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_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 15:04:44 -365.007243 1.677546 BFGS: 1 15:04:44 -365.417224 0.862871 BFGS: 2 15:04:44 -365.584652 0.463320 BFGS: 3 15:04:44 -365.638818 0.313702 BFGS: 4 15:04:45 -365.670126 0.211526 BFGS: 5 15:04:45 -365.682526 0.191692 BFGS: 6 15:04:45 -365.692453 0.119792 BFGS: 7 15:04:45 -365.696553 0.098307 BFGS: 8 15:04:45 -365.700498 0.110150 BFGS: 9 15:04:45 -365.704173 0.095275 BFGS: 10 15:04:45 -365.707567 0.077644 BFGS: 11 15:04:45 -365.710027 0.087954 BFGS: 12 15:04:45 -365.712030 0.080149 BFGS: 13 15:04:45 -365.713984 0.095077 BFGS: 14 15:04:45 -365.715944 0.085692 BFGS: 15 15:04:45 -365.717700 0.079643 BFGS: 16 15:04:45 -365.719220 0.084303 BFGS: 17 15:04:45 -365.720694 0.073627 BFGS: 18 15:04:45 -365.722278 0.068632 BFGS: 19 15:04:45 -365.723866 0.061819 BFGS: 20 15:04:45 -365.725173 0.054599 BFGS: 21 15:04:45 -365.726127 0.049636 BFGS: 22 15:04:45 -365.726950 0.044220 BFGS: 23 15:04:45 -365.727949 0.049360 BFGS: 24 15:04:45 -365.729363 0.055772 BFGS: 25 15:04:46 -365.731298 0.071182 BFGS: 26 15:04:46 -365.733620 0.076392 BFGS: 27 15:04:46 -365.736033 0.076023 BFGS: 28 15:04:46 -365.737926 0.065987 BFGS: 29 15:04:46 -365.739301 0.046500 BFGS: 30 15:04:46 -365.740179 0.040863 BFGS: 31 15:04:46 -365.740818 0.042023 BFGS: 32 15:04:46 -365.741366 0.039333 BFGS: 33 15:04:46 -365.741886 0.041247 BFGS: 34 15:04:46 -365.742389 0.034664 BFGS: 35 15:04:46 -365.742894 0.031624 BFGS: 36 15:04:46 -365.743392 0.030109 BFGS: 37 15:04:46 -365.743809 0.024126 BFGS: 38 15:04:46 -365.744088 0.024627 BFGS: 39 15:04:46 -365.744274 0.023703 BFGS: 40 15:04:46 -365.744454 0.026550 BFGS: 41 15:04:46 -365.744695 0.027257 BFGS: 42 15:04:46 -365.745007 0.030747 BFGS: 43 15:04:46 -365.745358 0.026604 BFGS: 44 15:04:46 -365.745697 0.027890 BFGS: 45 15:04:46 -365.745984 0.028809 BFGS: 46 15:04:46 -365.746204 0.026867 BFGS: 47 15:04:46 -365.746363 0.019562 BFGS: 48 15:04:47 -365.746478 0.015389 BFGS: 49 15:04:47 -365.746570 0.014978 BFGS: 50 15:04:47 -365.746655 0.014392 BFGS: 51 15:04:47 -365.746737 0.015953 BFGS: 52 15:04:47 -365.746814 0.014045 BFGS: 53 15:04:47 -365.746884 0.012855 BFGS: 54 15:04:47 -365.746946 0.014107 BFGS: 55 15:04:47 -365.747006 0.014275 BFGS: 56 15:04:47 -365.747073 0.011333 BFGS: 57 15:04:47 -365.747154 0.014180 BFGS: 58 15:04:47 -365.747240 0.013715 BFGS: 59 15:04:47 -365.747312 0.012798 BFGS: 60 15:04:47 -365.747363 0.011392 BFGS: 61 15:04:48 -365.747401 0.008720 BFGS: 62 15:04:48 -365.747433 0.008213 BFGS: 63 15:04:48 -365.747459 0.006959 BFGS: 64 15:04:48 -365.747480 0.007565 BFGS: 65 15:04:48 -365.747498 0.007175 BFGS: 66 15:04:48 -365.747515 0.006689 BFGS: 67 15:04:48 -365.747531 0.005428 BFGS: 68 15:04:48 -365.747543 0.004667 BFGS: 69 15:04:48 -365.747553 0.004448 BFGS: 70 15:04:48 -365.747562 0.004339 BFGS: 71 15:04:48 -365.747568 0.003936 BFGS: 72 15:04:48 -365.747573 0.003775 BFGS: 73 15:04:48 -365.747577 0.003602 BFGS: 74 15:04:48 -365.747583 0.004577 BFGS: 75 15:04:48 -365.747588 0.004328 BFGS: 76 15:04:48 -365.747593 0.003286 BFGS: 77 15:04:48 -365.747599 0.003437 BFGS: 78 15:04:48 -365.747604 0.003326 BFGS: 79 15:04:48 -365.747609 0.003237 BFGS: 80 15:04:49 -365.747613 0.002435 BFGS: 81 15:04:49 -365.747615 0.002445 BFGS: 82 15:04:49 -365.747618 0.002211 BFGS: 83 15:04:49 -365.747619 0.002198 BFGS: 84 15:04:49 -365.747621 0.002365 BFGS: 85 15:04:49 -365.747623 0.002449 BFGS: 86 15:04:49 -365.747627 0.002695 BFGS: 87 15:04:49 -365.747631 0.003228 BFGS: 88 15:04:49 -365.747635 0.002748 BFGS: 89 15:04:49 -365.747637 0.002184 BFGS: 90 15:04:49 -365.747639 0.001797 BFGS: 91 15:04:49 -365.747641 0.002445 BFGS: 92 15:04:49 -365.747643 0.002410 BFGS: 93 15:04:50 -365.747646 0.001960 BFGS: 94 15:04:50 -365.747647 0.001826 BFGS: 95 15:04:50 -365.747649 0.001710 BFGS: 96 15:04:50 -365.747650 0.001490 BFGS: 97 15:04:50 -365.747651 0.001485 BFGS: 98 15:04:50 -365.747652 0.001361 BFGS: 99 15:04:50 -365.747652 0.001070 BFGS: 100 15:04:50 -365.747653 0.001068 BFGS: 101 15:04:50 -365.747653 0.001223 BFGS: 102 15:04:50 -365.747654 0.001077 BFGS: 103 15:04:50 -365.747654 0.001062 BFGS: 104 15:04:50 -365.747655 0.001011 BFGS: 105 15:04:50 -365.747655 0.001084 BFGS: 106 15:04:50 -365.747656 0.001043 BFGS: 107 15:04:50 -365.747657 0.001064 BFGS: 108 15:04:50 -365.747657 0.001279 BFGS: 109 15:04:50 -365.747658 0.001121 BFGS: 110 15:04:50 -365.747659 0.000914 BFGS: 111 15:04:50 -365.747659 0.001035 BFGS: 112 15:04:51 -365.747660 0.001354 BFGS: 113 15:04:51 -365.747660 0.001332 BFGS: 114 15:04:51 -365.747661 0.000912 BFGS: 115 15:04:51 -365.747661 0.000772 BFGS: 116 15:04:51 -365.747661 0.000559 BFGS: 117 15:04:51 -365.747661 0.000568 BFGS: 118 15:04:51 -365.747661 0.000570 BFGS: 119 15:04:51 -365.747661 0.000564 BFGS: 120 15:04:51 -365.747661 0.000547 BFGS: 121 15:04:51 -365.747662 0.000509 BFGS: 122 15:04:51 -365.747662 0.000646 BFGS: 123 15:04:51 -365.747662 0.000662 BFGS: 124 15:04:51 -365.747662 0.000644 BFGS: 125 15:04:51 -365.747662 0.000515 BFGS: 126 15:04:51 -365.747662 0.000425 BFGS: 127 15:04:51 -365.747662 0.000411 BFGS: 128 15:04:51 -365.747662 0.000344 BFGS: 129 15:04:51 -365.747663 0.000321 BFGS: 130 15:04:52 -365.747663 0.000260 BFGS: 131 15:04:52 -365.747663 0.000273 BFGS: 132 15:04:52 -365.747663 0.000251 BFGS: 133 15:04:52 -365.747663 0.000181 BFGS: 134 15:04:52 -365.747663 0.000138 BFGS: 135 15:04:52 -365.747663 0.000108 BFGS: 136 15:04:52 -365.747663 0.000100 BFGS: 137 15:04:52 -365.747663 0.000107 BFGS: 138 15:04:52 -365.747663 0.000137 BFGS: 139 15:04:52 -365.747663 0.000153 BFGS: 140 15:04:52 -365.747663 0.000129 BFGS: 141 15:04:52 -365.747663 0.000089 BFGS: 142 15:04:52 -365.747663 0.000088 BFGS: 143 15:04:52 -365.747663 0.000086 BFGS: 144 15:04:52 -365.747663 0.000094 BFGS: 145 15:04:52 -365.747663 0.000135 BFGS: 146 15:04:53 -365.747663 0.000151 BFGS: 147 15:04:53 -365.747663 0.000119 BFGS: 148 15:04:53 -365.747663 0.000082 BFGS: 149 15:04:53 -365.747663 0.000058 BFGS: 150 15:04:53 -365.747663 0.000057 BFGS: 151 15:04:53 -365.747663 0.000055 BFGS: 152 15:04:53 -365.747663 0.000054 BFGS: 153 15:04:53 -365.747663 0.000049 BFGS: 154 15:04:53 -365.747663 0.000044 BFGS: 155 15:04:53 -365.747663 0.000061 BFGS: 156 15:04:53 -365.747663 0.000072 BFGS: 157 15:04:53 -365.747663 0.000061 BFGS: 158 15:04:54 -365.747663 0.000034 BFGS: 159 15:04:54 -365.747663 0.000030 BFGS: 160 15:04:54 -365.747663 0.000024 BFGS: 161 15:04:54 -365.747663 0.000023 BFGS: 162 15:04:54 -365.747663 0.000028 BFGS: 163 15:04:54 -365.747663 0.000036 BFGS: 164 15:04:54 -365.747663 0.000043 BFGS: 165 15:04:54 -365.747663 0.000038 BFGS: 166 15:04:54 -365.747663 0.000029 BFGS: 167 15:04:54 -365.747663 0.000020 BFGS: 168 15:04:54 -365.747663 0.000010 BFGS: 169 15:04:54 -365.747663 0.000010 BFGS: 170 15:04:54 -365.747663 0.000009 BFGS: 171 15:04:54 -365.747663 0.000009 BFGS: 172 15:04:55 -365.747663 0.000009 BFGS: 173 15:04:55 -365.747663 0.000009 BFGS: 174 15:04:55 -365.747663 0.000009 BFGS: 175 15:04:55 -365.747663 0.000011 BFGS: 176 15:04:55 -365.747663 0.000013 BFGS: 177 15:04:55 -365.747663 0.000013 BFGS: 178 15:04:55 -365.747663 0.000009 BFGS: 179 15:04:55 -365.747663 0.000005 BFGS: 180 15:04:55 -365.747663 0.000003 BFGS: 181 15:04:55 -365.747663 0.000002 BFGS: 182 15:04:55 -365.747663 0.000003 BFGS: 183 15:04:55 -365.747663 0.000003 BFGS: 184 15:04:55 -365.747663 0.000004 BFGS: 185 15:04:55 -365.747663 0.000004 BFGS: 186 15:04:56 -365.747663 0.000003 BFGS: 187 15:04:56 -365.747663 0.000003 BFGS: 188 15:04:56 -365.747663 0.000002 BFGS: 189 15:04:56 -365.747663 0.000001 BFGS: 190 15:04:56 -365.747663 0.000001 BFGS: 191 15:04:56 -365.747663 0.000001 BFGS: 192 15:04:56 -365.747663 0.000001 BFGS: 193 15:04:56 -365.747663 0.000001 BFGS: 194 15:04:56 -365.747663 0.000000 BFGS: 195 15:04:57 -365.747663 0.000000 BFGS: 196 15:04:57 -365.747663 0.000000 BFGS: 197 15:04:57 -365.747663 0.000000 BFGS: 198 15:04:57 -365.747663 0.000000 BFGS: 199 15:04:57 -365.747663 0.000000 BFGS: 200 15:04:57 -365.747663 0.000000 BFGS: 201 15:04:57 -365.747663 0.000000 BFGS: 202 15:04:58 -365.747663 0.000000 BFGS: 203 15:04:58 -365.747663 0.000000 BFGS: 204 15:04:58 -365.747663 0.000000 BFGS: 205 15:04:58 -365.747663 0.000000 BFGS: 206 15:04:58 -365.747663 0.000000 BFGS: 207 15:04:58 -365.747663 0.000000 BFGS: 208 15:04:58 -365.747663 0.000000 BFGS: 209 15:04:58 -365.747663 0.000000 BFGS: 210 15:04:58 -365.747663 0.000000 BFGS: 211 15:04:59 -365.747663 0.000000 BFGS: 212 15:04:59 -365.747663 0.000000 BFGS: 213 15:04:59 -365.747663 0.000000 BFGS: 214 15:04:59 -365.747663 0.000000 BFGS: 215 15:04:59 -365.747663 0.000000 BFGS: 216 15:04:59 -365.747663 0.000000 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0.000000 BFGS: 1771 15:05:58 -365.747663 0.000000 BFGS: 1772 15:05:58 -365.747663 0.000000 BFGS: 1773 15:05:58 -365.747663 0.000000 BFGS: 1774 15:05:58 -365.747663 0.000000 BFGS: 1775 15:05:58 -365.747663 0.000000 BFGS: 1776 15:05:58 -365.747663 0.000000 BFGS: 1777 15:05:58 -365.747663 0.000000 BFGS: 1778 15:05:58 -365.747663 0.000000 BFGS: 1779 15:05:58 -365.747663 0.000000 BFGS: 1780 15:05:58 -365.747663 0.000000 BFGS: 1781 15:05:58 -365.747663 0.000000 BFGS: 1782 15:05:58 -365.747663 0.000000 BFGS: 1783 15:05:58 -365.747663 0.000000 BFGS: 1784 15:05:58 -365.747663 0.000000 BFGS: 1785 15:05:58 -365.747663 0.000000 BFGS: 1786 15:05:58 -365.747663 0.000000 BFGS: 1787 15:05:58 -365.747663 0.000000 BFGS: 1788 15:05:58 -365.747663 0.000000 BFGS: 1789 15:05:58 -365.747663 0.000000 BFGS: 1790 15:05:58 -365.747663 0.000000 BFGS: 1791 15:05:58 -365.747663 0.000000 BFGS: 1792 15:05:58 -365.747663 0.000000 BFGS: 1793 15:05:58 -365.747663 0.000000 BFGS: 1794 15:05:58 -365.747663 0.000000 BFGS: 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0.000000 BFGS: 1990 15:06:03 -365.747663 0.000000 BFGS: 1991 15:06:03 -365.747663 0.000000 BFGS: 1992 15:06:03 -365.747663 0.000000 BFGS: 1993 15:06:03 -365.747663 0.000000 BFGS: 1994 15:06:03 -365.747663 0.000000 BFGS: 1995 15:06:03 -365.747663 0.000000 BFGS: 1996 15:06:03 -365.747663 0.000000 BFGS: 1997 15:06:03 -365.747663 0.000000 BFGS: 1998 15:06:03 -365.747663 0.000000 BFGS: 1999 15:06:03 -365.747663 0.000000 BFGS: 2000 15:06:03 -365.747663 0.000000 BFGS: 2001 15:06:03 -365.747663 0.000000 BFGS: 2002 15:06:03 -365.747663 0.000000 BFGS: 2003 15:06:03 -365.747663 0.000000 BFGS: 2004 15:06:03 -365.747663 0.000000 BFGS: 2005 15:06:03 -365.747663 0.000000 BFGS: 2006 15:06:03 -365.747663 0.000000 BFGS: 2007 15:06:03 -365.747663 0.000000 BFGS: 2008 15:06:03 -365.747663 0.000000 BFGS: 2009 15:06:03 -365.747663 0.000000 BFGS: 2010 15:06:03 -365.747663 0.000000 BFGS: 2011 15:06:03 -365.747663 0.000000 BFGS: 2012 15:06:03 -365.747663 0.000000 BFGS: 2013 15:06:03 -365.747663 0.000000 BFGS: 2014 15:06:03 -365.747663 0.000000 BFGS: 2015 15:06:03 -365.747663 0.000000 BFGS: 2016 15:06:03 -365.747663 0.000000 BFGS: 2017 15:06:03 -365.747663 0.000000 BFGS: 2018 15:06:03 -365.747663 0.000000 BFGS: 2019 15:06:03 -365.747663 0.000000 BFGS: 2020 15:06:03 -365.747663 0.000000 BFGS: 2021 15:06:03 -365.747663 0.000000 BFGS: 2022 15:06:03 -365.747663 0.000000 BFGS: 2023 15:06:04 -365.747663 0.000000 BFGS: 2024 15:06:04 -365.747663 0.000000 BFGS: 2025 15:06:04 -365.747663 0.000000 BFGS: 2026 15:06:04 -365.747663 0.000000 BFGS: 2027 15:06:04 -365.747663 0.000000 BFGS: 2028 15:06:04 -365.747663 0.000000 BFGS: 2029 15:06:04 -365.747663 0.000000 BFGS: 2030 15:06:04 -365.747663 0.000000 BFGS: 2031 15:06:04 -365.747663 0.000000 BFGS: 2032 15:06:04 -365.747663 0.000000 BFGS: 2033 15:06:04 -365.747663 0.000000 BFGS: 2034 15:06:04 -365.747663 0.000000 BFGS: 2035 15:06:04 -365.747663 0.000000 BFGS: 2036 15:06:04 -365.747663 0.000000 BFGS: 2037 15:06:04 -365.747663 0.000000 BFGS: 2038 15:06:04 -365.747663 0.000000 BFGS: 2039 15:06:04 -365.747663 0.000000 BFGS: 2040 15:06:04 -365.747663 0.000000 BFGS: 2041 15:06:04 -365.747663 0.000000 BFGS: 2042 15:06:04 -365.747663 0.000000 BFGS: 2043 15:06:04 -365.747663 0.000000 BFGS: 2044 15:06:04 -365.747663 0.000000 BFGS: 2045 15:06:04 -365.747663 0.000000 BFGS: 2046 15:06:04 -365.747663 0.000000 BFGS: 2047 15:06:04 -365.747663 0.000000 BFGS: 2048 15:06:04 -365.747663 0.000000 BFGS: 2049 15:06:04 -365.747663 0.000000 BFGS: 2050 15:06:04 -365.747663 0.000000 BFGS: 2051 15:06:04 -365.747663 0.000000 BFGS: 2052 15:06:04 -365.747663 0.000000 BFGS: 2053 15:06:04 -365.747663 0.000000 BFGS: 2054 15:06:04 -365.747663 0.000000 BFGS: 2055 15:06:04 -365.747663 0.000000 BFGS: 2056 15:06:04 -365.747663 0.000000 BFGS: 2057 15:06:04 -365.747663 0.000000 BFGS: 2058 15:06:04 -365.747663 0.000000 BFGS: 2059 15:06:04 -365.747663 0.000000 BFGS: 2060 15:06:04 -365.747663 0.000000 BFGS: 2061 15:06:04 -365.747663 0.000000 BFGS: 2062 15:06:04 -365.747663 0.000000 BFGS: 2063 15:06:04 -365.747663 0.000000 BFGS: 2064 15:06:04 -365.747663 0.000000 BFGS: 2065 15:06:04 -365.747663 0.000000 BFGS: 2066 15:06:04 -365.747663 0.000000 BFGS: 2067 15:06:04 -365.747663 0.000000 BFGS: 2068 15:06:05 -365.747663 0.000000 BFGS: 2069 15:06:05 -365.747663 0.000000 BFGS: 2070 15:06:05 -365.747663 0.000000 BFGS: 2071 15:06:05 -365.747663 0.000000 BFGS: 2072 15:06:05 -365.747663 0.000000 BFGS: 2073 15:06:05 -365.747663 0.000000 BFGS: 2074 15:06:05 -365.747663 0.000000 BFGS: 2075 15:06:05 -365.747663 0.000000 BFGS: 2076 15:06:05 -365.747663 0.000000 BFGS: 2077 15:06:05 -365.747663 0.000000 BFGS: 2078 15:06:05 -365.747663 0.000000 BFGS: 2079 15:06:05 -365.747663 0.000000 BFGS: 2080 15:06:05 -365.747663 0.000000 BFGS: 2081 15:06:05 -365.747663 0.000000 BFGS: 2082 15:06:05 -365.747663 0.000000 BFGS: 2083 15:06:05 -365.747663 0.000000 BFGS: 2084 15:06:05 -365.747663 0.000000 BFGS: 2085 15:06:05 -365.747663 0.000000 BFGS: 2086 15:06:05 -365.747663 0.000000 Minimization converged after 2086 steps. Maximum force component: 2.087736258875279e-09 eV/Angstrom Maximum stress component: 4.74748802714248e-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 = [[0.23257466 0.36723818 0.66819675] [0.76742534 0.63276182 0.33180325] [0.53202713 0.85826492 0.09106096] [0.46797287 0.14173508 0.90893904] [0.33655361 0.68536484 0.97893998] [0.66344639 0.31463516 0.02106002] [0.14283914 0.51394387 0.86074734] [0.85716086 0.48605613 0.13925266] [0.44015825 0.81363886 0.73855846] [0.55984175 0.18636114 0.26144154] [0.35920105 0.98922565 0.62167716] [0.64079895 0.01077435 0.37832284] [0.43781779 0.85103027 0.39676016] [0.56218221 0.14896973 0.60323984] [0.00311783 0.64434899 0.39078174] [0.99688217 0.35565101 0.60921826] [0.17640116 0.62447266 0.20100698] [0.82359884 0.37552734 0.79899302] [0.16071609 0.53400166 0.51388071] [0.83928391 0.46599834 0.48611929] [0.23102178 0.76597827 0.51494486] [0.76897822 0.23402173 0.48505514] [0.45285577 0.33370155 0.10187825] [0.54714423 0.66629845 0.89812175] [0.30543169 0.47744035 0.10839069] [0.69456831 0.52255965 0.89160931] [0.36609613 0.21889738 0.62634644] [0.63390387 0.78110262 0.37365356] [0.47263116 0.45098595 0.71806221] [0.52736884 0.54901405 0.28193779] [0.35893281 0.37587415 0.39318093] [0.64106719 0.62412585 0.60681907] [0.35661204 0.35266226 0.60249487] [0.64338796 0.64733774 0.39750513] [0.41133299 0.43397107 0.22041927] [0.58866701 0.56602893 0.77958073] [0.14362724 0.64398111 0.40375915] [0.85637276 0.35601889 0.59624085] [0.3656339 0.85429189 0.56927709] [0.6343661 0.14570811 0.43072291] [0.13253969 0.44137922 0.66361863] [0.86746031 0.55862078 0.33638137] [0.23854438 0.5747362 0.03947914] [0.76145562 0.4252638 0.96052086] [0.46447926 0.75749937 0.92558908] [0.53552074 0.24250063 0.07441092] [0.56234979 0.87554496 0.30879248] [0.43765021 0.12445504 0.69120752]] cellpar = Cell([[11.522424013769418, -0.003349549686210423, -0.05123354820702241], [-2.986730447198228, 11.232491426086973, 0.002958337519956146], [-0.8354863016000723, -0.8541212452148536, 7.367017090600106]]) forces = [[ 3.71167687e-11 4.55869791e-10 -7.94139568e-10] [-3.71167687e-11 -4.55869791e-10 7.94139568e-10] [ 1.15107679e-10 -6.56918062e-10 7.72097621e-10] [-1.15107679e-10 6.56918062e-10 -7.72097621e-10] [-3.81508484e-10 -2.31827058e-10 9.38693745e-10] [ 3.81508484e-10 2.31827058e-10 -9.38693745e-10] [ 4.84971962e-10 -3.87662006e-10 2.86477898e-10] [-4.84971962e-10 3.87662006e-10 -2.86477898e-10] [-9.07163771e-10 4.24635742e-10 1.33464979e-09] [ 9.07163771e-10 -4.24635742e-10 -1.33464979e-09] [ 9.78470843e-10 1.02140273e-10 -7.71695889e-10] [-9.78470843e-10 -1.02140273e-10 7.71695889e-10] [ 1.31868338e-09 -2.08773626e-09 1.22539446e-09] [-1.31868338e-09 2.08773626e-09 -1.22539446e-09] [-2.19891598e-10 9.14493112e-11 8.01205228e-11] [ 2.19891598e-10 -9.14493112e-11 -8.01205228e-11] [-2.06907537e-11 -7.00773930e-10 8.37839765e-10] [ 2.06907537e-11 7.00773930e-10 -8.37839765e-10] [-3.99434616e-10 -3.48580973e-11 4.06093847e-10] [ 3.99434616e-10 3.48580973e-11 -4.06093847e-10] [ 4.59635547e-11 -2.52216535e-10 4.25285438e-10] [-4.59635547e-11 2.52216535e-10 -4.25285438e-10] [ 9.26529761e-10 7.27188247e-10 -1.68304077e-10] [-9.26529761e-10 -7.27188247e-10 1.68304077e-10] [ 4.07055476e-10 -1.02458151e-10 -2.27977011e-10] [-4.07055476e-10 1.02458151e-10 2.27977011e-10] [-1.32892609e-09 -2.97459523e-10 -1.04819004e-09] [ 1.32892609e-09 2.97459523e-10 1.04819004e-09] [ 2.50392374e-10 -3.74981942e-10 -9.54868983e-10] [-2.50392374e-10 3.74981942e-10 9.54868983e-10] [-5.50866138e-11 -2.46708026e-10 -8.71994373e-10] [ 5.50866138e-11 2.46708026e-10 8.71994373e-10] [-3.25080141e-10 -1.36776499e-11 -9.76031387e-10] [ 3.25080141e-10 1.36776499e-11 9.76031387e-10] [ 2.10241757e-10 3.64762629e-10 -9.56189616e-11] [-2.10241757e-10 -3.64762629e-10 9.56189616e-11] [-4.58982742e-10 -5.02352486e-10 7.12654049e-10] [ 4.58982742e-10 5.02352486e-10 -7.12654049e-10] [ 3.60659747e-10 -5.49055600e-10 3.79310750e-10] [-3.60659747e-10 5.49055600e-10 -3.79310750e-10] [ 1.38137605e-10 -2.94002290e-12 -2.17374577e-10] [-1.38137605e-10 2.94002290e-12 2.17374577e-10] [ 4.01129265e-11 -3.70959635e-10 6.44571744e-10] [-4.01129265e-11 3.70959635e-10 -6.44571744e-10] [-6.49760455e-10 -4.30586714e-10 3.68023912e-10] [ 6.49760455e-10 4.30586714e-10 -3.68023912e-10] [ 5.34747362e-10 -7.58701446e-10 8.52572586e-10] [-5.34747362e-10 7.58701446e-10 -8.52572586e-10]] stress = [-3.23396954e-10 -1.56151615e-10 -6.15341218e-13 4.74748803e-10 -8.24041589e-11 3.22189327e-11] energy per atom = -7.619742973289555 =============================================== ==== 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 15:06:07 -331.137433 4.449653 BFGS: 1 15:06:07 -336.185029 2.199911 BFGS: 2 15:06:07 -337.331092 1.014622 BFGS: 3 15:06:07 -337.436699 0.647363 BFGS: 4 15:06:07 -337.511056 0.599099 BFGS: 5 15:06:07 -337.590607 0.578959 BFGS: 6 15:06:07 -337.672895 0.513941 BFGS: 7 15:06:07 -337.731028 0.394739 BFGS: 8 15:06:07 -337.762847 0.362360 BFGS: 9 15:06:07 -337.784731 0.343638 BFGS: 10 15:06:07 -337.804392 0.320672 BFGS: 11 15:06:07 -337.820976 0.288734 BFGS: 12 15:06:08 -337.831606 0.254722 BFGS: 13 15:06:08 -337.837758 0.230018 BFGS: 14 15:06:08 -337.843280 0.211812 BFGS: 15 15:06:08 -337.849182 0.201257 BFGS: 16 15:06:08 -337.856579 0.196606 BFGS: 17 15:06:08 -337.866837 0.192556 BFGS: 18 15:06:08 -337.877383 0.193931 BFGS: 19 15:06:08 -337.888339 0.193327 BFGS: 20 15:06:08 -337.899492 0.187621 BFGS: 21 15:06:08 -337.910601 0.182311 BFGS: 22 15:06:08 -337.921438 0.177027 BFGS: 23 15:06:08 -337.931804 0.168754 BFGS: 24 15:06:08 -337.941533 0.158179 BFGS: 25 15:06:08 -337.950498 0.145809 BFGS: 26 15:06:08 -337.958599 0.132018 BFGS: 27 15:06:08 -337.965768 0.117079 BFGS: 28 15:06:08 -337.971956 0.102155 BFGS: 29 15:06:08 -337.977129 0.089483 BFGS: 30 15:06:09 -337.981271 0.076242 BFGS: 31 15:06:09 -337.984375 0.062494 BFGS: 32 15:06:09 -337.986455 0.048279 BFGS: 33 15:06:09 -337.987572 0.035391 BFGS: 34 15:06:09 -337.987962 0.037050 BFGS: 35 15:06:09 -337.988739 0.037951 BFGS: 36 15:06:09 -337.989842 0.037647 BFGS: 37 15:06:09 -337.990750 0.037785 BFGS: 38 15:06:09 -337.991186 0.038536 BFGS: 39 15:06:09 -337.991462 0.038293 BFGS: 40 15:06:09 -337.991826 0.039318 BFGS: 41 15:06:09 -337.992486 0.048379 BFGS: 42 15:06:09 -337.993535 0.074637 BFGS: 43 15:06:09 -337.995496 0.135396 BFGS: 44 15:06:09 -337.998771 0.238841 BFGS: 45 15:06:09 -338.032863 0.595844 BFGS: 46 15:06:09 -338.148675 1.180155 BFGS: 47 15:06:09 -338.324262 1.718914 BFGS: 48 15:06:09 -338.407804 2.562893 BFGS: 49 15:06:09 -338.813582 2.665667 BFGS: 50 15:06:09 -339.203061 2.923901 BFGS: 51 15:06:10 -339.529917 2.923922 BFGS: 52 15:06:10 -339.748406 2.693039 BFGS: 53 15:06:10 -339.865884 2.825174 BFGS: 54 15:06:10 -339.937230 2.813740 BFGS: 55 15:06:10 -340.022166 2.820595 BFGS: 56 15:06:10 -340.146093 2.864547 BFGS: 57 15:06:10 -340.285345 2.921197 BFGS: 58 15:06:10 -340.412504 2.782340 BFGS: 59 15:06:10 -340.545042 2.341415 BFGS: 60 15:06:10 -340.667573 1.561230 BFGS: 61 15:06:10 -340.789173 1.056729 BFGS: 62 15:06:10 -340.903723 1.082814 BFGS: 63 15:06:10 -341.009361 1.086361 BFGS: 64 15:06:10 -341.109136 1.076398 BFGS: 65 15:06:10 -341.205662 1.052209 BFGS: 66 15:06:10 -341.299529 1.004021 BFGS: 67 15:06:10 -341.391880 0.916971 BFGS: 68 15:06:10 -341.483772 0.807294 BFGS: 69 15:06:10 -341.572698 0.693669 BFGS: 70 15:06:10 -341.658952 0.615815 BFGS: 71 15:06:10 -341.741378 0.617228 BFGS: 72 15:06:10 -341.820680 0.607576 BFGS: 73 15:06:10 -341.896217 0.597586 BFGS: 74 15:06:10 -341.967607 0.585762 BFGS: 75 15:06:10 -342.034661 0.570818 BFGS: 76 15:06:10 -342.096796 0.556237 BFGS: 77 15:06:10 -342.154904 0.538140 BFGS: 78 15:06:11 -342.209678 0.516780 BFGS: 79 15:06:11 -342.261560 0.541178 BFGS: 80 15:06:11 -342.310929 0.572252 BFGS: 81 15:06:11 -342.358978 0.579675 BFGS: 82 15:06:11 -342.405472 0.567543 BFGS: 83 15:06:11 -342.449289 0.544621 BFGS: 84 15:06:11 -342.491393 0.507713 BFGS: 85 15:06:11 -342.530367 0.467338 BFGS: 86 15:06:11 -342.567052 0.416792 BFGS: 87 15:06:11 -342.600891 0.365516 BFGS: 88 15:06:11 -342.633633 0.329272 BFGS: 89 15:06:11 -342.662095 0.378977 BFGS: 90 15:06:11 -342.691870 0.471866 BFGS: 91 15:06:11 -342.709546 0.480511 BFGS: 92 15:06:11 -342.735236 0.518664 BFGS: 93 15:06:11 -342.760643 0.455595 BFGS: 94 15:06:11 -342.788517 0.334660 BFGS: 95 15:06:11 -342.809464 0.259563 BFGS: 96 15:06:11 -342.828166 0.251727 BFGS: 97 15:06:11 -342.843835 0.226317 BFGS: 98 15:06:11 -342.858316 0.229315 BFGS: 99 15:06:11 -342.871017 0.208856 BFGS: 100 15:06:11 -342.882892 0.206183 BFGS: 101 15:06:11 -342.893587 0.195364 BFGS: 102 15:06:11 -342.903668 0.193087 BFGS: 103 15:06:11 -342.912888 0.185806 BFGS: 104 15:06:12 -342.921634 0.184016 BFGS: 105 15:06:12 -342.929691 0.178531 BFGS: 106 15:06:12 -342.937369 0.176676 BFGS: 107 15:06:12 -342.944450 0.171840 BFGS: 108 15:06:12 -342.951221 0.179408 BFGS: 109 15:06:12 -342.957439 0.182814 BFGS: 110 15:06:12 -342.963396 0.188938 BFGS: 111 15:06:12 -342.968819 0.186998 BFGS: 112 15:06:12 -342.974008 0.188662 BFGS: 113 15:06:12 -342.978687 0.181684 BFGS: 114 15:06:12 -342.983132 0.178300 BFGS: 115 15:06:12 -342.987102 0.166367 BFGS: 116 15:06:12 -342.990823 0.157266 BFGS: 117 15:06:12 -342.994122 0.139594 BFGS: 118 15:06:12 -342.997178 0.123299 BFGS: 119 15:06:12 -342.999839 0.096560 BFGS: 120 15:06:12 -343.002303 0.070119 BFGS: 121 15:06:12 -343.004455 0.068393 BFGS: 122 15:06:12 -343.006081 0.049120 BFGS: 123 15:06:12 -343.007785 0.054591 BFGS: 124 15:06:12 -343.009150 0.051559 BFGS: 125 15:06:12 -343.009729 0.040721 BFGS: 126 15:06:12 -343.010042 0.025630 BFGS: 127 15:06:12 -343.010601 0.026191 BFGS: 128 15:06:12 -343.011206 0.038423 BFGS: 129 15:06:12 -343.011713 0.054148 BFGS: 130 15:06:12 -343.012119 0.059451 BFGS: 131 15:06:12 -343.012664 0.056753 BFGS: 132 15:06:12 -343.013516 0.054030 BFGS: 133 15:06:12 -343.014545 0.046578 BFGS: 134 15:06:12 -343.015337 0.048426 BFGS: 135 15:06:12 -343.015804 0.045086 BFGS: 136 15:06:12 -343.016174 0.044083 BFGS: 137 15:06:13 -343.016656 0.043298 BFGS: 138 15:06:13 -343.017202 0.036367 BFGS: 139 15:06:13 -343.017661 0.034903 BFGS: 140 15:06:13 -343.018082 0.035762 BFGS: 141 15:06:13 -343.018650 0.031047 BFGS: 142 15:06:13 -343.019470 0.033229 BFGS: 143 15:06:13 -343.020499 0.039596 BFGS: 144 15:06:13 -343.021354 0.041082 BFGS: 145 15:06:13 -343.021948 0.044481 BFGS: 146 15:06:13 -343.022475 0.058741 BFGS: 147 15:06:13 -343.023091 0.069132 BFGS: 148 15:06:13 -343.023881 0.067041 BFGS: 149 15:06:13 -343.024744 0.051814 BFGS: 150 15:06:13 -343.025566 0.035439 BFGS: 151 15:06:13 -343.026173 0.033174 BFGS: 152 15:06:13 -343.026831 0.041623 BFGS: 153 15:06:13 -343.027605 0.051062 BFGS: 154 15:06:13 -343.028688 0.066819 BFGS: 155 15:06:13 -343.030051 0.070626 BFGS: 156 15:06:13 -343.031407 0.051188 BFGS: 157 15:06:13 -343.032432 0.037816 BFGS: 158 15:06:13 -343.033113 0.037333 BFGS: 159 15:06:13 -343.033628 0.032280 BFGS: 160 15:06:13 -343.034065 0.033309 BFGS: 161 15:06:13 -343.034389 0.025635 BFGS: 162 15:06:13 -343.034612 0.025339 BFGS: 163 15:06:13 -343.034778 0.015990 BFGS: 164 15:06:13 -343.034913 0.015121 BFGS: 165 15:06:14 -343.035022 0.015342 BFGS: 166 15:06:14 -343.035111 0.019132 BFGS: 167 15:06:14 -343.035197 0.016699 BFGS: 168 15:06:14 -343.035301 0.015277 BFGS: 169 15:06:14 -343.035439 0.016092 BFGS: 170 15:06:14 -343.035613 0.025296 BFGS: 171 15:06:14 -343.035805 0.030985 BFGS: 172 15:06:14 -343.035990 0.027287 BFGS: 173 15:06:14 -343.036152 0.017736 BFGS: 174 15:06:14 -343.036297 0.016258 BFGS: 175 15:06:14 -343.036427 0.020796 BFGS: 176 15:06:14 -343.036537 0.021532 BFGS: 177 15:06:14 -343.036633 0.019714 BFGS: 178 15:06:14 -343.036730 0.014581 BFGS: 179 15:06:14 -343.036845 0.016681 BFGS: 180 15:06:14 -343.036976 0.022486 BFGS: 181 15:06:14 -343.037112 0.019807 BFGS: 182 15:06:14 -343.037265 0.022786 BFGS: 183 15:06:14 -343.037482 0.024209 BFGS: 184 15:06:14 -343.037847 0.045981 BFGS: 185 15:06:14 -343.038435 0.071200 BFGS: 186 15:06:14 -343.039193 0.080411 BFGS: 187 15:06:14 -343.039920 0.067685 BFGS: 188 15:06:14 -343.040463 0.029517 BFGS: 189 15:06:14 -343.040749 0.027787 BFGS: 190 15:06:14 -343.040920 0.035481 BFGS: 191 15:06:14 -343.041026 0.018529 BFGS: 192 15:06:14 -343.041097 0.010790 BFGS: 193 15:06:14 -343.041150 0.009423 BFGS: 194 15:06:14 -343.041189 0.007646 BFGS: 195 15:06:14 -343.041224 0.008728 BFGS: 196 15:06:14 -343.041251 0.007993 BFGS: 197 15:06:14 -343.041281 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0.000000 BFGS: 9831 15:09:12 -343.045943 0.000000 BFGS: 9832 15:09:12 -343.045943 0.000000 BFGS: 9833 15:09:12 -343.045943 0.000000 BFGS: 9834 15:09:12 -343.045943 0.000000 BFGS: 9835 15:09:12 -343.045943 0.000000 BFGS: 9836 15:09:12 -343.045943 0.000000 BFGS: 9837 15:09:12 -343.045943 0.000000 BFGS: 9838 15:09:12 -343.045943 0.000000 BFGS: 9839 15:09:12 -343.045943 0.000000 BFGS: 9840 15:09:12 -343.045943 0.000000 BFGS: 9841 15:09:12 -343.045943 0.000000 BFGS: 9842 15:09:12 -343.045943 0.000000 BFGS: 9843 15:09:12 -343.045943 0.000000 BFGS: 9844 15:09:12 -343.045943 0.000000 BFGS: 9845 15:09:12 -343.045943 0.000000 BFGS: 9846 15:09:12 -343.045943 0.000000 BFGS: 9847 15:09:12 -343.045943 0.000000 BFGS: 9848 15:09:12 -343.045943 0.000000 BFGS: 9849 15:09:12 -343.045943 0.000000 BFGS: 9850 15:09:12 -343.045943 0.000000 BFGS: 9851 15:09:12 -343.045943 0.000000 BFGS: 9852 15:09:12 -343.045943 0.000000 BFGS: 9853 15:09:12 -343.045943 0.000000 BFGS: 9854 15:09:12 -343.045943 0.000000 BFGS: 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-343.045943 0.000000 BFGS: 9953 15:09:13 -343.045943 0.000000 BFGS: 9954 15:09:13 -343.045943 0.000000 BFGS: 9955 15:09:13 -343.045943 0.000000 BFGS: 9956 15:09:13 -343.045943 0.000000 BFGS: 9957 15:09:13 -343.045943 0.000000 BFGS: 9958 15:09:13 -343.045943 0.000000 BFGS: 9959 15:09:13 -343.045943 0.000000 BFGS: 9960 15:09:13 -343.045943 0.000000 BFGS: 9961 15:09:13 -343.045943 0.000000 BFGS: 9962 15:09:13 -343.045943 0.000000 BFGS: 9963 15:09:13 -343.045943 0.000000 BFGS: 9964 15:09:13 -343.045943 0.000000 BFGS: 9965 15:09:13 -343.045943 0.000000 BFGS: 9966 15:09:13 -343.045943 0.000000 BFGS: 9967 15:09:14 -343.045943 0.000000 BFGS: 9968 15:09:14 -343.045943 0.000000 BFGS: 9969 15:09:14 -343.045943 0.000000 BFGS: 9970 15:09:14 -343.045943 0.000000 BFGS: 9971 15:09:14 -343.045943 0.000000 BFGS: 9972 15:09:14 -343.045943 0.000000 BFGS: 9973 15:09:14 -343.045943 0.000000 BFGS: 9974 15:09:14 -343.045943 0.000000 BFGS: 9975 15:09:14 -343.045943 0.000000 BFGS: 9976 15:09:14 -343.045943 0.000000 BFGS: 9977 15:09:14 -343.045943 0.000000 BFGS: 9978 15:09:14 -343.045943 0.000000 BFGS: 9979 15:09:14 -343.045943 0.000000 BFGS: 9980 15:09:14 -343.045943 0.000000 BFGS: 9981 15:09:14 -343.045943 0.000000 BFGS: 9982 15:09:14 -343.045943 0.000000 BFGS: 9983 15:09:14 -343.045943 0.000000 BFGS: 9984 15:09:14 -343.045943 0.000000 BFGS: 9985 15:09:14 -343.045943 0.000000 BFGS: 9986 15:09:14 -343.045943 0.000000 BFGS: 9987 15:09:14 -343.045943 0.000000 BFGS: 9988 15:09:14 -343.045943 0.000000 BFGS: 9989 15:09:14 -343.045943 0.000000 BFGS: 9990 15:09:14 -343.045943 0.000000 BFGS: 9991 15:09:14 -343.045943 0.000000 BFGS: 9992 15:09:14 -343.045943 0.000000 BFGS: 9993 15:09:14 -343.045943 0.000000 BFGS: 9994 15:09:14 -343.045943 0.000000 BFGS: 9995 15:09:14 -343.045943 0.000000 BFGS: 9996 15:09:14 -343.045943 0.000000 BFGS: 9997 15:09:14 -343.045943 0.000000 BFGS: 9998 15:09:14 -343.045943 0.000000 BFGS: 9999 15:09:14 -343.045943 0.000000 BFGS: 10000 15:09:14 -343.045943 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.393473913085532e-08 eV/Angstrom Maximum stress component: 5.184033858651689e-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 = [[0.6916958 0.70319158 0.32287615] [0.3083042 0.29680842 0.67712385] [0.52468687 0.76281019 0.44302291] [0.47531313 0.23718981 0.55697709] [0.70127282 0.75265194 0.57664463] [0.29872718 0.24734806 0.42335537] [0.6830747 0.89469551 0.41271251] [0.3169253 0.10530449 0.58728749] [0.77838286 0.41286837 0.51953756] [0.22161714 0.58713163 0.48046244] [0.83877445 0.56379854 0.22503561] [0.16122555 0.43620146 0.77496439] [0.69113561 0.56331672 0.63810481] [0.30886439 0.43668328 0.36189519] [0.81915548 0.63034399 0.47073234] [0.18084452 0.36965601 0.52926766] [0.85658308 0.65990939 0.7243997 ] [0.14341692 0.34009061 0.2756003 ] [0.98683622 0.42344183 0.12014144] [0.01316378 0.57655817 0.87985856] [0.63104918 0.37106333 0.66009798] [0.36895082 0.62893667 0.33990202] [0.62357025 0.321505 0.40687799] [0.37642975 0.678495 0.59312201] [0.6813307 0.5062898 0.34619096] [0.3186693 0.4937102 0.65380904] [0.99497064 0.47053666 0.33429013] [0.00502936 0.52946334 0.66570987] [0.8216584 0.4740675 0.76673473] [0.1783416 0.5259325 0.23326527] [0.80636762 0.37757939 0.26689928] [0.19363238 0.62242061 0.73310072] [0.72076756 0.39731172 0.37632316] [0.27923244 0.60268828 0.62367684] [0.57182652 0.30909913 0.54146287] [0.42817348 0.69090087 0.45853713] [0.76792398 0.65973006 0.60953834] [0.23207602 0.34026994 0.39046166] [0.75785049 0.60581252 0.33125913] [0.24214951 0.39418748 0.66874087] [0.91134982 0.56252417 0.76737057] [0.08865018 0.43747583 0.23262943] [0.89361315 0.45928963 0.22772424] [0.10638685 0.54071037 0.77227576] [0.65041025 0.78298819 0.43779506] [0.34958975 0.21701181 0.56220494] [0.72933123 0.45187467 0.65703207] [0.27066877 0.54812533 0.34296793]] cellpar = Cell([[12.815103837264864, 0.03268369525318243, 0.0005863413906238262], [-0.7938122170380915, 13.332962578016305, 0.10646555504923694], [-0.2829681884162627, -0.9561719451921306, 10.225904783023344]]) forces = [[ 3.11384182e-08 3.36460752e-09 9.71301544e-10] [-3.11384182e-08 -3.36460752e-09 -9.71301544e-10] [-1.25916720e-08 -6.09746236e-09 -1.12917918e-08] [ 1.25916720e-08 6.09746236e-09 1.12917918e-08] [-5.33845949e-09 1.64332354e-09 1.17236048e-08] [ 5.33845949e-09 -1.64332354e-09 -1.17236048e-08] [ 1.47909009e-08 -1.52936671e-08 -4.51988686e-09] [-1.47909009e-08 1.52936671e-08 4.51988686e-09] [ 8.22519706e-09 2.10138121e-08 -2.42114864e-09] [-8.22519706e-09 -2.10138121e-08 2.42114864e-09] [ 2.40211155e-08 -9.51222337e-09 3.25400113e-09] [-2.40211155e-08 9.51222337e-09 -3.25400113e-09] [ 3.26837638e-09 -2.57004266e-09 -6.00373865e-09] [-3.26837638e-09 2.57004266e-09 6.00373865e-09] [-2.67414382e-09 -2.24219639e-09 -7.81169997e-09] [ 2.67414382e-09 2.24219639e-09 7.81169997e-09] [-1.42586021e-08 1.17652430e-08 1.46230502e-08] [ 1.42586021e-08 -1.17652430e-08 -1.46230502e-08] [ 2.27726426e-08 -5.93423451e-09 4.84054149e-09] [-2.27726426e-08 5.93423451e-09 -4.84054149e-09] [-1.35976870e-08 -9.04858271e-09 1.17924660e-08] [ 1.35976870e-08 9.04858271e-09 -1.17924660e-08] [-2.64935978e-09 6.98254048e-09 8.05712791e-09] [ 2.64935978e-09 -6.98254048e-09 -8.05712791e-09] [ 1.70295880e-08 -2.28581043e-08 -6.03755851e-09] [-1.70295880e-08 2.28581043e-08 6.03755851e-09] [ 6.76011586e-09 7.46383879e-09 -3.44370554e-09] [-6.76011586e-09 -7.46383879e-09 3.44370554e-09] [-2.96223390e-08 -4.07834946e-09 -6.51724617e-09] [ 2.96223390e-08 4.07834946e-09 6.51724617e-09] [ 1.07214827e-08 -1.24985457e-09 -9.65309636e-09] [-1.07214827e-08 1.24985457e-09 9.65309636e-09] [ 1.71958339e-08 -1.24392041e-08 2.11565137e-09] [-1.71958339e-08 1.24392041e-08 -2.11565137e-09] [-9.63349552e-09 9.03428689e-10 6.35233240e-09] [ 9.63349552e-09 -9.03428689e-10 -6.35233240e-09] [ 7.76838887e-09 3.64712331e-09 1.57059194e-09] [-7.76838887e-09 -3.64712331e-09 -1.57059194e-09] [ 3.37953166e-09 -1.72336015e-08 -8.66418296e-09] [-3.37953166e-09 1.72336015e-08 8.66418296e-09] [-3.39347391e-08 9.98284339e-10 -1.82935205e-09] [ 3.39347391e-08 -9.98284339e-10 1.82935205e-09] [ 2.33816474e-08 -2.15369692e-09 1.53682197e-08] [-2.33816474e-08 2.15369692e-09 -1.53682197e-08] [-2.10324179e-08 1.83654662e-08 -5.21678103e-10] [ 2.10324179e-08 -1.83654662e-08 5.21678103e-10] [-1.94288722e-08 -6.00520697e-09 -2.20732513e-10] [ 1.94288722e-08 6.00520697e-09 2.20732513e-10]] stress = [ 2.48359640e-11 2.60416669e-11 4.18753970e-10 2.57936945e-11 -5.18403386e-09 4.94676809e-10] energy per atom = -7.146790484618667 =============================================== ==== 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 15:09:16 -364.831106 2.357608 BFGS: 1 15:09:16 -365.295442 1.103063 BFGS: 2 15:09:16 -365.479166 0.573745 BFGS: 3 15:09:16 -365.541526 0.403401 BFGS: 4 15:09:16 -365.581668 0.365315 BFGS: 5 15:09:16 -365.599949 0.314394 BFGS: 6 15:09:16 -365.621405 0.219226 BFGS: 7 15:09:16 -365.639936 0.216743 BFGS: 8 15:09:16 -365.663899 0.243779 BFGS: 9 15:09:16 -365.690878 0.279260 BFGS: 10 15:09:16 -365.719190 0.250326 BFGS: 11 15:09:16 -365.742664 0.208762 BFGS: 12 15:09:16 -365.760682 0.244570 BFGS: 13 15:09:16 -365.774172 0.205231 BFGS: 14 15:09:16 -365.784904 0.212012 BFGS: 15 15:09:17 -365.794929 0.210033 BFGS: 16 15:09:17 -365.806872 0.217245 BFGS: 17 15:09:17 -365.822278 0.215644 BFGS: 18 15:09:17 -365.837540 0.214887 BFGS: 19 15:09:17 -365.851996 0.177582 BFGS: 20 15:09:17 -365.865085 0.160480 BFGS: 21 15:09:17 -365.876936 0.192283 BFGS: 22 15:09:17 -365.888232 0.178438 BFGS: 23 15:09:17 -365.899064 0.144551 BFGS: 24 15:09:17 -365.908462 0.171761 BFGS: 25 15:09:17 -365.918246 0.202207 BFGS: 26 15:09:17 -365.928772 0.187021 BFGS: 27 15:09:17 -365.938147 0.132479 BFGS: 28 15:09:17 -365.944479 0.102158 BFGS: 29 15:09:17 -365.948803 0.089167 BFGS: 30 15:09:17 -365.952756 0.087456 BFGS: 31 15:09:17 -365.957041 0.094569 BFGS: 32 15:09:17 -365.960890 0.087257 BFGS: 33 15:09:17 -365.963838 0.073976 BFGS: 34 15:09:17 -365.966160 0.080664 BFGS: 35 15:09:17 -365.968334 0.080019 BFGS: 36 15:09:17 -365.970408 0.071019 BFGS: 37 15:09:17 -365.972345 0.066595 BFGS: 38 15:09:17 -365.974137 0.055977 BFGS: 39 15:09:17 -365.975854 0.057908 BFGS: 40 15:09:17 -365.977502 0.057076 BFGS: 41 15:09:17 -365.979065 0.060748 BFGS: 42 15:09:17 -365.980544 0.059522 BFGS: 43 15:09:17 -365.981902 0.048787 BFGS: 44 15:09:17 -365.983070 0.045007 BFGS: 45 15:09:17 -365.984064 0.045229 BFGS: 46 15:09:17 -365.984984 0.045148 BFGS: 47 15:09:17 -365.985924 0.044825 BFGS: 48 15:09:17 -365.986902 0.044572 BFGS: 49 15:09:17 -365.987899 0.045836 BFGS: 50 15:09:17 -365.988947 0.050338 BFGS: 51 15:09:17 -365.990122 0.057984 BFGS: 52 15:09:17 -365.991420 0.059906 BFGS: 53 15:09:17 -365.992706 0.052679 BFGS: 54 15:09:17 -365.993874 0.052442 BFGS: 55 15:09:17 -365.994935 0.048100 BFGS: 56 15:09:17 -365.995929 0.054795 BFGS: 57 15:09:17 -365.996773 0.051417 BFGS: 58 15:09:18 -365.997392 0.038808 BFGS: 59 15:09:18 -365.997825 0.031895 BFGS: 60 15:09:18 -365.998197 0.025309 BFGS: 61 15:09:18 -365.998540 0.023605 BFGS: 62 15:09:18 -365.998831 0.023487 BFGS: 63 15:09:18 -365.999066 0.021661 BFGS: 64 15:09:18 -365.999286 0.020030 BFGS: 65 15:09:18 -365.999523 0.022065 BFGS: 66 15:09:18 -365.999748 0.019508 BFGS: 67 15:09:18 -365.999917 0.016351 BFGS: 68 15:09:18 -366.000044 0.020581 BFGS: 69 15:09:18 -366.000184 0.025963 BFGS: 70 15:09:18 -366.000384 0.026470 BFGS: 71 15:09:18 -366.000630 0.024954 BFGS: 72 15:09:18 -366.000835 0.021053 BFGS: 73 15:09:18 -366.000947 0.018404 BFGS: 74 15:09:18 -366.001012 0.012174 BFGS: 75 15:09:18 -366.001082 0.013047 BFGS: 76 15:09:18 -366.001175 0.013960 BFGS: 77 15:09:18 -366.001280 0.017826 BFGS: 78 15:09:18 -366.001372 0.019166 BFGS: 79 15:09:18 -366.001442 0.014655 BFGS: 80 15:09:18 -366.001497 0.009911 BFGS: 81 15:09:18 -366.001544 0.009527 BFGS: 82 15:09:18 -366.001585 0.010337 BFGS: 83 15:09:18 -366.001624 0.011727 BFGS: 84 15:09:18 -366.001667 0.010998 BFGS: 85 15:09:18 -366.001718 0.011148 BFGS: 86 15:09:18 -366.001773 0.013819 BFGS: 87 15:09:18 -366.001822 0.013354 BFGS: 88 15:09:18 -366.001863 0.010908 BFGS: 89 15:09:18 -366.001899 0.010444 BFGS: 90 15:09:18 -366.001934 0.009547 BFGS: 91 15:09:18 -366.001970 0.010311 BFGS: 92 15:09:18 -366.001999 0.008030 BFGS: 93 15:09:19 -366.002017 0.004836 BFGS: 94 15:09:19 -366.002027 0.004159 BFGS: 95 15:09:19 -366.002033 0.004191 BFGS: 96 15:09:19 -366.002039 0.004374 BFGS: 97 15:09:19 -366.002048 0.005790 BFGS: 98 15:09:19 -366.002060 0.006180 BFGS: 99 15:09:19 -366.002074 0.007133 BFGS: 100 15:09:19 -366.002088 0.005706 BFGS: 101 15:09:19 -366.002099 0.004920 BFGS: 102 15:09:19 -366.002106 0.003738 BFGS: 103 15:09:19 -366.002112 0.003923 BFGS: 104 15:09:19 -366.002119 0.004302 BFGS: 105 15:09:19 -366.002126 0.003636 BFGS: 106 15:09:19 -366.002133 0.003363 BFGS: 107 15:09:19 -366.002137 0.004088 BFGS: 108 15:09:19 -366.002142 0.004075 BFGS: 109 15:09:19 -366.002148 0.004333 BFGS: 110 15:09:19 -366.002156 0.004747 BFGS: 111 15:09:19 -366.002164 0.004401 BFGS: 112 15:09:19 -366.002171 0.004049 BFGS: 113 15:09:19 -366.002176 0.003369 BFGS: 114 15:09:19 -366.002179 0.002688 BFGS: 115 15:09:19 -366.002182 0.002207 BFGS: 116 15:09:19 -366.002185 0.002152 BFGS: 117 15:09:19 -366.002188 0.002262 BFGS: 118 15:09:19 -366.002191 0.002284 BFGS: 119 15:09:19 -366.002193 0.001838 BFGS: 120 15:09:19 -366.002195 0.001645 BFGS: 121 15:09:19 -366.002195 0.001430 BFGS: 122 15:09:19 -366.002196 0.001378 BFGS: 123 15:09:19 -366.002196 0.001362 BFGS: 124 15:09:19 -366.002197 0.001327 BFGS: 125 15:09:19 -366.002197 0.001501 BFGS: 126 15:09:19 -366.002198 0.001409 BFGS: 127 15:09:19 -366.002199 0.001226 BFGS: 128 15:09:19 -366.002200 0.001134 BFGS: 129 15:09:19 -366.002200 0.001121 BFGS: 130 15:09:20 -366.002201 0.001214 BFGS: 131 15:09:20 -366.002202 0.001340 BFGS: 132 15:09:20 -366.002202 0.001401 BFGS: 133 15:09:20 -366.002203 0.001627 BFGS: 134 15:09:20 -366.002204 0.001625 BFGS: 135 15:09:20 -366.002205 0.000946 BFGS: 136 15:09:20 -366.002205 0.000613 BFGS: 137 15:09:20 -366.002205 0.000498 BFGS: 138 15:09:20 -366.002205 0.000482 BFGS: 139 15:09:20 -366.002205 0.000507 BFGS: 140 15:09:20 -366.002205 0.000648 BFGS: 141 15:09:20 -366.002205 0.000750 BFGS: 142 15:09:20 -366.002206 0.000661 BFGS: 143 15:09:20 -366.002206 0.000432 BFGS: 144 15:09:20 -366.002206 0.000413 BFGS: 145 15:09:20 -366.002206 0.000483 BFGS: 146 15:09:20 -366.002206 0.000486 BFGS: 147 15:09:20 -366.002206 0.000642 BFGS: 148 15:09:20 -366.002206 0.000630 BFGS: 149 15:09:20 -366.002206 0.000464 BFGS: 150 15:09:20 -366.002206 0.000449 BFGS: 151 15:09:20 -366.002206 0.000400 BFGS: 152 15:09:20 -366.002207 0.000328 BFGS: 153 15:09:20 -366.002207 0.000269 BFGS: 154 15:09:20 -366.002207 0.000209 BFGS: 155 15:09:20 -366.002207 0.000200 BFGS: 156 15:09:20 -366.002207 0.000175 BFGS: 157 15:09:20 -366.002207 0.000192 BFGS: 158 15:09:20 -366.002207 0.000202 BFGS: 159 15:09:20 -366.002207 0.000222 BFGS: 160 15:09:20 -366.002207 0.000222 BFGS: 161 15:09:20 -366.002207 0.000175 BFGS: 162 15:09:20 -366.002207 0.000121 BFGS: 163 15:09:20 -366.002207 0.000098 BFGS: 164 15:09:21 -366.002207 0.000095 BFGS: 165 15:09:21 -366.002207 0.000093 BFGS: 166 15:09:21 -366.002207 0.000092 BFGS: 167 15:09:21 -366.002207 0.000094 BFGS: 168 15:09:21 -366.002207 0.000100 BFGS: 169 15:09:21 -366.002207 0.000094 BFGS: 170 15:09:21 -366.002207 0.000094 BFGS: 171 15:09:21 -366.002207 0.000092 BFGS: 172 15:09:21 -366.002207 0.000089 BFGS: 173 15:09:21 -366.002207 0.000090 BFGS: 174 15:09:21 -366.002207 0.000105 BFGS: 175 15:09:21 -366.002207 0.000117 BFGS: 176 15:09:21 -366.002207 0.000125 BFGS: 177 15:09:21 -366.002207 0.000125 BFGS: 178 15:09:21 -366.002207 0.000084 BFGS: 179 15:09:21 -366.002207 0.000035 BFGS: 180 15:09:21 -366.002207 0.000018 BFGS: 181 15:09:21 -366.002207 0.000017 BFGS: 182 15:09:21 -366.002207 0.000016 BFGS: 183 15:09:21 -366.002207 0.000022 BFGS: 184 15:09:21 -366.002207 0.000032 BFGS: 185 15:09:21 -366.002207 0.000044 BFGS: 186 15:09:21 -366.002207 0.000043 BFGS: 187 15:09:21 -366.002207 0.000028 BFGS: 188 15:09:21 -366.002207 0.000010 BFGS: 189 15:09:21 -366.002207 0.000003 BFGS: 190 15:09:21 -366.002207 0.000001 BFGS: 191 15:09:21 -366.002207 0.000001 BFGS: 192 15:09:21 -366.002207 0.000001 BFGS: 193 15:09:21 -366.002207 0.000001 BFGS: 194 15:09:21 -366.002207 0.000001 BFGS: 195 15:09:21 -366.002207 0.000001 BFGS: 196 15:09:21 -366.002207 0.000001 BFGS: 197 15:09:21 -366.002207 0.000001 BFGS: 198 15:09:21 -366.002207 0.000001 BFGS: 199 15:09:21 -366.002207 0.000001 BFGS: 200 15:09:21 -366.002207 0.000001 BFGS: 201 15:09:21 -366.002207 0.000001 BFGS: 202 15:09:22 -366.002207 0.000001 BFGS: 203 15:09:22 -366.002207 0.000001 BFGS: 204 15:09:22 -366.002207 0.000001 BFGS: 205 15:09:22 -366.002207 0.000001 BFGS: 206 15:09:22 -366.002207 0.000001 BFGS: 207 15:09:22 -366.002207 0.000001 BFGS: 208 15:09:22 -366.002207 0.000001 BFGS: 209 15:09:22 -366.002207 0.000001 BFGS: 210 15:09:22 -366.002207 0.000001 BFGS: 211 15:09:22 -366.002207 0.000001 BFGS: 212 15:09:22 -366.002207 0.000001 BFGS: 213 15:09:22 -366.002207 0.000001 BFGS: 214 15:09:22 -366.002207 0.000001 BFGS: 215 15:09:22 -366.002207 0.000001 BFGS: 216 15:09:22 -366.002207 0.000001 BFGS: 217 15:09:22 -366.002207 0.000001 BFGS: 218 15:09:22 -366.002207 0.000001 BFGS: 219 15:09:22 -366.002207 0.000001 BFGS: 220 15:09:22 -366.002207 0.000001 BFGS: 221 15:09:22 -366.002207 0.000001 BFGS: 222 15:09:22 -366.002207 0.000001 BFGS: 223 15:09:22 -366.002207 0.000001 BFGS: 224 15:09:22 -366.002207 0.000001 BFGS: 225 15:09:22 -366.002207 0.000001 BFGS: 226 15:09:22 -366.002207 0.000001 BFGS: 227 15:09:22 -366.002207 0.000001 BFGS: 228 15:09:22 -366.002207 0.000001 BFGS: 229 15:09:22 -366.002207 0.000001 BFGS: 230 15:09:22 -366.002207 0.000001 BFGS: 231 15:09:22 -366.002207 0.000001 BFGS: 232 15:09:22 -366.002207 0.000001 BFGS: 233 15:09:22 -366.002207 0.000001 BFGS: 234 15:09:22 -366.002207 0.000001 BFGS: 235 15:09:22 -366.002207 0.000001 BFGS: 236 15:09:22 -366.002207 0.000001 BFGS: 237 15:09:22 -366.002207 0.000001 BFGS: 238 15:09:22 -366.002207 0.000001 BFGS: 239 15:09:22 -366.002207 0.000001 BFGS: 240 15:09:22 -366.002207 0.000001 BFGS: 241 15:09:22 -366.002207 0.000001 BFGS: 242 15:09:22 -366.002207 0.000001 BFGS: 243 15:09:22 -366.002207 0.000001 BFGS: 244 15:09:22 -366.002207 0.000001 BFGS: 245 15:09:22 -366.002207 0.000001 BFGS: 246 15:09:22 -366.002207 0.000001 BFGS: 247 15:09:22 -366.002207 0.000001 BFGS: 248 15:09:22 -366.002207 0.000001 BFGS: 249 15:09:22 -366.002207 0.000001 BFGS: 250 15:09:22 -366.002207 0.000001 BFGS: 251 15:09:22 -366.002207 0.000001 BFGS: 252 15:09:22 -366.002207 0.000001 BFGS: 253 15:09:22 -366.002207 0.000000 BFGS: 254 15:09:22 -366.002207 0.000000 BFGS: 255 15:09:22 -366.002207 0.000000 BFGS: 256 15:09:22 -366.002207 0.000000 BFGS: 257 15:09:22 -366.002207 0.000000 BFGS: 258 15:09:22 -366.002207 0.000000 BFGS: 259 15:09:22 -366.002207 0.000000 BFGS: 260 15:09:22 -366.002207 0.000000 BFGS: 261 15:09:22 -366.002207 0.000000 BFGS: 262 15:09:22 -366.002207 0.000000 BFGS: 263 15:09:22 -366.002207 0.000000 BFGS: 264 15:09:22 -366.002207 0.000000 BFGS: 265 15:09:22 -366.002207 0.000000 BFGS: 266 15:09:22 -366.002207 0.000000 BFGS: 267 15:09:22 -366.002207 0.000000 BFGS: 268 15:09:22 -366.002207 0.000000 BFGS: 269 15:09:22 -366.002207 0.000000 BFGS: 270 15:09:22 -366.002207 0.000000 BFGS: 271 15:09:22 -366.002207 0.000000 BFGS: 272 15:09:22 -366.002207 0.000000 BFGS: 273 15:09:22 -366.002207 0.000000 BFGS: 274 15:09:22 -366.002207 0.000000 BFGS: 275 15:09:22 -366.002207 0.000000 BFGS: 276 15:09:22 -366.002207 0.000000 BFGS: 277 15:09:22 -366.002207 0.000000 BFGS: 278 15:09:22 -366.002207 0.000000 BFGS: 279 15:09:22 -366.002207 0.000000 BFGS: 280 15:09:22 -366.002207 0.000000 BFGS: 281 15:09:22 -366.002207 0.000000 BFGS: 282 15:09:22 -366.002207 0.000000 BFGS: 283 15:09:22 -366.002207 0.000000 BFGS: 284 15:09:22 -366.002207 0.000000 BFGS: 285 15:09:22 -366.002207 0.000000 BFGS: 286 15:09:22 -366.002207 0.000000 BFGS: 287 15:09:22 -366.002207 0.000000 BFGS: 288 15:09:22 -366.002207 0.000000 BFGS: 289 15:09:22 -366.002207 0.000000 BFGS: 290 15:09:22 -366.002207 0.000000 BFGS: 291 15:09:22 -366.002207 0.000000 BFGS: 292 15:09:22 -366.002207 0.000000 BFGS: 293 15:09:22 -366.002207 0.000000 BFGS: 294 15:09:23 -366.002207 0.000000 BFGS: 295 15:09:23 -366.002207 0.000000 BFGS: 296 15:09:23 -366.002207 0.000000 BFGS: 297 15:09:23 -366.002207 0.000000 BFGS: 298 15:09:23 -366.002207 0.000000 BFGS: 299 15:09:23 -366.002207 0.000000 BFGS: 300 15:09:23 -366.002207 0.000000 BFGS: 301 15:09:23 -366.002207 0.000000 BFGS: 302 15:09:23 -366.002207 0.000000 BFGS: 303 15:09:23 -366.002207 0.000000 BFGS: 304 15:09:23 -366.002207 0.000000 BFGS: 305 15:09:23 -366.002207 0.000000 BFGS: 306 15:09:23 -366.002207 0.000000 BFGS: 307 15:09:23 -366.002207 0.000000 BFGS: 308 15:09:23 -366.002207 0.000000 BFGS: 309 15:09:23 -366.002207 0.000000 BFGS: 310 15:09:23 -366.002207 0.000000 BFGS: 311 15:09:23 -366.002207 0.000000 BFGS: 312 15:09:23 -366.002207 0.000000 BFGS: 313 15:09:23 -366.002207 0.000000 BFGS: 314 15:09:23 -366.002207 0.000000 BFGS: 315 15:09:23 -366.002207 0.000000 BFGS: 316 15:09:23 -366.002207 0.000000 BFGS: 317 15:09:23 -366.002207 0.000000 BFGS: 318 15:09:23 -366.002207 0.000000 BFGS: 319 15:09:23 -366.002207 0.000000 BFGS: 320 15:09:23 -366.002207 0.000000 BFGS: 321 15:09:23 -366.002207 0.000000 BFGS: 322 15:09:23 -366.002207 0.000000 BFGS: 323 15:09:23 -366.002207 0.000000 BFGS: 324 15:09:23 -366.002207 0.000000 BFGS: 325 15:09:23 -366.002207 0.000000 BFGS: 326 15:09:23 -366.002207 0.000000 BFGS: 327 15:09:23 -366.002207 0.000000 BFGS: 328 15:09:23 -366.002207 0.000000 BFGS: 329 15:09:23 -366.002207 0.000000 BFGS: 330 15:09:23 -366.002207 0.000000 BFGS: 331 15:09:23 -366.002207 0.000000 BFGS: 332 15:09:23 -366.002207 0.000000 BFGS: 333 15:09:23 -366.002207 0.000000 BFGS: 334 15:09:23 -366.002207 0.000000 BFGS: 335 15:09:23 -366.002207 0.000000 BFGS: 336 15:09:23 -366.002207 0.000000 BFGS: 337 15:09:23 -366.002207 0.000000 BFGS: 338 15:09:23 -366.002207 0.000000 BFGS: 339 15:09:23 -366.002207 0.000000 BFGS: 340 15:09:23 -366.002207 0.000000 BFGS: 341 15:09:23 -366.002207 0.000000 BFGS: 342 15:09:23 -366.002207 0.000000 BFGS: 343 15:09:23 -366.002207 0.000000 BFGS: 344 15:09:23 -366.002207 0.000000 BFGS: 345 15:09:23 -366.002207 0.000000 BFGS: 346 15:09:23 -366.002207 0.000000 BFGS: 347 15:09:23 -366.002207 0.000000 BFGS: 348 15:09:23 -366.002207 0.000000 BFGS: 349 15:09:23 -366.002207 0.000000 BFGS: 350 15:09:23 -366.002207 0.000000 BFGS: 351 15:09:23 -366.002207 0.000000 BFGS: 352 15:09:23 -366.002207 0.000000 BFGS: 353 15:09:23 -366.002207 0.000000 BFGS: 354 15:09:23 -366.002207 0.000000 BFGS: 355 15:09:23 -366.002207 0.000000 BFGS: 356 15:09:23 -366.002207 0.000000 BFGS: 357 15:09:23 -366.002207 0.000000 BFGS: 358 15:09:23 -366.002207 0.000000 BFGS: 359 15:09:23 -366.002207 0.000000 BFGS: 360 15:09:23 -366.002207 0.000000 BFGS: 361 15:09:23 -366.002207 0.000000 BFGS: 362 15:09:23 -366.002207 0.000000 BFGS: 363 15:09:23 -366.002207 0.000000 BFGS: 364 15:09:23 -366.002207 0.000000 BFGS: 365 15:09:23 -366.002207 0.000000 BFGS: 366 15:09:23 -366.002207 0.000000 BFGS: 367 15:09:23 -366.002207 0.000000 BFGS: 368 15:09:23 -366.002207 0.000000 BFGS: 369 15:09:23 -366.002207 0.000000 BFGS: 370 15:09:23 -366.002207 0.000000 BFGS: 371 15:09:23 -366.002207 0.000000 BFGS: 372 15:09:23 -366.002207 0.000000 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BFGS: 398 15:09:24 -366.002207 0.000000 BFGS: 399 15:09:24 -366.002207 0.000000 BFGS: 400 15:09:24 -366.002207 0.000000 BFGS: 401 15:09:24 -366.002207 0.000000 BFGS: 402 15:09:24 -366.002207 0.000000 BFGS: 403 15:09:24 -366.002207 0.000000 BFGS: 404 15:09:24 -366.002207 0.000000 BFGS: 405 15:09:24 -366.002207 0.000000 BFGS: 406 15:09:24 -366.002207 0.000000 BFGS: 407 15:09:24 -366.002207 0.000000 BFGS: 408 15:09:24 -366.002207 0.000000 BFGS: 409 15:09:24 -366.002207 0.000000 BFGS: 410 15:09:24 -366.002207 0.000000 BFGS: 411 15:09:24 -366.002207 0.000000 BFGS: 412 15:09:24 -366.002207 0.000000 BFGS: 413 15:09:24 -366.002207 0.000000 BFGS: 414 15:09:24 -366.002207 0.000000 BFGS: 415 15:09:24 -366.002207 0.000000 BFGS: 416 15:09:24 -366.002207 0.000000 BFGS: 417 15:09:24 -366.002207 0.000000 BFGS: 418 15:09:24 -366.002207 0.000000 BFGS: 419 15:09:24 -366.002207 0.000000 BFGS: 420 15:09:24 -366.002207 0.000000 BFGS: 421 15:09:24 -366.002207 0.000000 BFGS: 422 15:09:24 -366.002207 0.000000 BFGS: 423 15:09:24 -366.002207 0.000000 BFGS: 424 15:09:24 -366.002207 0.000000 BFGS: 425 15:09:24 -366.002207 0.000000 BFGS: 426 15:09:24 -366.002207 0.000000 BFGS: 427 15:09:24 -366.002207 0.000000 BFGS: 428 15:09:24 -366.002207 0.000000 BFGS: 429 15:09:24 -366.002207 0.000000 BFGS: 430 15:09:24 -366.002207 0.000000 BFGS: 431 15:09:24 -366.002207 0.000000 BFGS: 432 15:09:24 -366.002207 0.000000 BFGS: 433 15:09:24 -366.002207 0.000000 BFGS: 434 15:09:24 -366.002207 0.000000 BFGS: 435 15:09:24 -366.002207 0.000000 BFGS: 436 15:09:24 -366.002207 0.000000 BFGS: 437 15:09:24 -366.002207 0.000000 BFGS: 438 15:09:24 -366.002207 0.000000 BFGS: 439 15:09:24 -366.002207 0.000000 BFGS: 440 15:09:24 -366.002207 0.000000 BFGS: 441 15:09:24 -366.002207 0.000000 BFGS: 442 15:09:24 -366.002207 0.000000 BFGS: 443 15:09:24 -366.002207 0.000000 BFGS: 444 15:09:24 -366.002207 0.000000 BFGS: 445 15:09:24 -366.002207 0.000000 BFGS: 446 15:09:24 -366.002207 0.000000 BFGS: 447 15:09:24 -366.002207 0.000000 BFGS: 448 15:09:24 -366.002207 0.000000 BFGS: 449 15:09:24 -366.002207 0.000000 BFGS: 450 15:09:24 -366.002207 0.000000 BFGS: 451 15:09:24 -366.002207 0.000000 BFGS: 452 15:09:24 -366.002207 0.000000 BFGS: 453 15:09:24 -366.002207 0.000000 BFGS: 454 15:09:24 -366.002207 0.000000 BFGS: 455 15:09:24 -366.002207 0.000000 BFGS: 456 15:09:24 -366.002207 0.000000 BFGS: 457 15:09:24 -366.002207 0.000000 BFGS: 458 15:09:24 -366.002207 0.000000 BFGS: 459 15:09:24 -366.002207 0.000000 BFGS: 460 15:09:24 -366.002207 0.000000 BFGS: 461 15:09:24 -366.002207 0.000000 BFGS: 462 15:09:24 -366.002207 0.000000 BFGS: 463 15:09:24 -366.002207 0.000000 BFGS: 464 15:09:24 -366.002207 0.000000 BFGS: 465 15:09:24 -366.002207 0.000000 BFGS: 466 15:09:24 -366.002207 0.000000 BFGS: 467 15:09:24 -366.002207 0.000000 BFGS: 468 15:09:24 -366.002207 0.000000 BFGS: 469 15:09:24 -366.002207 0.000000 BFGS: 470 15:09:24 -366.002207 0.000000 BFGS: 471 15:09:24 -366.002207 0.000000 BFGS: 472 15:09:24 -366.002207 0.000000 BFGS: 473 15:09:24 -366.002207 0.000000 BFGS: 474 15:09:24 -366.002207 0.000000 BFGS: 475 15:09:24 -366.002207 0.000000 BFGS: 476 15:09:24 -366.002207 0.000000 BFGS: 477 15:09:24 -366.002207 0.000000 BFGS: 478 15:09:24 -366.002207 0.000000 BFGS: 479 15:09:24 -366.002207 0.000000 BFGS: 480 15:09:24 -366.002207 0.000000 BFGS: 481 15:09:24 -366.002207 0.000000 BFGS: 482 15:09:24 -366.002207 0.000000 BFGS: 483 15:09:24 -366.002207 0.000000 BFGS: 484 15:09:25 -366.002207 0.000000 BFGS: 485 15:09:25 -366.002207 0.000000 BFGS: 486 15:09:25 -366.002207 0.000000 BFGS: 487 15:09:25 -366.002207 0.000000 BFGS: 488 15:09:25 -366.002207 0.000000 BFGS: 489 15:09:25 -366.002207 0.000000 BFGS: 490 15:09:25 -366.002207 0.000000 BFGS: 491 15:09:25 -366.002207 0.000000 BFGS: 492 15:09:25 -366.002207 0.000000 BFGS: 493 15:09:25 -366.002207 0.000000 BFGS: 494 15:09:25 -366.002207 0.000000 BFGS: 495 15:09:25 -366.002207 0.000000 BFGS: 496 15:09:25 -366.002207 0.000000 Minimization converged after 496 steps. Maximum force component: 8.826695903558477e-09 eV/Angstrom Maximum stress component: 2.1519185416759277e-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 = [[0.11876314 0.57762956 0.68588848] [0.88123686 0.42237044 0.31411152] [0.57488379 0.36128374 0.11042062] [0.42511621 0.63871626 0.88957938] [0.48239474 0.1110439 0.88302697] [0.51760526 0.8889561 0.11697303] [0.38582876 0.30069244 0.00984557] [0.61417124 0.69930756 0.99015443] [0.38409681 0.29005028 0.52031612] [0.61590319 0.70994972 0.47968388] [0.3127406 0.32281544 0.67168321] [0.6872594 0.67718456 0.32831679] [0.2710205 0.35409252 0.83488937] [0.7289795 0.64590748 0.16511063] [0.41625027 0.30757245 0.1917513 ] [0.58374973 0.69242755 0.8082487 ] [0.45814571 0.89672493 0.65016575] [0.54185429 0.10327507 0.34983425] [0.48161131 0.6327728 0.32158025] [0.51838869 0.3672272 0.67841975] [0.33479815 0.33891452 0.3394734 ] [0.66520185 0.66108548 0.6605266 ] [0.81446851 0.46102086 0.56969478] [0.18553149 0.53897914 0.43030522] [0.24399492 0.01280705 0.42518223] [0.75600508 0.98719295 0.57481777] [0.14015895 0.89426988 0.54965365] [0.85984105 0.10573012 0.45034635] [0.8298631 0.9492438 0.28318074] [0.1701369 0.0507562 0.71681926] [0.96811415 0.01893629 0.62365455] [0.03188585 0.98106371 0.37634545] [0.09867228 0.88318809 0.64419597] [0.90132772 0.11681191 0.35580403] [0.44297544 0.34941763 0.30054343] [0.55702456 0.65058237 0.69945657] [0.21742185 0.32431712 0.72832117] [0.78257815 0.67568288 0.27167883] [0.28746361 0.29363829 0.42835958] [0.71253639 0.70636171 0.57164042] [0.41961694 0.21904083 0.62964754] [0.58038306 0.78095917 0.37035246] [0.38865567 0.354798 0.90400226] [0.61134433 0.645202 0.09599774] [0.47154501 0.21145327 0.1083354 ] [0.52845499 0.78854673 0.8916646 ] [0.15059093 0.85553388 0.4446842 ] [0.84940907 0.14446612 0.5553158 ]] cellpar = Cell([[12.565245204760203, 0.034677705218388956, -0.02544866789616469], [0.9400667690667367, 4.95632047608609, 0.02500379528136125], [-3.3901044397338067, 0.8526306582366003, 14.545259986105247]]) forces = [[ 4.86283939e-10 -2.10214517e-10 -1.73145500e-09] [-4.86283939e-10 2.10214517e-10 1.73145500e-09] [ 1.30511339e-09 -1.53313375e-09 -6.15715693e-09] [-1.30511339e-09 1.53313375e-09 6.15715693e-09] [-1.54486342e-09 -2.25701319e-09 -3.53855092e-09] [ 1.54486342e-09 2.25701319e-09 3.53855092e-09] [ 1.32683519e-10 -5.37315752e-09 -8.33711677e-10] [-1.32683519e-10 5.37315752e-09 8.33711677e-10] [-4.77987647e-09 -8.82669590e-09 -2.18375230e-10] [ 4.77987647e-09 8.82669590e-09 2.18375230e-10] [-5.17538551e-10 -9.45546739e-10 -4.12219323e-09] [ 5.17538551e-10 9.45546739e-10 4.12219323e-09] [-3.67597256e-09 2.24500326e-09 6.02648365e-10] [ 3.67597256e-09 -2.24500326e-09 -6.02648365e-10] [ 2.19827142e-09 5.33921721e-09 2.50647636e-09] [-2.19827142e-09 -5.33921721e-09 -2.50647636e-09] [-1.62527818e-09 -1.72360841e-10 2.80904592e-09] [ 1.62527818e-09 1.72360841e-10 -2.80904592e-09] [-2.86841265e-09 5.65912176e-09 -5.50935878e-10] [ 2.86841265e-09 -5.65912176e-09 5.50935878e-10] [ 4.45979492e-09 -7.92174307e-10 -3.74370750e-09] [-4.45979492e-09 7.92174307e-10 3.74370750e-09] [ 5.14449552e-10 2.23780101e-09 -8.68594098e-10] [-5.14449552e-10 -2.23780101e-09 8.68594098e-10] [ 2.55389148e-10 -4.04394755e-10 -5.77923699e-09] [-2.55389148e-10 4.04394755e-10 5.77923699e-09] [ 5.72199520e-09 -5.46342975e-10 8.24150565e-10] [-5.72199520e-09 5.46342975e-10 -8.24150565e-10] [-1.30562699e-09 -2.33474331e-09 2.98323917e-09] [ 1.30562699e-09 2.33474331e-09 -2.98323917e-09] [ 4.26243146e-09 4.20767410e-09 -1.43583579e-09] [-4.26243146e-09 -4.20767410e-09 1.43583579e-09] [ 3.00851287e-09 -6.92217587e-10 -7.48537442e-10] [-3.00851287e-09 6.92217587e-10 7.48537442e-10] [ 6.08446949e-09 2.11136028e-09 2.17445159e-09] [-6.08446949e-09 -2.11136028e-09 -2.17445159e-09] [ 1.46202365e-09 1.28745449e-09 -1.53528403e-09] [-1.46202365e-09 -1.28745449e-09 1.53528403e-09] [ 2.21122446e-09 -4.35801528e-10 -6.25922632e-09] [-2.21122446e-09 4.35801528e-10 6.25922632e-09] [ 1.38791042e-09 -2.53771974e-09 1.51719908e-09] [-1.38791042e-09 2.53771974e-09 -1.51719908e-09] [-9.53493867e-10 -6.70089008e-10 -3.23060469e-10] [ 9.53493867e-10 6.70089008e-10 3.23060469e-10] [-3.16808569e-09 2.70660832e-09 1.43253579e-09] [ 3.16808569e-09 -2.70660832e-09 -1.43253579e-09] [ 4.49868688e-10 -1.08652777e-09 -3.42116285e-10] [-4.49868688e-10 1.08652777e-09 3.42116285e-10]] stress = [ 1.54202608e-11 -1.90683104e-10 -1.18349906e-10 -1.65662977e-10 4.25005629e-11 2.15191854e-10] energy per atom = -7.625045974063286 =============================================== 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