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 17:13:31 -365.007243 1.6775 BFGS: 1 17:13:32 -365.417224 0.8629 BFGS: 2 17:13:32 -365.584652 0.4633 BFGS: 3 17:13:32 -365.638818 0.3137 BFGS: 4 17:13:32 -365.670126 0.2115 BFGS: 5 17:13:32 -365.682526 0.1917 BFGS: 6 17:13:32 -365.692453 0.1198 BFGS: 7 17:13:32 -365.696553 0.0983 BFGS: 8 17:13:32 -365.700498 0.1101 BFGS: 9 17:13:32 -365.704173 0.0953 BFGS: 10 17:13:32 -365.707567 0.0776 BFGS: 11 17:13:32 -365.710027 0.0880 BFGS: 12 17:13:33 -365.712030 0.0801 BFGS: 13 17:13:33 -365.713984 0.0951 BFGS: 14 17:13:33 -365.715944 0.0857 BFGS: 15 17:13:33 -365.717700 0.0796 BFGS: 16 17:13:33 -365.719220 0.0843 BFGS: 17 17:13:33 -365.720694 0.0736 BFGS: 18 17:13:33 -365.722278 0.0686 BFGS: 19 17:13:33 -365.723866 0.0618 BFGS: 20 17:13:33 -365.725173 0.0546 BFGS: 21 17:13:33 -365.726127 0.0496 BFGS: 22 17:13:33 -365.726950 0.0442 BFGS: 23 17:13:33 -365.727949 0.0494 BFGS: 24 17:13:33 -365.729363 0.0558 BFGS: 25 17:13:34 -365.731298 0.0712 BFGS: 26 17:13:34 -365.733620 0.0764 BFGS: 27 17:13:34 -365.736033 0.0760 BFGS: 28 17:13:34 -365.737926 0.0660 BFGS: 29 17:13:35 -365.739301 0.0465 BFGS: 30 17:13:35 -365.740179 0.0409 BFGS: 31 17:13:35 -365.740818 0.0420 BFGS: 32 17:13:35 -365.741366 0.0393 BFGS: 33 17:13:35 -365.741886 0.0412 BFGS: 34 17:13:35 -365.742389 0.0347 BFGS: 35 17:13:35 -365.742894 0.0316 BFGS: 36 17:13:35 -365.743392 0.0301 BFGS: 37 17:13:35 -365.743809 0.0241 BFGS: 38 17:13:35 -365.744088 0.0246 BFGS: 39 17:13:35 -365.744274 0.0237 BFGS: 40 17:13:35 -365.744454 0.0266 BFGS: 41 17:13:36 -365.744695 0.0273 BFGS: 42 17:13:36 -365.745007 0.0307 BFGS: 43 17:13:36 -365.745358 0.0266 BFGS: 44 17:13:36 -365.745697 0.0279 BFGS: 45 17:13:36 -365.745984 0.0288 BFGS: 46 17:13:36 -365.746204 0.0269 BFGS: 47 17:13:36 -365.746363 0.0196 BFGS: 48 17:13:36 -365.746478 0.0154 BFGS: 49 17:13:36 -365.746570 0.0150 BFGS: 50 17:13:36 -365.746655 0.0144 BFGS: 51 17:13:37 -365.746737 0.0160 BFGS: 52 17:13:37 -365.746814 0.0140 BFGS: 53 17:13:37 -365.746884 0.0129 BFGS: 54 17:13:37 -365.746946 0.0141 BFGS: 55 17:13:37 -365.747006 0.0143 BFGS: 56 17:13:38 -365.747073 0.0113 BFGS: 57 17:13:38 -365.747154 0.0142 BFGS: 58 17:13:38 -365.747240 0.0137 BFGS: 59 17:13:38 -365.747312 0.0128 BFGS: 60 17:13:38 -365.747363 0.0114 BFGS: 61 17:13:39 -365.747401 0.0087 BFGS: 62 17:13:40 -365.747433 0.0082 BFGS: 63 17:13:40 -365.747459 0.0070 BFGS: 64 17:13:41 -365.747480 0.0076 BFGS: 65 17:13:41 -365.747498 0.0072 BFGS: 66 17:13:41 -365.747515 0.0067 BFGS: 67 17:13:41 -365.747531 0.0054 BFGS: 68 17:13:42 -365.747543 0.0047 BFGS: 69 17:13:42 -365.747553 0.0044 BFGS: 70 17:13:42 -365.747562 0.0043 BFGS: 71 17:13:42 -365.747568 0.0039 BFGS: 72 17:13:42 -365.747573 0.0038 BFGS: 73 17:13:42 -365.747577 0.0036 BFGS: 74 17:13:42 -365.747583 0.0046 BFGS: 75 17:13:43 -365.747588 0.0043 BFGS: 76 17:13:43 -365.747593 0.0033 BFGS: 77 17:13:43 -365.747599 0.0034 BFGS: 78 17:13:43 -365.747604 0.0033 BFGS: 79 17:13:44 -365.747609 0.0032 BFGS: 80 17:13:44 -365.747613 0.0024 BFGS: 81 17:13:44 -365.747615 0.0024 BFGS: 82 17:13:45 -365.747618 0.0022 BFGS: 83 17:13:45 -365.747619 0.0022 BFGS: 84 17:13:45 -365.747621 0.0024 BFGS: 85 17:13:46 -365.747623 0.0024 BFGS: 86 17:13:46 -365.747627 0.0027 BFGS: 87 17:13:46 -365.747631 0.0032 BFGS: 88 17:13:47 -365.747635 0.0027 BFGS: 89 17:13:47 -365.747637 0.0022 BFGS: 90 17:13:47 -365.747639 0.0018 BFGS: 91 17:13:47 -365.747641 0.0024 BFGS: 92 17:13:48 -365.747643 0.0024 BFGS: 93 17:13:48 -365.747646 0.0020 BFGS: 94 17:13:48 -365.747647 0.0018 BFGS: 95 17:13:48 -365.747649 0.0017 BFGS: 96 17:13:48 -365.747650 0.0015 BFGS: 97 17:13:49 -365.747651 0.0015 BFGS: 98 17:13:49 -365.747652 0.0014 BFGS: 99 17:13:49 -365.747652 0.0011 BFGS: 100 17:13:50 -365.747653 0.0011 BFGS: 101 17:13:50 -365.747653 0.0012 BFGS: 102 17:13:51 -365.747654 0.0011 BFGS: 103 17:13:51 -365.747654 0.0011 BFGS: 104 17:13:52 -365.747655 0.0010 BFGS: 105 17:13:52 -365.747655 0.0011 BFGS: 106 17:13:52 -365.747656 0.0010 BFGS: 107 17:13:53 -365.747657 0.0011 BFGS: 108 17:13:53 -365.747657 0.0013 BFGS: 109 17:13:53 -365.747658 0.0011 BFGS: 110 17:13:54 -365.747659 0.0009 BFGS: 111 17:13:55 -365.747659 0.0010 BFGS: 112 17:13:56 -365.747660 0.0014 BFGS: 113 17:13:56 -365.747660 0.0013 BFGS: 114 17:13:56 -365.747661 0.0009 BFGS: 115 17:13:57 -365.747661 0.0008 BFGS: 116 17:13:57 -365.747661 0.0006 BFGS: 117 17:13:58 -365.747661 0.0006 BFGS: 118 17:13:58 -365.747661 0.0006 BFGS: 119 17:13:59 -365.747661 0.0006 BFGS: 120 17:13:59 -365.747661 0.0005 BFGS: 121 17:13:59 -365.747662 0.0005 BFGS: 122 17:14:00 -365.747662 0.0006 BFGS: 123 17:14:00 -365.747662 0.0007 BFGS: 124 17:14:01 -365.747662 0.0006 BFGS: 125 17:14:01 -365.747662 0.0005 BFGS: 126 17:14:02 -365.747662 0.0004 BFGS: 127 17:14:02 -365.747662 0.0004 BFGS: 128 17:14:03 -365.747662 0.0003 BFGS: 129 17:14:03 -365.747663 0.0003 BFGS: 130 17:14:03 -365.747663 0.0003 BFGS: 131 17:14:03 -365.747663 0.0003 BFGS: 132 17:14:04 -365.747663 0.0003 BFGS: 133 17:14:04 -365.747663 0.0002 BFGS: 134 17:14:04 -365.747663 0.0001 BFGS: 135 17:14:04 -365.747663 0.0001 BFGS: 136 17:14:05 -365.747663 0.0001 BFGS: 137 17:14:05 -365.747663 0.0001 BFGS: 138 17:14:05 -365.747663 0.0001 BFGS: 139 17:14:06 -365.747663 0.0002 BFGS: 140 17:14:06 -365.747663 0.0001 BFGS: 141 17:14:07 -365.747663 0.0001 BFGS: 142 17:14:07 -365.747663 0.0001 BFGS: 143 17:14:08 -365.747663 0.0001 BFGS: 144 17:14:09 -365.747663 0.0001 BFGS: 145 17:14:09 -365.747663 0.0001 BFGS: 146 17:14:10 -365.747663 0.0002 BFGS: 147 17:14:10 -365.747663 0.0001 BFGS: 148 17:14:11 -365.747663 0.0001 BFGS: 149 17:14:11 -365.747663 0.0001 BFGS: 150 17:14:11 -365.747663 0.0001 BFGS: 151 17:14:12 -365.747663 0.0001 BFGS: 152 17:14:12 -365.747663 0.0001 BFGS: 153 17:14:12 -365.747663 0.0000 BFGS: 154 17:14:12 -365.747663 0.0000 BFGS: 155 17:14:13 -365.747663 0.0001 BFGS: 156 17:14:14 -365.747663 0.0001 BFGS: 157 17:14:14 -365.747663 0.0001 BFGS: 158 17:14:14 -365.747663 0.0000 BFGS: 159 17:14:15 -365.747663 0.0000 BFGS: 160 17:14:15 -365.747663 0.0000 BFGS: 161 17:14:15 -365.747663 0.0000 BFGS: 162 17:14:15 -365.747663 0.0000 BFGS: 163 17:14:16 -365.747663 0.0000 BFGS: 164 17:14:16 -365.747663 0.0000 BFGS: 165 17:14:17 -365.747663 0.0000 BFGS: 166 17:14:17 -365.747663 0.0000 BFGS: 167 17:14:18 -365.747663 0.0000 BFGS: 168 17:14:18 -365.747663 0.0000 BFGS: 169 17:14:18 -365.747663 0.0000 BFGS: 170 17:14:19 -365.747663 0.0000 BFGS: 171 17:14:19 -365.747663 0.0000 BFGS: 172 17:14:19 -365.747663 0.0000 BFGS: 173 17:14:20 -365.747663 0.0000 BFGS: 174 17:14:20 -365.747663 0.0000 BFGS: 175 17:14:20 -365.747663 0.0000 BFGS: 176 17:14:21 -365.747663 0.0000 BFGS: 177 17:14:21 -365.747663 0.0000 BFGS: 178 17:14:22 -365.747663 0.0000 BFGS: 179 17:14:22 -365.747663 0.0000 BFGS: 180 17:14:22 -365.747663 0.0000 BFGS: 181 17:14:23 -365.747663 0.0000 BFGS: 182 17:14:23 -365.747663 0.0000 BFGS: 183 17:14:23 -365.747663 0.0000 BFGS: 184 17:14:24 -365.747663 0.0000 BFGS: 185 17:14:24 -365.747663 0.0000 BFGS: 186 17:14:24 -365.747663 0.0000 BFGS: 187 17:14:25 -365.747663 0.0000 BFGS: 188 17:14:25 -365.747663 0.0000 BFGS: 189 17:14:25 -365.747663 0.0000 BFGS: 190 17:14:26 -365.747663 0.0000 BFGS: 191 17:14:26 -365.747663 0.0000 BFGS: 192 17:14:26 -365.747663 0.0000 BFGS: 193 17:14:27 -365.747663 0.0000 BFGS: 194 17:14:27 -365.747663 0.0000 BFGS: 195 17:14:28 -365.747663 0.0000 BFGS: 196 17:14:28 -365.747663 0.0000 BFGS: 197 17:14:28 -365.747663 0.0000 BFGS: 198 17:14:29 -365.747663 0.0000 BFGS: 199 17:14:29 -365.747663 0.0000 BFGS: 200 17:14:29 -365.747663 0.0000 BFGS: 201 17:14:30 -365.747663 0.0000 BFGS: 202 17:14:30 -365.747663 0.0000 BFGS: 203 17:14:31 -365.747663 0.0000 BFGS: 204 17:14:31 -365.747663 0.0000 BFGS: 205 17:14:31 -365.747663 0.0000 BFGS: 206 17:14:32 -365.747663 0.0000 BFGS: 207 17:14:32 -365.747663 0.0000 BFGS: 208 17:14:32 -365.747663 0.0000 BFGS: 209 17:14:33 -365.747663 0.0000 BFGS: 210 17:14:34 -365.747663 0.0000 BFGS: 211 17:14:34 -365.747663 0.0000 BFGS: 212 17:14:35 -365.747663 0.0000 BFGS: 213 17:14:36 -365.747663 0.0000 BFGS: 214 17:14:36 -365.747663 0.0000 BFGS: 215 17:14:36 -365.747663 0.0000 BFGS: 216 17:14:36 -365.747663 0.0000 BFGS: 217 17:14:37 -365.747663 0.0000 BFGS: 218 17:14:37 -365.747663 0.0000 BFGS: 219 17:14:37 -365.747663 0.0000 BFGS: 220 17:14:38 -365.747663 0.0000 BFGS: 221 17:14:38 -365.747663 0.0000 BFGS: 222 17:14:39 -365.747663 0.0000 BFGS: 223 17:14:39 -365.747663 0.0000 BFGS: 224 17:14:40 -365.747663 0.0000 BFGS: 225 17:14:40 -365.747663 0.0000 BFGS: 226 17:14:41 -365.747663 0.0000 BFGS: 227 17:14:41 -365.747663 0.0000 BFGS: 228 17:14:41 -365.747663 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0.0000 BFGS: 1758 17:23:35 -365.747663 0.0000 BFGS: 1759 17:23:35 -365.747663 0.0000 BFGS: 1760 17:23:35 -365.747663 0.0000 BFGS: 1761 17:23:36 -365.747663 0.0000 BFGS: 1762 17:23:36 -365.747663 0.0000 BFGS: 1763 17:23:36 -365.747663 0.0000 BFGS: 1764 17:23:36 -365.747663 0.0000 BFGS: 1765 17:23:37 -365.747663 0.0000 BFGS: 1766 17:23:37 -365.747663 0.0000 BFGS: 1767 17:23:37 -365.747663 0.0000 BFGS: 1768 17:23:37 -365.747663 0.0000 BFGS: 1769 17:23:38 -365.747663 0.0000 BFGS: 1770 17:23:38 -365.747663 0.0000 BFGS: 1771 17:23:39 -365.747663 0.0000 BFGS: 1772 17:23:39 -365.747663 0.0000 BFGS: 1773 17:23:39 -365.747663 0.0000 BFGS: 1774 17:23:39 -365.747663 0.0000 BFGS: 1775 17:23:39 -365.747663 0.0000 BFGS: 1776 17:23:40 -365.747663 0.0000 BFGS: 1777 17:23:40 -365.747663 0.0000 BFGS: 1778 17:23:40 -365.747663 0.0000 BFGS: 1779 17:23:41 -365.747663 0.0000 BFGS: 1780 17:23:41 -365.747663 0.0000 BFGS: 1781 17:23:41 -365.747663 0.0000 BFGS: 1782 17:23:41 -365.747663 0.0000 BFGS: 1783 17:23:42 -365.747663 0.0000 BFGS: 1784 17:23:42 -365.747663 0.0000 BFGS: 1785 17:23:42 -365.747663 0.0000 BFGS: 1786 17:23:43 -365.747663 0.0000 BFGS: 1787 17:23:43 -365.747663 0.0000 BFGS: 1788 17:23:43 -365.747663 0.0000 BFGS: 1789 17:23:43 -365.747663 0.0000 BFGS: 1790 17:23:44 -365.747663 0.0000 BFGS: 1791 17:23:45 -365.747663 0.0000 BFGS: 1792 17:23:45 -365.747663 0.0000 BFGS: 1793 17:23:45 -365.747663 0.0000 BFGS: 1794 17:23:46 -365.747663 0.0000 BFGS: 1795 17:23:46 -365.747663 0.0000 BFGS: 1796 17:23:46 -365.747663 0.0000 BFGS: 1797 17:23:47 -365.747663 0.0000 BFGS: 1798 17:23:47 -365.747663 0.0000 BFGS: 1799 17:23:47 -365.747663 0.0000 BFGS: 1800 17:23:47 -365.747663 0.0000 BFGS: 1801 17:23:48 -365.747663 0.0000 BFGS: 1802 17:23:48 -365.747663 0.0000 BFGS: 1803 17:23:48 -365.747663 0.0000 BFGS: 1804 17:23:49 -365.747663 0.0000 BFGS: 1805 17:23:49 -365.747663 0.0000 BFGS: 1806 17:23:49 -365.747663 0.0000 BFGS: 1807 17:23:49 -365.747663 0.0000 BFGS: 1808 17:23:50 -365.747663 0.0000 BFGS: 1809 17:23:50 -365.747663 0.0000 BFGS: 1810 17:23:50 -365.747663 0.0000 BFGS: 1811 17:23:50 -365.747663 0.0000 BFGS: 1812 17:23:50 -365.747663 0.0000 BFGS: 1813 17:23:51 -365.747663 0.0000 BFGS: 1814 17:23:51 -365.747663 0.0000 BFGS: 1815 17:23:51 -365.747663 0.0000 BFGS: 1816 17:23:51 -365.747663 0.0000 BFGS: 1817 17:23:51 -365.747663 0.0000 BFGS: 1818 17:23:52 -365.747663 0.0000 BFGS: 1819 17:23:52 -365.747663 0.0000 BFGS: 1820 17:23:52 -365.747663 0.0000 BFGS: 1821 17:23:53 -365.747663 0.0000 BFGS: 1822 17:23:53 -365.747663 0.0000 BFGS: 1823 17:23:54 -365.747663 0.0000 BFGS: 1824 17:23:54 -365.747663 0.0000 BFGS: 1825 17:23:54 -365.747663 0.0000 BFGS: 1826 17:23:55 -365.747663 0.0000 BFGS: 1827 17:23:55 -365.747663 0.0000 BFGS: 1828 17:23:56 -365.747663 0.0000 BFGS: 1829 17:23:56 -365.747663 0.0000 BFGS: 1830 17:23:56 -365.747663 0.0000 BFGS: 1831 17:23:57 -365.747663 0.0000 BFGS: 1832 17:23:57 -365.747663 0.0000 BFGS: 1833 17:23:57 -365.747663 0.0000 BFGS: 1834 17:23:57 -365.747663 0.0000 BFGS: 1835 17:23:57 -365.747663 0.0000 BFGS: 1836 17:23:58 -365.747663 0.0000 BFGS: 1837 17:23:58 -365.747663 0.0000 BFGS: 1838 17:23:58 -365.747663 0.0000 BFGS: 1839 17:23:59 -365.747663 0.0000 BFGS: 1840 17:23:59 -365.747663 0.0000 BFGS: 1841 17:24:00 -365.747663 0.0000 BFGS: 1842 17:24:00 -365.747663 0.0000 BFGS: 1843 17:24:00 -365.747663 0.0000 BFGS: 1844 17:24:01 -365.747663 0.0000 BFGS: 1845 17:24:02 -365.747663 0.0000 BFGS: 1846 17:24:02 -365.747663 0.0000 BFGS: 1847 17:24:03 -365.747663 0.0000 BFGS: 1848 17:24:03 -365.747663 0.0000 BFGS: 1849 17:24:03 -365.747663 0.0000 BFGS: 1850 17:24:04 -365.747663 0.0000 BFGS: 1851 17:24:04 -365.747663 0.0000 BFGS: 1852 17:24:04 -365.747663 0.0000 BFGS: 1853 17:24:05 -365.747663 0.0000 BFGS: 1854 17:24:05 -365.747663 0.0000 BFGS: 1855 17:24:06 -365.747663 0.0000 BFGS: 1856 17:24:06 -365.747663 0.0000 BFGS: 1857 17:24:06 -365.747663 0.0000 BFGS: 1858 17:24:06 -365.747663 0.0000 BFGS: 1859 17:24:06 -365.747663 0.0000 BFGS: 1860 17:24:06 -365.747663 0.0000 BFGS: 1861 17:24:06 -365.747663 0.0000 BFGS: 1862 17:24:07 -365.747663 0.0000 BFGS: 1863 17:24:07 -365.747663 0.0000 BFGS: 1864 17:24:07 -365.747663 0.0000 BFGS: 1865 17:24:07 -365.747663 0.0000 BFGS: 1866 17:24:07 -365.747663 0.0000 BFGS: 1867 17:24:07 -365.747663 0.0000 BFGS: 1868 17:24:07 -365.747663 0.0000 BFGS: 1869 17:24:08 -365.747663 0.0000 BFGS: 1870 17:24:08 -365.747663 0.0000 BFGS: 1871 17:24:09 -365.747663 0.0000 BFGS: 1872 17:24:09 -365.747663 0.0000 BFGS: 1873 17:24:09 -365.747663 0.0000 BFGS: 1874 17:24:10 -365.747663 0.0000 BFGS: 1875 17:24:10 -365.747663 0.0000 BFGS: 1876 17:24:10 -365.747663 0.0000 BFGS: 1877 17:24:10 -365.747663 0.0000 BFGS: 1878 17:24:10 -365.747663 0.0000 BFGS: 1879 17:24:10 -365.747663 0.0000 BFGS: 1880 17:24:11 -365.747663 0.0000 BFGS: 1881 17:24:11 -365.747663 0.0000 BFGS: 1882 17:24:11 -365.747663 0.0000 BFGS: 1883 17:24:11 -365.747663 0.0000 BFGS: 1884 17:24:12 -365.747663 0.0000 BFGS: 1885 17:24:12 -365.747663 0.0000 BFGS: 1886 17:24:12 -365.747663 0.0000 BFGS: 1887 17:24:12 -365.747663 0.0000 BFGS: 1888 17:24:12 -365.747663 0.0000 BFGS: 1889 17:24:12 -365.747663 0.0000 BFGS: 1890 17:24:12 -365.747663 0.0000 BFGS: 1891 17:24:12 -365.747663 0.0000 BFGS: 1892 17:24:12 -365.747663 0.0000 BFGS: 1893 17:24:12 -365.747663 0.0000 BFGS: 1894 17:24:13 -365.747663 0.0000 BFGS: 1895 17:24:13 -365.747663 0.0000 BFGS: 1896 17:24:13 -365.747663 0.0000 BFGS: 1897 17:24:13 -365.747663 0.0000 BFGS: 1898 17:24:13 -365.747663 0.0000 BFGS: 1899 17:24:13 -365.747663 0.0000 BFGS: 1900 17:24:14 -365.747663 0.0000 BFGS: 1901 17:24:14 -365.747663 0.0000 BFGS: 1902 17:24:14 -365.747663 0.0000 BFGS: 1903 17:24:14 -365.747663 0.0000 BFGS: 1904 17:24:14 -365.747663 0.0000 BFGS: 1905 17:24:14 -365.747663 0.0000 BFGS: 1906 17:24:14 -365.747663 0.0000 BFGS: 1907 17:24:14 -365.747663 0.0000 BFGS: 1908 17:24:15 -365.747663 0.0000 BFGS: 1909 17:24:15 -365.747663 0.0000 BFGS: 1910 17:24:15 -365.747663 0.0000 BFGS: 1911 17:24:15 -365.747663 0.0000 BFGS: 1912 17:24:15 -365.747663 0.0000 BFGS: 1913 17:24:15 -365.747663 0.0000 BFGS: 1914 17:24:15 -365.747663 0.0000 BFGS: 1915 17:24:15 -365.747663 0.0000 BFGS: 1916 17:24:15 -365.747663 0.0000 BFGS: 1917 17:24:16 -365.747663 0.0000 BFGS: 1918 17:24:16 -365.747663 0.0000 BFGS: 1919 17:24:16 -365.747663 0.0000 BFGS: 1920 17:24:16 -365.747663 0.0000 BFGS: 1921 17:24:16 -365.747663 0.0000 BFGS: 1922 17:24:17 -365.747663 0.0000 BFGS: 1923 17:24:17 -365.747663 0.0000 BFGS: 1924 17:24:17 -365.747663 0.0000 BFGS: 1925 17:24:17 -365.747663 0.0000 BFGS: 1926 17:24:17 -365.747663 0.0000 BFGS: 1927 17:24:17 -365.747663 0.0000 BFGS: 1928 17:24:17 -365.747663 0.0000 BFGS: 1929 17:24:18 -365.747663 0.0000 BFGS: 1930 17:24:18 -365.747663 0.0000 BFGS: 1931 17:24:18 -365.747663 0.0000 BFGS: 1932 17:24:18 -365.747663 0.0000 BFGS: 1933 17:24:19 -365.747663 0.0000 BFGS: 1934 17:24:19 -365.747663 0.0000 BFGS: 1935 17:24:19 -365.747663 0.0000 BFGS: 1936 17:24:19 -365.747663 0.0000 BFGS: 1937 17:24:19 -365.747663 0.0000 BFGS: 1938 17:24:19 -365.747663 0.0000 BFGS: 1939 17:24:19 -365.747663 0.0000 BFGS: 1940 17:24:19 -365.747663 0.0000 BFGS: 1941 17:24:19 -365.747663 0.0000 BFGS: 1942 17:24:20 -365.747663 0.0000 BFGS: 1943 17:24:20 -365.747663 0.0000 BFGS: 1944 17:24:20 -365.747663 0.0000 BFGS: 1945 17:24:20 -365.747663 0.0000 BFGS: 1946 17:24:20 -365.747663 0.0000 BFGS: 1947 17:24:20 -365.747663 0.0000 BFGS: 1948 17:24:20 -365.747663 0.0000 BFGS: 1949 17:24:20 -365.747663 0.0000 BFGS: 1950 17:24:20 -365.747663 0.0000 BFGS: 1951 17:24:21 -365.747663 0.0000 BFGS: 1952 17:24:21 -365.747663 0.0000 BFGS: 1953 17:24:21 -365.747663 0.0000 BFGS: 1954 17:24:21 -365.747663 0.0000 BFGS: 1955 17:24:21 -365.747663 0.0000 BFGS: 1956 17:24:21 -365.747663 0.0000 BFGS: 1957 17:24:21 -365.747663 0.0000 BFGS: 1958 17:24:22 -365.747663 0.0000 BFGS: 1959 17:24:22 -365.747663 0.0000 BFGS: 1960 17:24:22 -365.747663 0.0000 BFGS: 1961 17:24:23 -365.747663 0.0000 BFGS: 1962 17:24:24 -365.747663 0.0000 BFGS: 1963 17:24:24 -365.747663 0.0000 BFGS: 1964 17:24:24 -365.747663 0.0000 BFGS: 1965 17:24:24 -365.747663 0.0000 BFGS: 1966 17:24:24 -365.747663 0.0000 BFGS: 1967 17:24:24 -365.747663 0.0000 BFGS: 1968 17:24:25 -365.747663 0.0000 BFGS: 1969 17:24:26 -365.747663 0.0000 BFGS: 1970 17:24:26 -365.747663 0.0000 BFGS: 1971 17:24:26 -365.747663 0.0000 BFGS: 1972 17:24:27 -365.747663 0.0000 BFGS: 1973 17:24:27 -365.747663 0.0000 BFGS: 1974 17:24:27 -365.747663 0.0000 BFGS: 1975 17:24:28 -365.747663 0.0000 BFGS: 1976 17:24:29 -365.747663 0.0000 BFGS: 1977 17:24:29 -365.747663 0.0000 BFGS: 1978 17:24:29 -365.747663 0.0000 BFGS: 1979 17:24:29 -365.747663 0.0000 BFGS: 1980 17:24:30 -365.747663 0.0000 BFGS: 1981 17:24:30 -365.747663 0.0000 BFGS: 1982 17:24:30 -365.747663 0.0000 BFGS: 1983 17:24:30 -365.747663 0.0000 BFGS: 1984 17:24:30 -365.747663 0.0000 BFGS: 1985 17:24:30 -365.747663 0.0000 BFGS: 1986 17:24:31 -365.747663 0.0000 BFGS: 1987 17:24:31 -365.747663 0.0000 BFGS: 1988 17:24:32 -365.747663 0.0000 BFGS: 1989 17:24:32 -365.747663 0.0000 BFGS: 1990 17:24:32 -365.747663 0.0000 BFGS: 1991 17:24:32 -365.747663 0.0000 BFGS: 1992 17:24:32 -365.747663 0.0000 BFGS: 1993 17:24:33 -365.747663 0.0000 BFGS: 1994 17:24:33 -365.747663 0.0000 BFGS: 1995 17:24:33 -365.747663 0.0000 BFGS: 1996 17:24:33 -365.747663 0.0000 BFGS: 1997 17:24:33 -365.747663 0.0000 BFGS: 1998 17:24:33 -365.747663 0.0000 BFGS: 1999 17:24:34 -365.747663 0.0000 BFGS: 2000 17:24:34 -365.747663 0.0000 BFGS: 2001 17:24:34 -365.747663 0.0000 BFGS: 2002 17:24:34 -365.747663 0.0000 BFGS: 2003 17:24:35 -365.747663 0.0000 BFGS: 2004 17:24:35 -365.747663 0.0000 BFGS: 2005 17:24:35 -365.747663 0.0000 BFGS: 2006 17:24:35 -365.747663 0.0000 BFGS: 2007 17:24:35 -365.747663 0.0000 BFGS: 2008 17:24:35 -365.747663 0.0000 BFGS: 2009 17:24:36 -365.747663 0.0000 BFGS: 2010 17:24:36 -365.747663 0.0000 BFGS: 2011 17:24:36 -365.747663 0.0000 BFGS: 2012 17:24:36 -365.747663 0.0000 BFGS: 2013 17:24:36 -365.747663 0.0000 BFGS: 2014 17:24:37 -365.747663 0.0000 BFGS: 2015 17:24:37 -365.747663 0.0000 BFGS: 2016 17:24:37 -365.747663 0.0000 BFGS: 2017 17:24:37 -365.747663 0.0000 BFGS: 2018 17:24:37 -365.747663 0.0000 BFGS: 2019 17:24:37 -365.747663 0.0000 BFGS: 2020 17:24:37 -365.747663 0.0000 BFGS: 2021 17:24:37 -365.747663 0.0000 BFGS: 2022 17:24:38 -365.747663 0.0000 BFGS: 2023 17:24:39 -365.747663 0.0000 BFGS: 2024 17:24:39 -365.747663 0.0000 BFGS: 2025 17:24:39 -365.747663 0.0000 BFGS: 2026 17:24:40 -365.747663 0.0000 BFGS: 2027 17:24:40 -365.747663 0.0000 BFGS: 2028 17:24:40 -365.747663 0.0000 BFGS: 2029 17:24:40 -365.747663 0.0000 BFGS: 2030 17:24:41 -365.747663 0.0000 BFGS: 2031 17:24:41 -365.747663 0.0000 BFGS: 2032 17:24:41 -365.747663 0.0000 BFGS: 2033 17:24:42 -365.747663 0.0000 BFGS: 2034 17:24:42 -365.747663 0.0000 BFGS: 2035 17:24:43 -365.747663 0.0000 BFGS: 2036 17:24:43 -365.747663 0.0000 BFGS: 2037 17:24:43 -365.747663 0.0000 BFGS: 2038 17:24:43 -365.747663 0.0000 BFGS: 2039 17:24:44 -365.747663 0.0000 BFGS: 2040 17:24:44 -365.747663 0.0000 BFGS: 2041 17:24:44 -365.747663 0.0000 BFGS: 2042 17:24:44 -365.747663 0.0000 BFGS: 2043 17:24:44 -365.747663 0.0000 BFGS: 2044 17:24:45 -365.747663 0.0000 BFGS: 2045 17:24:45 -365.747663 0.0000 BFGS: 2046 17:24:45 -365.747663 0.0000 BFGS: 2047 17:24:45 -365.747663 0.0000 BFGS: 2048 17:24:45 -365.747663 0.0000 BFGS: 2049 17:24:45 -365.747663 0.0000 BFGS: 2050 17:24:45 -365.747663 0.0000 BFGS: 2051 17:24:45 -365.747663 0.0000 BFGS: 2052 17:24:46 -365.747663 0.0000 BFGS: 2053 17:24:46 -365.747663 0.0000 BFGS: 2054 17:24:46 -365.747663 0.0000 BFGS: 2055 17:24:46 -365.747663 0.0000 BFGS: 2056 17:24:46 -365.747663 0.0000 BFGS: 2057 17:24:46 -365.747663 0.0000 BFGS: 2058 17:24:47 -365.747663 0.0000 BFGS: 2059 17:24:47 -365.747663 0.0000 BFGS: 2060 17:24:47 -365.747663 0.0000 BFGS: 2061 17:24:47 -365.747663 0.0000 BFGS: 2062 17:24:47 -365.747663 0.0000 BFGS: 2063 17:24:48 -365.747663 0.0000 BFGS: 2064 17:24:48 -365.747663 0.0000 BFGS: 2065 17:24:48 -365.747663 0.0000 BFGS: 2066 17:24:48 -365.747663 0.0000 BFGS: 2067 17:24:48 -365.747663 0.0000 BFGS: 2068 17:24:48 -365.747663 0.0000 BFGS: 2069 17:24:48 -365.747663 0.0000 BFGS: 2070 17:24:49 -365.747663 0.0000 BFGS: 2071 17:24:49 -365.747663 0.0000 BFGS: 2072 17:24:49 -365.747663 0.0000 BFGS: 2073 17:24:49 -365.747663 0.0000 BFGS: 2074 17:24:50 -365.747663 0.0000 BFGS: 2075 17:24:50 -365.747663 0.0000 BFGS: 2076 17:24:50 -365.747663 0.0000 BFGS: 2077 17:24:50 -365.747663 0.0000 BFGS: 2078 17:24:50 -365.747663 0.0000 BFGS: 2079 17:24:50 -365.747663 0.0000 BFGS: 2080 17:24:50 -365.747663 0.0000 BFGS: 2081 17:24:50 -365.747663 0.0000 BFGS: 2082 17:24:50 -365.747663 0.0000 BFGS: 2083 17:24:50 -365.747663 0.0000 BFGS: 2084 17:24:50 -365.747663 0.0000 BFGS: 2085 17:24:51 -365.747663 0.0000 BFGS: 2086 17:24:51 -365.747663 0.0000 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 17:24:54 -331.137433 4.4497 BFGS: 1 17:24:54 -336.185029 2.1999 BFGS: 2 17:24:54 -337.331092 1.0146 BFGS: 3 17:24:55 -337.436699 0.6474 BFGS: 4 17:24:55 -337.511056 0.5991 BFGS: 5 17:24:55 -337.590607 0.5790 BFGS: 6 17:24:55 -337.672895 0.5139 BFGS: 7 17:24:55 -337.731028 0.3947 BFGS: 8 17:24:55 -337.762847 0.3624 BFGS: 9 17:24:55 -337.784731 0.3436 BFGS: 10 17:24:55 -337.804392 0.3207 BFGS: 11 17:24:55 -337.820976 0.2887 BFGS: 12 17:24:55 -337.831606 0.2547 BFGS: 13 17:24:55 -337.837758 0.2300 BFGS: 14 17:24:55 -337.843280 0.2118 BFGS: 15 17:24:56 -337.849182 0.2013 BFGS: 16 17:24:56 -337.856579 0.1966 BFGS: 17 17:24:56 -337.866837 0.1926 BFGS: 18 17:24:56 -337.877383 0.1939 BFGS: 19 17:24:56 -337.888339 0.1933 BFGS: 20 17:24:56 -337.899492 0.1876 BFGS: 21 17:24:56 -337.910601 0.1823 BFGS: 22 17:24:56 -337.921438 0.1770 BFGS: 23 17:24:56 -337.931804 0.1688 BFGS: 24 17:24:56 -337.941533 0.1582 BFGS: 25 17:24:56 -337.950498 0.1458 BFGS: 26 17:24:56 -337.958599 0.1320 BFGS: 27 17:24:56 -337.965768 0.1171 BFGS: 28 17:24:56 -337.971956 0.1022 BFGS: 29 17:24:56 -337.977129 0.0895 BFGS: 30 17:24:57 -337.981271 0.0762 BFGS: 31 17:24:57 -337.984375 0.0625 BFGS: 32 17:24:57 -337.986455 0.0483 BFGS: 33 17:24:57 -337.987572 0.0354 BFGS: 34 17:24:57 -337.987962 0.0371 BFGS: 35 17:24:57 -337.988739 0.0380 BFGS: 36 17:24:57 -337.989842 0.0376 BFGS: 37 17:24:57 -337.990750 0.0378 BFGS: 38 17:24:57 -337.991186 0.0385 BFGS: 39 17:24:57 -337.991462 0.0383 BFGS: 40 17:24:57 -337.991826 0.0393 BFGS: 41 17:24:57 -337.992486 0.0484 BFGS: 42 17:24:57 -337.993535 0.0746 BFGS: 43 17:24:57 -337.995496 0.1354 BFGS: 44 17:24:57 -337.998771 0.2388 BFGS: 45 17:24:57 -338.032863 0.5958 BFGS: 46 17:24:57 -338.148675 1.1802 BFGS: 47 17:24:58 -338.324262 1.7189 BFGS: 48 17:24:58 -338.407804 2.5629 BFGS: 49 17:24:58 -338.813582 2.6657 BFGS: 50 17:24:58 -339.203061 2.9239 BFGS: 51 17:24:58 -339.529917 2.9239 BFGS: 52 17:24:59 -339.748406 2.6930 BFGS: 53 17:24:59 -339.865884 2.8252 BFGS: 54 17:24:59 -339.937230 2.8137 BFGS: 55 17:25:00 -340.022166 2.8206 BFGS: 56 17:25:00 -340.146093 2.8645 BFGS: 57 17:25:00 -340.285345 2.9212 BFGS: 58 17:25:00 -340.412504 2.7823 BFGS: 59 17:25:00 -340.545042 2.3414 BFGS: 60 17:25:01 -340.667573 1.5612 BFGS: 61 17:25:01 -340.789173 1.0567 BFGS: 62 17:25:01 -340.903723 1.0828 BFGS: 63 17:25:01 -341.009361 1.0864 BFGS: 64 17:25:01 -341.109136 1.0764 BFGS: 65 17:25:02 -341.205662 1.0522 BFGS: 66 17:25:02 -341.299529 1.0040 BFGS: 67 17:25:02 -341.391880 0.9170 BFGS: 68 17:25:02 -341.483772 0.8073 BFGS: 69 17:25:02 -341.572698 0.6937 BFGS: 70 17:25:02 -341.658952 0.6158 BFGS: 71 17:25:03 -341.741378 0.6172 BFGS: 72 17:25:03 -341.820680 0.6076 BFGS: 73 17:25:03 -341.896217 0.5976 BFGS: 74 17:25:03 -341.967607 0.5858 BFGS: 75 17:25:03 -342.034661 0.5708 BFGS: 76 17:25:03 -342.096796 0.5562 BFGS: 77 17:25:03 -342.154904 0.5381 BFGS: 78 17:25:03 -342.209678 0.5168 BFGS: 79 17:25:03 -342.261560 0.5412 BFGS: 80 17:25:03 -342.310929 0.5723 BFGS: 81 17:25:04 -342.358978 0.5797 BFGS: 82 17:25:04 -342.405472 0.5675 BFGS: 83 17:25:04 -342.449289 0.5446 BFGS: 84 17:25:04 -342.491393 0.5077 BFGS: 85 17:25:04 -342.530367 0.4673 BFGS: 86 17:25:04 -342.567052 0.4168 BFGS: 87 17:25:04 -342.600891 0.3655 BFGS: 88 17:25:04 -342.633633 0.3293 BFGS: 89 17:25:04 -342.662095 0.3790 BFGS: 90 17:25:04 -342.691870 0.4719 BFGS: 91 17:25:05 -342.709546 0.4805 BFGS: 92 17:25:05 -342.735236 0.5187 BFGS: 93 17:25:05 -342.760643 0.4556 BFGS: 94 17:25:05 -342.788517 0.3347 BFGS: 95 17:25:05 -342.809464 0.2596 BFGS: 96 17:25:05 -342.828166 0.2517 BFGS: 97 17:25:05 -342.843835 0.2263 BFGS: 98 17:25:05 -342.858316 0.2293 BFGS: 99 17:25:05 -342.871017 0.2089 BFGS: 100 17:25:05 -342.882892 0.2062 BFGS: 101 17:25:06 -342.893587 0.1954 BFGS: 102 17:25:06 -342.903668 0.1931 BFGS: 103 17:25:06 -342.912888 0.1858 BFGS: 104 17:25:06 -342.921634 0.1840 BFGS: 105 17:25:06 -342.929691 0.1785 BFGS: 106 17:25:06 -342.937369 0.1767 BFGS: 107 17:25:06 -342.944450 0.1718 BFGS: 108 17:25:06 -342.951221 0.1794 BFGS: 109 17:25:06 -342.957439 0.1828 BFGS: 110 17:25:07 -342.963396 0.1889 BFGS: 111 17:25:07 -342.968819 0.1870 BFGS: 112 17:25:07 -342.974008 0.1887 BFGS: 113 17:25:07 -342.978687 0.1817 BFGS: 114 17:25:07 -342.983132 0.1783 BFGS: 115 17:25:07 -342.987102 0.1664 BFGS: 116 17:25:07 -342.990823 0.1573 BFGS: 117 17:25:07 -342.994122 0.1396 BFGS: 118 17:25:07 -342.997178 0.1233 BFGS: 119 17:25:07 -342.999839 0.0966 BFGS: 120 17:25:08 -343.002303 0.0701 BFGS: 121 17:25:08 -343.004455 0.0684 BFGS: 122 17:25:08 -343.006081 0.0491 BFGS: 123 17:25:08 -343.007785 0.0546 BFGS: 124 17:25:08 -343.009150 0.0516 BFGS: 125 17:25:08 -343.009729 0.0407 BFGS: 126 17:25:08 -343.010042 0.0256 BFGS: 127 17:25:08 -343.010601 0.0262 BFGS: 128 17:25:08 -343.011206 0.0384 BFGS: 129 17:25:08 -343.011713 0.0541 BFGS: 130 17:25:08 -343.012119 0.0595 BFGS: 131 17:25:09 -343.012664 0.0568 BFGS: 132 17:25:09 -343.013516 0.0540 BFGS: 133 17:25:09 -343.014545 0.0466 BFGS: 134 17:25:09 -343.015337 0.0484 BFGS: 135 17:25:09 -343.015804 0.0451 BFGS: 136 17:25:09 -343.016174 0.0441 BFGS: 137 17:25:09 -343.016656 0.0433 BFGS: 138 17:25:09 -343.017202 0.0364 BFGS: 139 17:25:09 -343.017661 0.0349 BFGS: 140 17:25:09 -343.018082 0.0358 BFGS: 141 17:25:10 -343.018650 0.0310 BFGS: 142 17:25:10 -343.019470 0.0332 BFGS: 143 17:25:10 -343.020499 0.0396 BFGS: 144 17:25:10 -343.021354 0.0411 BFGS: 145 17:25:10 -343.021948 0.0445 BFGS: 146 17:25:10 -343.022475 0.0587 BFGS: 147 17:25:10 -343.023091 0.0691 BFGS: 148 17:25:10 -343.023881 0.0670 BFGS: 149 17:25:10 -343.024744 0.0518 BFGS: 150 17:25:10 -343.025566 0.0354 BFGS: 151 17:25:11 -343.026173 0.0332 BFGS: 152 17:25:11 -343.026831 0.0416 BFGS: 153 17:25:11 -343.027605 0.0511 BFGS: 154 17:25:11 -343.028688 0.0668 BFGS: 155 17:25:11 -343.030051 0.0706 BFGS: 156 17:25:11 -343.031407 0.0512 BFGS: 157 17:25:11 -343.032432 0.0378 BFGS: 158 17:25:12 -343.033113 0.0373 BFGS: 159 17:25:12 -343.033628 0.0323 BFGS: 160 17:25:12 -343.034065 0.0333 BFGS: 161 17:25:12 -343.034389 0.0256 BFGS: 162 17:25:12 -343.034612 0.0253 BFGS: 163 17:25:13 -343.034778 0.0160 BFGS: 164 17:25:13 -343.034913 0.0151 BFGS: 165 17:25:13 -343.035022 0.0153 BFGS: 166 17:25:13 -343.035111 0.0191 BFGS: 167 17:25:13 -343.035197 0.0167 BFGS: 168 17:25:13 -343.035301 0.0153 BFGS: 169 17:25:13 -343.035439 0.0161 BFGS: 170 17:25:13 -343.035613 0.0253 BFGS: 171 17:25:14 -343.035805 0.0310 BFGS: 172 17:25:14 -343.035990 0.0273 BFGS: 173 17:25:14 -343.036152 0.0177 BFGS: 174 17:25:14 -343.036297 0.0163 BFGS: 175 17:25:14 -343.036427 0.0208 BFGS: 176 17:25:14 -343.036537 0.0215 BFGS: 177 17:25:15 -343.036633 0.0197 BFGS: 178 17:25:15 -343.036730 0.0146 BFGS: 179 17:25:15 -343.036845 0.0167 BFGS: 180 17:25:15 -343.036976 0.0225 BFGS: 181 17:25:15 -343.037112 0.0198 BFGS: 182 17:25:16 -343.037265 0.0228 BFGS: 183 17:25:16 -343.037482 0.0242 BFGS: 184 17:25:16 -343.037847 0.0460 BFGS: 185 17:25:16 -343.038435 0.0712 BFGS: 186 17:25:16 -343.039193 0.0804 BFGS: 187 17:25:16 -343.039920 0.0677 BFGS: 188 17:25:17 -343.040463 0.0295 BFGS: 189 17:25:17 -343.040749 0.0278 BFGS: 190 17:25:17 -343.040920 0.0355 BFGS: 191 17:25:17 -343.041026 0.0185 BFGS: 192 17:25:17 -343.041097 0.0108 BFGS: 193 17:25:17 -343.041150 0.0094 BFGS: 194 17:25:18 -343.041189 0.0076 BFGS: 195 17:25:18 -343.041224 0.0087 BFGS: 196 17:25:18 -343.041251 0.0080 BFGS: 197 17:25:19 -343.041281 0.0085 BFGS: 198 17:25:19 -343.041314 0.0103 BFGS: 199 17:25:20 -343.041344 0.0080 BFGS: 200 17:25:20 -343.041364 0.0079 BFGS: 201 17:25:20 -343.041380 0.0079 BFGS: 202 17:25:20 -343.041400 0.0091 BFGS: 203 17:25:20 -343.041430 0.0120 BFGS: 204 17:25:20 -343.041469 0.0139 BFGS: 205 17:25:21 -343.041510 0.0118 BFGS: 206 17:25:21 -343.041543 0.0086 BFGS: 207 17:25:21 -343.041569 0.0065 BFGS: 208 17:25:21 -343.041597 0.0074 BFGS: 209 17:25:21 -343.041636 0.0099 BFGS: 210 17:25:21 -343.041690 0.0110 BFGS: 211 17:25:21 -343.041761 0.0132 BFGS: 212 17:25:22 -343.041844 0.0163 BFGS: 213 17:25:22 -343.041936 0.0230 BFGS: 214 17:25:22 -343.042044 0.0266 BFGS: 215 17:25:22 -343.042185 0.0250 BFGS: 216 17:25:22 -343.042377 0.0309 BFGS: 217 17:25:22 -343.042610 0.0355 BFGS: 218 17:25:23 -343.042830 0.0304 BFGS: 219 17:25:23 -343.042989 0.0189 BFGS: 220 17:25:23 -343.043090 0.0228 BFGS: 221 17:25:23 -343.043164 0.0223 BFGS: 222 17:25:23 -343.043227 0.0190 BFGS: 223 17:25:24 -343.043283 0.0146 BFGS: 224 17:25:24 -343.043342 0.0120 BFGS: 225 17:25:24 -343.043422 0.0169 BFGS: 226 17:25:24 -343.043542 0.0193 BFGS: 227 17:25:24 -343.043704 0.0209 BFGS: 228 17:25:24 -343.043876 0.0167 BFGS: 229 17:25:24 -343.044007 0.0140 BFGS: 230 17:25:24 -343.044084 0.0118 BFGS: 231 17:25:24 -343.044128 0.0088 BFGS: 232 17:25:25 -343.044159 0.0096 BFGS: 233 17:25:25 -343.044186 0.0081 BFGS: 234 17:25:25 -343.044215 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0.0000 BFGS: 9975 17:41:36 -343.045943 0.0000 BFGS: 9976 17:41:36 -343.045943 0.0000 BFGS: 9977 17:41:37 -343.045943 0.0000 BFGS: 9978 17:41:37 -343.045943 0.0000 BFGS: 9979 17:41:37 -343.045943 0.0000 BFGS: 9980 17:41:37 -343.045943 0.0000 BFGS: 9981 17:41:37 -343.045943 0.0000 BFGS: 9982 17:41:37 -343.045943 0.0000 BFGS: 9983 17:41:37 -343.045943 0.0000 BFGS: 9984 17:41:37 -343.045943 0.0000 BFGS: 9985 17:41:38 -343.045943 0.0000 BFGS: 9986 17:41:38 -343.045943 0.0000 BFGS: 9987 17:41:38 -343.045943 0.0000 BFGS: 9988 17:41:38 -343.045943 0.0000 BFGS: 9989 17:41:38 -343.045943 0.0000 BFGS: 9990 17:41:39 -343.045943 0.0000 BFGS: 9991 17:41:39 -343.045943 0.0000 BFGS: 9992 17:41:39 -343.045943 0.0000 BFGS: 9993 17:41:39 -343.045943 0.0000 BFGS: 9994 17:41:39 -343.045943 0.0000 BFGS: 9995 17:41:40 -343.045943 0.0000 BFGS: 9996 17:41:40 -343.045943 0.0000 BFGS: 9997 17:41:40 -343.045943 0.0000 BFGS: 9998 17:41:40 -343.045943 0.0000 BFGS: 9999 17:41:41 -343.045943 0.0000 BFGS: 10000 17:41:41 -343.045943 0.0000 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 17:41:44 -364.831106 2.3576 BFGS: 1 17:41:44 -365.295442 1.1031 BFGS: 2 17:41:44 -365.479166 0.5737 BFGS: 3 17:41:45 -365.541526 0.4034 BFGS: 4 17:41:45 -365.581668 0.3653 BFGS: 5 17:41:45 -365.599949 0.3144 BFGS: 6 17:41:45 -365.621405 0.2192 BFGS: 7 17:41:45 -365.639936 0.2167 BFGS: 8 17:41:45 -365.663899 0.2438 BFGS: 9 17:41:45 -365.690878 0.2793 BFGS: 10 17:41:45 -365.719190 0.2503 BFGS: 11 17:41:46 -365.742664 0.2088 BFGS: 12 17:41:46 -365.760682 0.2446 BFGS: 13 17:41:46 -365.774172 0.2052 BFGS: 14 17:41:47 -365.784904 0.2120 BFGS: 15 17:41:47 -365.794929 0.2100 BFGS: 16 17:41:47 -365.806872 0.2172 BFGS: 17 17:41:47 -365.822278 0.2156 BFGS: 18 17:41:47 -365.837540 0.2149 BFGS: 19 17:41:48 -365.851996 0.1776 BFGS: 20 17:41:48 -365.865085 0.1605 BFGS: 21 17:41:48 -365.876936 0.1923 BFGS: 22 17:41:48 -365.888232 0.1784 BFGS: 23 17:41:48 -365.899064 0.1446 BFGS: 24 17:41:48 -365.908462 0.1718 BFGS: 25 17:41:48 -365.918246 0.2022 BFGS: 26 17:41:48 -365.928772 0.1870 BFGS: 27 17:41:49 -365.938147 0.1325 BFGS: 28 17:41:49 -365.944479 0.1022 BFGS: 29 17:41:49 -365.948803 0.0892 BFGS: 30 17:41:49 -365.952756 0.0875 BFGS: 31 17:41:49 -365.957041 0.0946 BFGS: 32 17:41:49 -365.960890 0.0873 BFGS: 33 17:41:49 -365.963838 0.0740 BFGS: 34 17:41:49 -365.966160 0.0807 BFGS: 35 17:41:49 -365.968334 0.0800 BFGS: 36 17:41:49 -365.970408 0.0710 BFGS: 37 17:41:49 -365.972345 0.0666 BFGS: 38 17:41:49 -365.974137 0.0560 BFGS: 39 17:41:49 -365.975854 0.0579 BFGS: 40 17:41:50 -365.977502 0.0571 BFGS: 41 17:41:50 -365.979065 0.0607 BFGS: 42 17:41:50 -365.980544 0.0595 BFGS: 43 17:41:50 -365.981902 0.0488 BFGS: 44 17:41:50 -365.983070 0.0450 BFGS: 45 17:41:50 -365.984064 0.0452 BFGS: 46 17:41:51 -365.984984 0.0451 BFGS: 47 17:41:51 -365.985924 0.0448 BFGS: 48 17:41:51 -365.986902 0.0446 BFGS: 49 17:41:51 -365.987899 0.0458 BFGS: 50 17:41:51 -365.988947 0.0503 BFGS: 51 17:41:51 -365.990122 0.0580 BFGS: 52 17:41:51 -365.991420 0.0599 BFGS: 53 17:41:51 -365.992706 0.0527 BFGS: 54 17:41:52 -365.993874 0.0524 BFGS: 55 17:41:52 -365.994935 0.0481 BFGS: 56 17:41:52 -365.995929 0.0548 BFGS: 57 17:41:52 -365.996773 0.0514 BFGS: 58 17:41:52 -365.997392 0.0388 BFGS: 59 17:41:53 -365.997825 0.0319 BFGS: 60 17:41:53 -365.998197 0.0253 BFGS: 61 17:41:53 -365.998540 0.0236 BFGS: 62 17:41:53 -365.998831 0.0235 BFGS: 63 17:41:53 -365.999066 0.0217 BFGS: 64 17:41:53 -365.999286 0.0200 BFGS: 65 17:41:53 -365.999523 0.0221 BFGS: 66 17:41:53 -365.999748 0.0195 BFGS: 67 17:41:54 -365.999917 0.0164 BFGS: 68 17:41:54 -366.000044 0.0206 BFGS: 69 17:41:54 -366.000184 0.0260 BFGS: 70 17:41:54 -366.000384 0.0265 BFGS: 71 17:41:54 -366.000630 0.0250 BFGS: 72 17:41:54 -366.000835 0.0211 BFGS: 73 17:41:54 -366.000947 0.0184 BFGS: 74 17:41:54 -366.001012 0.0122 BFGS: 75 17:41:54 -366.001082 0.0130 BFGS: 76 17:41:55 -366.001175 0.0140 BFGS: 77 17:41:55 -366.001280 0.0178 BFGS: 78 17:41:55 -366.001372 0.0192 BFGS: 79 17:41:55 -366.001442 0.0147 BFGS: 80 17:41:55 -366.001497 0.0099 BFGS: 81 17:41:55 -366.001544 0.0095 BFGS: 82 17:41:55 -366.001585 0.0103 BFGS: 83 17:41:55 -366.001624 0.0117 BFGS: 84 17:41:56 -366.001667 0.0110 BFGS: 85 17:41:56 -366.001718 0.0111 BFGS: 86 17:41:56 -366.001773 0.0138 BFGS: 87 17:41:56 -366.001822 0.0134 BFGS: 88 17:41:56 -366.001863 0.0109 BFGS: 89 17:41:56 -366.001899 0.0104 BFGS: 90 17:41:56 -366.001934 0.0095 BFGS: 91 17:41:57 -366.001970 0.0103 BFGS: 92 17:41:57 -366.001999 0.0080 BFGS: 93 17:41:57 -366.002017 0.0048 BFGS: 94 17:41:57 -366.002027 0.0042 BFGS: 95 17:41:57 -366.002033 0.0042 BFGS: 96 17:41:57 -366.002039 0.0044 BFGS: 97 17:41:57 -366.002048 0.0058 BFGS: 98 17:41:57 -366.002060 0.0062 BFGS: 99 17:41:58 -366.002074 0.0071 BFGS: 100 17:41:58 -366.002088 0.0057 BFGS: 101 17:41:58 -366.002099 0.0049 BFGS: 102 17:41:58 -366.002106 0.0037 BFGS: 103 17:41:58 -366.002112 0.0039 BFGS: 104 17:41:58 -366.002119 0.0043 BFGS: 105 17:41:58 -366.002126 0.0036 BFGS: 106 17:41:58 -366.002133 0.0034 BFGS: 107 17:41:58 -366.002137 0.0041 BFGS: 108 17:41:59 -366.002142 0.0041 BFGS: 109 17:41:59 -366.002148 0.0043 BFGS: 110 17:41:59 -366.002156 0.0047 BFGS: 111 17:41:59 -366.002164 0.0044 BFGS: 112 17:41:59 -366.002171 0.0040 BFGS: 113 17:41:59 -366.002176 0.0034 BFGS: 114 17:41:59 -366.002179 0.0027 BFGS: 115 17:41:59 -366.002182 0.0022 BFGS: 116 17:41:59 -366.002185 0.0022 BFGS: 117 17:41:59 -366.002188 0.0023 BFGS: 118 17:41:59 -366.002191 0.0023 BFGS: 119 17:42:00 -366.002193 0.0018 BFGS: 120 17:42:00 -366.002195 0.0016 BFGS: 121 17:42:00 -366.002195 0.0014 BFGS: 122 17:42:00 -366.002196 0.0014 BFGS: 123 17:42:00 -366.002196 0.0014 BFGS: 124 17:42:00 -366.002197 0.0013 BFGS: 125 17:42:00 -366.002197 0.0015 BFGS: 126 17:42:00 -366.002198 0.0014 BFGS: 127 17:42:00 -366.002199 0.0012 BFGS: 128 17:42:01 -366.002200 0.0011 BFGS: 129 17:42:01 -366.002200 0.0011 BFGS: 130 17:42:01 -366.002201 0.0012 BFGS: 131 17:42:01 -366.002202 0.0013 BFGS: 132 17:42:01 -366.002202 0.0014 BFGS: 133 17:42:01 -366.002203 0.0016 BFGS: 134 17:42:02 -366.002204 0.0016 BFGS: 135 17:42:02 -366.002205 0.0009 BFGS: 136 17:42:02 -366.002205 0.0006 BFGS: 137 17:42:02 -366.002205 0.0005 BFGS: 138 17:42:02 -366.002205 0.0005 BFGS: 139 17:42:02 -366.002205 0.0005 BFGS: 140 17:42:02 -366.002205 0.0006 BFGS: 141 17:42:02 -366.002205 0.0007 BFGS: 142 17:42:02 -366.002206 0.0007 BFGS: 143 17:42:02 -366.002206 0.0004 BFGS: 144 17:42:02 -366.002206 0.0004 BFGS: 145 17:42:02 -366.002206 0.0005 BFGS: 146 17:42:03 -366.002206 0.0005 BFGS: 147 17:42:03 -366.002206 0.0006 BFGS: 148 17:42:03 -366.002206 0.0006 BFGS: 149 17:42:03 -366.002206 0.0005 BFGS: 150 17:42:03 -366.002206 0.0004 BFGS: 151 17:42:03 -366.002206 0.0004 BFGS: 152 17:42:03 -366.002207 0.0003 BFGS: 153 17:42:03 -366.002207 0.0003 BFGS: 154 17:42:03 -366.002207 0.0002 BFGS: 155 17:42:04 -366.002207 0.0002 BFGS: 156 17:42:04 -366.002207 0.0002 BFGS: 157 17:42:04 -366.002207 0.0002 BFGS: 158 17:42:04 -366.002207 0.0002 BFGS: 159 17:42:04 -366.002207 0.0002 BFGS: 160 17:42:04 -366.002207 0.0002 BFGS: 161 17:42:04 -366.002207 0.0002 BFGS: 162 17:42:05 -366.002207 0.0001 BFGS: 163 17:42:05 -366.002207 0.0001 BFGS: 164 17:42:05 -366.002207 0.0001 BFGS: 165 17:42:05 -366.002207 0.0001 BFGS: 166 17:42:05 -366.002207 0.0001 BFGS: 167 17:42:05 -366.002207 0.0001 BFGS: 168 17:42:05 -366.002207 0.0001 BFGS: 169 17:42:06 -366.002207 0.0001 BFGS: 170 17:42:06 -366.002207 0.0001 BFGS: 171 17:42:06 -366.002207 0.0001 BFGS: 172 17:42:06 -366.002207 0.0001 BFGS: 173 17:42:06 -366.002207 0.0001 BFGS: 174 17:42:06 -366.002207 0.0001 BFGS: 175 17:42:06 -366.002207 0.0001 BFGS: 176 17:42:06 -366.002207 0.0001 BFGS: 177 17:42:06 -366.002207 0.0001 BFGS: 178 17:42:07 -366.002207 0.0001 BFGS: 179 17:42:07 -366.002207 0.0000 BFGS: 180 17:42:07 -366.002207 0.0000 BFGS: 181 17:42:07 -366.002207 0.0000 BFGS: 182 17:42:07 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0.0000 BFGS: 446 17:42:38 -366.002207 0.0000 BFGS: 447 17:42:38 -366.002207 0.0000 BFGS: 448 17:42:38 -366.002207 0.0000 BFGS: 449 17:42:38 -366.002207 0.0000 BFGS: 450 17:42:38 -366.002207 0.0000 BFGS: 451 17:42:38 -366.002207 0.0000 BFGS: 452 17:42:39 -366.002207 0.0000 BFGS: 453 17:42:39 -366.002207 0.0000 BFGS: 454 17:42:39 -366.002207 0.0000 BFGS: 455 17:42:39 -366.002207 0.0000 BFGS: 456 17:42:39 -366.002207 0.0000 BFGS: 457 17:42:39 -366.002207 0.0000 BFGS: 458 17:42:39 -366.002207 0.0000 BFGS: 459 17:42:39 -366.002207 0.0000 BFGS: 460 17:42:39 -366.002207 0.0000 BFGS: 461 17:42:39 -366.002207 0.0000 BFGS: 462 17:42:39 -366.002207 0.0000 BFGS: 463 17:42:39 -366.002207 0.0000 BFGS: 464 17:42:39 -366.002207 0.0000 BFGS: 465 17:42:39 -366.002207 0.0000 BFGS: 466 17:42:40 -366.002207 0.0000 BFGS: 467 17:42:40 -366.002207 0.0000 BFGS: 468 17:42:40 -366.002207 0.0000 BFGS: 469 17:42:40 -366.002207 0.0000 BFGS: 470 17:42:40 -366.002207 0.0000 BFGS: 471 17:42:40 -366.002207 0.0000 BFGS: 472 17:42:40 -366.002207 0.0000 BFGS: 473 17:42:40 -366.002207 0.0000 BFGS: 474 17:42:40 -366.002207 0.0000 BFGS: 475 17:42:40 -366.002207 0.0000 BFGS: 476 17:42:40 -366.002207 0.0000 BFGS: 477 17:42:40 -366.002207 0.0000 BFGS: 478 17:42:40 -366.002207 0.0000 BFGS: 479 17:42:41 -366.002207 0.0000 BFGS: 480 17:42:41 -366.002207 0.0000 BFGS: 481 17:42:41 -366.002207 0.0000 BFGS: 482 17:42:41 -366.002207 0.0000 BFGS: 483 17:42:41 -366.002207 0.0000 BFGS: 484 17:42:41 -366.002207 0.0000 BFGS: 485 17:42:41 -366.002207 0.0000 BFGS: 486 17:42:41 -366.002207 0.0000 BFGS: 487 17:42:41 -366.002207 0.0000 BFGS: 488 17:42:41 -366.002207 0.0000 BFGS: 489 17:42:42 -366.002207 0.0000 BFGS: 490 17:42:42 -366.002207 0.0000 BFGS: 491 17:42:42 -366.002207 0.0000 BFGS: 492 17:42:42 -366.002207 0.0000 BFGS: 493 17:42:42 -366.002207 0.0000 BFGS: 494 17:42:42 -366.002207 0.0000 BFGS: 495 17:42:42 -366.002207 0.0000 BFGS: 496 17:42:42 -366.002207 0.0000 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