e-06] [ 9.28173658e-07 -2.12793989e-07 1.15842920e-06] [-9.28173658e-07 2.12793989e-07 -1.15842920e-06] [ 3.41727552e-07 -7.93048575e-08 -1.00998364e-06] [-3.41727552e-07 7.93048575e-08 1.00998364e-06] [ 1.12464832e-06 -2.44472858e-07 -2.57887605e-07] [-1.12464832e-06 2.44472858e-07 2.57887605e-07]] stress = [-2.49826717e-09 6.42361706e-10 1.78571825e-09 3.00341253e-10 -3.32213342e-10 9.69737578e-10] energy per atom = -6.517437036106735 =============================================== 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