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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 13:56:28 -74.085413 0.6701 BFGS: 1 13:56:28 -74.144862 0.5711 BFGS: 2 13:56:29 -74.294917 0.2680 BFGS: 3 13:56:29 -74.308833 0.2721 BFGS: 4 13:56:29 -74.370523 0.1498 BFGS: 5 13:56:29 -74.383759 0.1727 BFGS: 6 13:56:29 -74.398232 0.1826 BFGS: 7 13:56:29 -74.412096 0.1712 BFGS: 8 13:56:29 -74.430142 0.1726 BFGS: 9 13:56:29 -74.442396 0.1334 BFGS: 10 13:56:29 -74.451552 0.1495 BFGS: 11 13:56:30 -74.461168 0.1498 BFGS: 12 13:56:30 -74.471817 0.1207 BFGS: 13 13:56:30 -74.481009 0.1270 BFGS: 14 13:56:30 -74.489222 0.1553 BFGS: 15 13:56:30 -74.498174 0.1808 BFGS: 16 13:56:30 -74.509770 0.1914 BFGS: 17 13:56:31 -74.523235 0.1829 BFGS: 18 13:56:31 -74.534752 0.1551 BFGS: 19 13:56:31 -74.543138 0.1302 BFGS: 20 13:56:31 -74.551645 0.1328 BFGS: 21 13:56:31 -74.561971 0.1365 BFGS: 22 13:56:31 -74.571104 0.1406 BFGS: 23 13:56:31 -74.577928 0.1489 BFGS: 24 13:56:31 -74.584176 0.1346 BFGS: 25 13:56:31 -74.591207 0.1061 BFGS: 26 13:56:32 -74.598839 0.1154 BFGS: 27 13:56:32 -74.605927 0.1144 BFGS: 28 13:56:32 -74.612641 0.1261 BFGS: 29 13:56:32 -74.620525 0.1187 BFGS: 30 13:56:32 -74.629861 0.1148 BFGS: 31 13:56:32 -74.638052 0.0968 BFGS: 32 13:56:33 -74.644117 0.0990 BFGS: 33 13:56:33 -74.650005 0.1004 BFGS: 34 13:56:33 -74.657615 0.1177 BFGS: 35 13:56:33 -74.666321 0.1354 BFGS: 36 13:56:33 -74.673698 0.1216 BFGS: 37 13:56:33 -74.679195 0.1046 BFGS: 38 13:56:33 -74.685053 0.1169 BFGS: 39 13:56:34 -74.692138 0.1310 BFGS: 40 13:56:34 -74.699535 0.1318 BFGS: 41 13:56:34 -74.706882 0.1265 BFGS: 42 13:56:34 -74.711801 0.1162 BFGS: 43 13:56:34 -74.716948 0.1063 BFGS: 44 13:56:34 -74.721972 0.1003 BFGS: 45 13:56:35 -74.726581 0.0923 BFGS: 46 13:56:35 -74.730094 0.0950 BFGS: 47 13:56:35 -74.732936 0.0854 BFGS: 48 13:56:35 -74.735802 0.0922 BFGS: 49 13:56:36 -74.738490 0.0791 BFGS: 50 13:56:36 -74.740506 0.0736 BFGS: 51 13:56:36 -74.742088 0.0707 BFGS: 52 13:56:36 -74.743728 0.0582 BFGS: 53 13:56:36 -74.745485 0.0586 BFGS: 54 13:56:36 -74.747032 0.0521 BFGS: 55 13:56:36 -74.748315 0.0580 BFGS: 56 13:56:37 -74.749548 0.0488 BFGS: 57 13:56:37 -74.750765 0.0441 BFGS: 58 13:56:37 -74.751743 0.0453 BFGS: 59 13:56:37 -74.752442 0.0446 BFGS: 60 13:56:37 -74.753113 0.0434 BFGS: 61 13:56:38 -74.753997 0.0434 BFGS: 62 13:56:38 -74.755034 0.0376 BFGS: 63 13:56:38 -74.755716 0.0290 BFGS: 64 13:56:38 -74.756099 0.0310 BFGS: 65 13:56:39 -74.756482 0.0308 BFGS: 66 13:56:39 -74.757042 0.0290 BFGS: 67 13:56:39 -74.757727 0.0349 BFGS: 68 13:56:39 -74.758403 0.0425 BFGS: 69 13:56:40 -74.759061 0.0432 BFGS: 70 13:56:40 -74.759833 0.0434 BFGS: 71 13:56:40 -74.760722 0.0457 BFGS: 72 13:56:40 -74.761517 0.0345 BFGS: 73 13:56:40 -74.762111 0.0342 BFGS: 74 13:56:40 -74.762642 0.0329 BFGS: 75 13:56:40 -74.763258 0.0308 BFGS: 76 13:56:40 -74.763914 0.0373 BFGS: 77 13:56:40 -74.764467 0.0412 BFGS: 78 13:56:41 -74.764937 0.0341 BFGS: 79 13:56:41 -74.765506 0.0320 BFGS: 80 13:56:41 -74.766296 0.0354 BFGS: 81 13:56:41 -74.767200 0.0391 BFGS: 82 13:56:41 -74.768041 0.0460 BFGS: 83 13:56:41 -74.768849 0.0398 BFGS: 84 13:56:41 -74.769797 0.0466 BFGS: 85 13:56:41 -74.770904 0.0458 BFGS: 86 13:56:41 -74.771951 0.0417 BFGS: 87 13:56:42 -74.772801 0.0383 BFGS: 88 13:56:42 -74.773574 0.0488 BFGS: 89 13:56:42 -74.774428 0.0437 BFGS: 90 13:56:42 -74.775244 0.0390 BFGS: 91 13:56:42 -74.775830 0.0338 BFGS: 92 13:56:42 -74.776262 0.0283 BFGS: 93 13:56:42 -74.776731 0.0287 BFGS: 94 13:56:42 -74.777287 0.0260 BFGS: 95 13:56:42 -74.777816 0.0307 BFGS: 96 13:56:42 -74.778246 0.0318 BFGS: 97 13:56:42 -74.778660 0.0295 BFGS: 98 13:56:42 -74.779157 0.0292 BFGS: 99 13:56:42 -74.779672 0.0276 BFGS: 100 13:56:43 -74.780070 0.0256 BFGS: 101 13:56:43 -74.780347 0.0235 BFGS: 102 13:56:43 -74.780581 0.0218 BFGS: 103 13:56:43 -74.780788 0.0170 BFGS: 104 13:56:43 -74.780934 0.0155 BFGS: 105 13:56:43 -74.781037 0.0156 BFGS: 106 13:56:43 -74.781142 0.0182 BFGS: 107 13:56:43 -74.781276 0.0188 BFGS: 108 13:56:43 -74.781411 0.0170 BFGS: 109 13:56:43 -74.781520 0.0156 BFGS: 110 13:56:43 -74.781608 0.0164 BFGS: 111 13:56:43 -74.781698 0.0139 BFGS: 112 13:56:44 -74.781791 0.0118 BFGS: 113 13:56:44 -74.781869 0.0139 BFGS: 114 13:56:44 -74.781932 0.0122 BFGS: 115 13:56:44 -74.781995 0.0104 BFGS: 116 13:56:44 -74.782063 0.0097 BFGS: 117 13:56:44 -74.782127 0.0119 BFGS: 118 13:56:44 -74.782181 0.0119 BFGS: 119 13:56:44 -74.782235 0.0093 BFGS: 120 13:56:44 -74.782294 0.0107 BFGS: 121 13:56:44 -74.782350 0.0107 BFGS: 122 13:56:44 -74.782396 0.0107 BFGS: 123 13:56:44 -74.782440 0.0098 BFGS: 124 13:56:45 -74.782498 0.0121 BFGS: 125 13:56:45 -74.782572 0.0146 BFGS: 126 13:56:45 -74.782647 0.0124 BFGS: 127 13:56:45 -74.782707 0.0112 BFGS: 128 13:56:45 -74.782760 0.0086 BFGS: 129 13:56:45 -74.782816 0.0099 BFGS: 130 13:56:45 -74.782870 0.0083 BFGS: 131 13:56:45 -74.782912 0.0098 BFGS: 132 13:56:46 -74.782946 0.0103 BFGS: 133 13:56:46 -74.782981 0.0091 BFGS: 134 13:56:46 -74.783022 0.0104 BFGS: 135 13:56:46 -74.783060 0.0098 BFGS: 136 13:56:46 -74.783093 0.0078 BFGS: 137 13:56:46 -74.783124 0.0064 BFGS: 138 13:56:46 -74.783159 0.0063 BFGS: 139 13:56:47 -74.783193 0.0084 BFGS: 140 13:56:47 -74.783221 0.0086 BFGS: 141 13:56:47 -74.783245 0.0072 BFGS: 142 13:56:47 -74.783270 0.0087 BFGS: 143 13:56:47 -74.783297 0.0082 BFGS: 144 13:56:47 -74.783323 0.0083 BFGS: 145 13:56:48 -74.783345 0.0080 BFGS: 146 13:56:48 -74.783367 0.0098 BFGS: 147 13:56:48 -74.783389 0.0090 BFGS: 148 13:56:48 -74.783407 0.0079 BFGS: 149 13:56:49 -74.783420 0.0081 BFGS: 150 13:56:49 -74.783431 0.0057 BFGS: 151 13:56:49 -74.783443 0.0046 BFGS: 152 13:56:49 -74.783456 0.0045 BFGS: 153 13:56:49 -74.783467 0.0061 BFGS: 154 13:56:49 -74.783477 0.0065 BFGS: 155 13:56:50 -74.783488 0.0055 BFGS: 156 13:56:50 -74.783503 0.0059 BFGS: 157 13:56:51 -74.783521 0.0080 BFGS: 158 13:56:51 -74.783541 0.0098 BFGS: 159 13:56:51 -74.783565 0.0087 BFGS: 160 13:56:52 -74.783589 0.0066 BFGS: 161 13:56:52 -74.783608 0.0049 BFGS: 162 13:56:52 -74.783620 0.0047 BFGS: 163 13:56:53 -74.783631 0.0046 BFGS: 164 13:56:53 -74.783646 0.0047 BFGS: 165 13:56:53 -74.783667 0.0053 BFGS: 166 13:56:53 -74.783688 0.0058 BFGS: 167 13:56:53 -74.783705 0.0055 BFGS: 168 13:56:53 -74.783719 0.0053 BFGS: 169 13:56:53 -74.783735 0.0052 BFGS: 170 13:56:53 -74.783750 0.0055 BFGS: 171 13:56:54 -74.783763 0.0062 BFGS: 172 13:56:54 -74.783773 0.0060 BFGS: 173 13:56:54 -74.783782 0.0050 BFGS: 174 13:56:54 -74.783792 0.0035 BFGS: 175 13:56:54 -74.783800 0.0038 BFGS: 176 13:56:54 -74.783805 0.0033 BFGS: 177 13:56:55 -74.783809 0.0032 BFGS: 178 13:56:55 -74.783813 0.0027 BFGS: 179 13:56:55 -74.783816 0.0023 BFGS: 180 13:56:55 -74.783819 0.0020 BFGS: 181 13:56:55 -74.783820 0.0020 BFGS: 182 13:56:55 -74.783823 0.0023 BFGS: 183 13:56:56 -74.783826 0.0022 BFGS: 184 13:56:56 -74.783830 0.0031 BFGS: 185 13:56:56 -74.783833 0.0030 BFGS: 186 13:56:56 -74.783835 0.0022 BFGS: 187 13:56:56 -74.783838 0.0021 BFGS: 188 13:56:56 -74.783840 0.0019 BFGS: 189 13:56:57 -74.783842 0.0018 BFGS: 190 13:56:57 -74.783844 0.0016 BFGS: 191 13:56:57 -74.783845 0.0015 BFGS: 192 13:56:57 -74.783847 0.0015 BFGS: 193 13:56:57 -74.783848 0.0010 BFGS: 194 13:56:57 -74.783848 0.0009 BFGS: 195 13:56:58 -74.783849 0.0009 BFGS: 196 13:56:58 -74.783849 0.0009 BFGS: 197 13:56:58 -74.783849 0.0011 BFGS: 198 13:56:58 -74.783850 0.0013 BFGS: 199 13:56:58 -74.783850 0.0011 BFGS: 200 13:56:58 -74.783851 0.0009 BFGS: 201 13:56:58 -74.783851 0.0007 BFGS: 202 13:56:58 -74.783851 0.0007 BFGS: 203 13:56:58 -74.783852 0.0008 BFGS: 204 13:56:58 -74.783852 0.0008 BFGS: 205 13:56:58 -74.783852 0.0008 BFGS: 206 13:56:58 -74.783853 0.0007 BFGS: 207 13:56:59 -74.783853 0.0009 BFGS: 208 13:56:59 -74.783853 0.0008 BFGS: 209 13:56:59 -74.783853 0.0008 BFGS: 210 13:56:59 -74.783854 0.0008 BFGS: 211 13:57:00 -74.783854 0.0009 BFGS: 212 13:57:00 -74.783854 0.0009 BFGS: 213 13:57:00 -74.783855 0.0008 BFGS: 214 13:57:00 -74.783855 0.0010 BFGS: 215 13:57:00 -74.783856 0.0011 BFGS: 216 13:57:00 -74.783856 0.0009 BFGS: 217 13:57:01 -74.783856 0.0006 BFGS: 218 13:57:01 -74.783856 0.0007 BFGS: 219 13:57:01 -74.783857 0.0008 BFGS: 220 13:57:01 -74.783857 0.0007 BFGS: 221 13:57:01 -74.783857 0.0007 BFGS: 222 13:57:01 -74.783857 0.0006 BFGS: 223 13:57:02 -74.783857 0.0008 BFGS: 224 13:57:02 -74.783858 0.0008 BFGS: 225 13:57:02 -74.783858 0.0007 BFGS: 226 13:57:02 -74.783858 0.0007 BFGS: 227 13:57:02 -74.783858 0.0007 BFGS: 228 13:57:03 -74.783859 0.0005 BFGS: 229 13:57:03 -74.783859 0.0005 BFGS: 230 13:57:03 -74.783859 0.0004 BFGS: 231 13:57:03 -74.783859 0.0003 BFGS: 232 13:57:03 -74.783859 0.0003 BFGS: 233 13:57:03 -74.783859 0.0003 BFGS: 234 13:57:04 -74.783859 0.0004 BFGS: 235 13:57:04 -74.783859 0.0003 BFGS: 236 13:57:04 -74.783859 0.0003 BFGS: 237 13:57:04 -74.783859 0.0004 BFGS: 238 13:57:04 -74.783859 0.0004 BFGS: 239 13:57:04 -74.783859 0.0003 BFGS: 240 13:57:04 -74.783859 0.0003 BFGS: 241 13:57:05 -74.783860 0.0002 BFGS: 242 13:57:05 -74.783860 0.0002 BFGS: 243 13:57:05 -74.783860 0.0002 BFGS: 244 13:57:05 -74.783860 0.0002 BFGS: 245 13:57:05 -74.783860 0.0002 BFGS: 246 13:57:05 -74.783860 0.0002 BFGS: 247 13:57:05 -74.783860 0.0002 BFGS: 248 13:57:05 -74.783860 0.0002 BFGS: 249 13:57:05 -74.783860 0.0002 BFGS: 250 13:57:06 -74.783860 0.0001 BFGS: 251 13:57:06 -74.783860 0.0001 BFGS: 252 13:57:06 -74.783860 0.0001 BFGS: 253 13:57:06 -74.783860 0.0001 BFGS: 254 13:57:06 -74.783860 0.0001 BFGS: 255 13:57:06 -74.783860 0.0001 BFGS: 256 13:57:06 -74.783860 0.0001 BFGS: 257 13:57:06 -74.783860 0.0001 BFGS: 258 13:57:06 -74.783860 0.0001 BFGS: 259 13:57:06 -74.783860 0.0001 BFGS: 260 13:57:06 -74.783860 0.0001 BFGS: 261 13:57:06 -74.783860 0.0001 BFGS: 262 13:57:06 -74.783860 0.0001 BFGS: 263 13:57:07 -74.783860 0.0001 BFGS: 264 13:57:07 -74.783860 0.0001 BFGS: 265 13:57:07 -74.783860 0.0001 BFGS: 266 13:57:07 -74.783860 0.0001 BFGS: 267 13:57:07 -74.783860 0.0001 BFGS: 268 13:57:08 -74.783860 0.0001 BFGS: 269 13:57:08 -74.783860 0.0001 BFGS: 270 13:57:08 -74.783860 0.0001 BFGS: 271 13:57:08 -74.783860 0.0001 BFGS: 272 13:57:09 -74.783860 0.0001 BFGS: 273 13:57:09 -74.783860 0.0001 BFGS: 274 13:57:09 -74.783860 0.0001 BFGS: 275 13:57:09 -74.783860 0.0001 BFGS: 276 13:57:10 -74.783860 0.0001 BFGS: 277 13:57:10 -74.783860 0.0001 BFGS: 278 13:57:10 -74.783860 0.0001 BFGS: 279 13:57:10 -74.783860 0.0001 BFGS: 280 13:57:10 -74.783860 0.0001 BFGS: 281 13:57:10 -74.783860 0.0001 BFGS: 282 13:57:10 -74.783860 0.0001 BFGS: 283 13:57:10 -74.783860 0.0001 BFGS: 284 13:57:11 -74.783860 0.0001 BFGS: 285 13:57:11 -74.783860 0.0001 BFGS: 286 13:57:11 -74.783860 0.0001 BFGS: 287 13:57:11 -74.783860 0.0001 BFGS: 288 13:57:12 -74.783860 0.0000 BFGS: 289 13:57:12 -74.783860 0.0000 BFGS: 290 13:57:12 -74.783860 0.0000 BFGS: 291 13:57:12 -74.783860 0.0000 BFGS: 292 13:57:12 -74.783860 0.0000 BFGS: 293 13:57:12 -74.783860 0.0000 BFGS: 294 13:57:12 -74.783860 0.0000 BFGS: 295 13:57:13 -74.783860 0.0000 BFGS: 296 13:57:13 -74.783860 0.0000 BFGS: 297 13:57:13 -74.783860 0.0000 BFGS: 298 13:57:13 -74.783860 0.0000 BFGS: 299 13:57:13 -74.783860 0.0000 BFGS: 300 13:57:13 -74.783860 0.0000 BFGS: 301 13:57:13 -74.783860 0.0000 BFGS: 302 13:57:13 -74.783860 0.0000 BFGS: 303 13:57:13 -74.783860 0.0000 BFGS: 304 13:57:13 -74.783860 0.0000 BFGS: 305 13:57:14 -74.783860 0.0000 BFGS: 306 13:57:14 -74.783860 0.0000 BFGS: 307 13:57:14 -74.783860 0.0000 BFGS: 308 13:57:14 -74.783860 0.0000 BFGS: 309 13:57:14 -74.783860 0.0000 BFGS: 310 13:57:14 -74.783860 0.0000 BFGS: 311 13:57:14 -74.783860 0.0000 BFGS: 312 13:57:14 -74.783860 0.0000 BFGS: 313 13:57:14 -74.783860 0.0000 BFGS: 314 13:57:14 -74.783860 0.0000 BFGS: 315 13:57:14 -74.783860 0.0000 BFGS: 316 13:57:14 -74.783860 0.0000 BFGS: 317 13:57:15 -74.783860 0.0000 BFGS: 318 13:57:15 -74.783860 0.0000 BFGS: 319 13:57:15 -74.783860 0.0000 BFGS: 320 13:57:15 -74.783860 0.0000 BFGS: 321 13:57:15 -74.783860 0.0000 BFGS: 322 13:57:15 -74.783860 0.0000 BFGS: 323 13:57:15 -74.783860 0.0000 BFGS: 324 13:57:15 -74.783860 0.0000 BFGS: 325 13:57:15 -74.783860 0.0000 BFGS: 326 13:57:15 -74.783860 0.0000 BFGS: 327 13:57:15 -74.783860 0.0000 BFGS: 328 13:57:15 -74.783860 0.0000 BFGS: 329 13:57:16 -74.783860 0.0000 BFGS: 330 13:57:16 -74.783860 0.0000 BFGS: 331 13:57:16 -74.783860 0.0000 BFGS: 332 13:57:16 -74.783860 0.0000 BFGS: 333 13:57:16 -74.783860 0.0000 BFGS: 334 13:57:16 -74.783860 0.0000 BFGS: 335 13:57:16 -74.783860 0.0000 BFGS: 336 13:57:16 -74.783860 0.0000 BFGS: 337 13:57:16 -74.783860 0.0000 Minimization converged after 337 steps. Maximum force component: 4.132848149169882e-09 eV/Angstrom Maximum stress component: 6.783236087825864e-12 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 = [[0.24974571 0.37842694 0.67482819] [0.75025429 0.62157306 0.32517181] [0.53819032 0.84417229 0.07806405] [0.46180968 0.15582771 0.92193595] [0.32739994 0.69648782 0.97539147] [0.67260006 0.30351218 0.02460853] [0.14035783 0.52624071 0.83893091] [0.85964217 0.47375929 0.16106909] [0.44592106 0.79255739 0.71684865] [0.55407894 0.20744261 0.28315135] [0.36214927 0.98269384 0.65157298] [0.63785073 0.01730616 0.34842702] [0.43328642 0.86263288 0.38237976] [0.56671358 0.13736712 0.61762024] [0.99435048 0.64273892 0.4067224 ] [0.00564952 0.35726108 0.5932776 ] [0.15700917 0.63484763 0.18256318] [0.84299083 0.36515237 0.81743682] [0.16817489 0.53418488 0.49063129] [0.83182511 0.46581512 0.50936871] [0.22721406 0.76896599 0.50887618] [0.77278594 0.23103401 0.49112382] [0.47557734 0.36968879 0.09802807] [0.52442266 0.63031121 0.90197193] [0.29455175 0.48349119 0.10045253] [0.70544825 0.51650881 0.89954747] [0.36157275 0.20737299 0.60720843] [0.63842725 0.79262701 0.39279157] [0.49732577 0.42685118 0.68481199] [0.50267423 0.57314882 0.31518801] [0.3517116 0.36847114 0.37440987] [0.6482884 0.63152886 0.62559013] [0.36367124 0.34589924 0.58662142] [0.63632876 0.65410076 0.41337858] [0.40763039 0.44865914 0.22209051] [0.59236961 0.55134086 0.77790949] [0.13796725 0.64749726 0.3967703 ] [0.86203275 0.35250274 0.6032297 ] [0.36644156 0.85089817 0.56570279] [0.63355844 0.14910183 0.43429721] [0.14005806 0.44691303 0.64835469] [0.85994194 0.55308697 0.35164531] [0.22890999 0.58507462 0.02760874] [0.77109001 0.41492538 0.97239126] [0.4603988 0.74238566 0.9165074 ] [0.5396012 0.25761434 0.0834926 ] [0.56247573 0.87974459 0.29917703] [0.43752427 0.12025541 0.70082297]] cellpar = Cell([[11.170866902817352, 0.1620432445386598, -0.06537851314009219], [-2.7349722328834964, 11.078000659051671, 0.012449417484143252], [-0.8324491722220143, -0.8526998441774256, 7.202570691844587]]) forces = [[-4.13284815e-09 1.43393115e-09 1.18441315e-09] [ 4.13284815e-09 -1.43393115e-09 -1.18441315e-09] [-8.68475056e-10 -1.60975468e-09 -3.59615130e-09] [ 8.68475056e-10 1.60975468e-09 3.59615130e-09] [ 2.91165111e-10 2.80402011e-10 -4.56023914e-10] [-2.91165111e-10 -2.80402011e-10 4.56023914e-10] [-6.06847592e-10 -2.57370258e-10 -6.39128117e-10] [ 6.06847592e-10 2.57370258e-10 6.39128117e-10] [-9.10217969e-10 7.78002117e-10 -1.66640583e-09] [ 9.10217969e-10 -7.78002117e-10 1.66640583e-09] [-1.55352401e-10 -1.00215214e-09 -3.76051009e-10] [ 1.55352401e-10 1.00215214e-09 3.76051009e-10] [-1.19975686e-09 -1.50750877e-10 -3.09781268e-10] [ 1.19975686e-09 1.50750877e-10 3.09781268e-10] [ 1.43043891e-09 4.22235613e-10 8.03892200e-13] [-1.43043891e-09 -4.22235613e-10 -8.03892200e-13] [ 1.58740571e-09 2.29641579e-11 -3.29751049e-09] [-1.58740571e-09 -2.29641579e-11 3.29751049e-09] [-3.87905208e-10 -8.00056915e-10 1.21032133e-09] [ 3.87905208e-10 8.00056915e-10 -1.21032133e-09] [ 6.03096903e-10 6.91372229e-10 1.48790394e-10] [-6.03096903e-10 -6.91372229e-10 -1.48790394e-10] [-1.21401116e-09 1.35176122e-09 1.07442162e-09] [ 1.21401116e-09 -1.35176122e-09 -1.07442162e-09] [-8.52243251e-10 8.57001370e-10 -9.09956758e-10] [ 8.52243251e-10 -8.57001370e-10 9.09956758e-10] [ 1.22733009e-10 5.12489791e-10 4.03077522e-10] [-1.22733009e-10 -5.12489791e-10 -4.03077522e-10] [-1.04850054e-10 3.69916650e-12 -1.10806730e-11] [ 1.04850054e-10 -3.69916650e-12 1.10806730e-11] [ 4.19244980e-10 9.94247460e-10 -5.59830832e-10] [-4.19244980e-10 -9.94247460e-10 5.59830832e-10] [ 1.72812456e-09 -1.34962292e-09 -1.40245641e-09] [-1.72812456e-09 1.34962292e-09 1.40245641e-09] [ 5.62037392e-10 -2.09724057e-09 -1.12334446e-10] [-5.62037392e-10 2.09724057e-09 1.12334446e-10] [-1.65730346e-09 -5.24213784e-10 1.42019213e-09] [ 1.65730346e-09 5.24213784e-10 -1.42019213e-09] [ 9.57736279e-10 2.24472776e-10 1.21727016e-09] [-9.57736279e-10 -2.24472776e-10 -1.21727016e-09] [ 3.74294052e-09 2.82645195e-10 -9.19455048e-10] [-3.74294052e-09 -2.82645195e-10 9.19455048e-10] [-4.59183394e-10 -1.87639816e-10 2.67953588e-09] [ 4.59183394e-10 1.87639816e-10 -2.67953588e-09] [ 2.56323577e-10 1.44373611e-09 3.30388277e-09] [-2.56323577e-10 -1.44373611e-09 -3.30388277e-09] [ 8.54298805e-10 4.22129219e-10 2.37315421e-09] [-8.54298805e-10 -4.22129219e-10 -2.37315421e-09]] stress = [ 1.04948007e-13 4.50430663e-12 -6.78323609e-12 5.35418106e-14 -9.40195595e-13 -4.38813704e-12] energy per atom = -1.5579970803987198 =============================================== ==== 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 13:57:21 -51.610380 4.5754 BFGS: 1 13:57:21 -54.321083 3.5435 BFGS: 2 13:57:21 -56.574648 2.6500 BFGS: 3 13:57:21 -58.252891 1.9280 BFGS: 4 13:57:22 -59.344145 1.4524 BFGS: 5 13:57:22 -59.996926 1.2696 BFGS: 6 13:57:22 -60.457987 1.2708 BFGS: 7 13:57:22 -60.891929 1.3237 BFGS: 8 13:57:22 -61.340314 1.6179 BFGS: 9 13:57:22 -61.800311 1.7948 BFGS: 10 13:57:22 -62.259956 1.8175 BFGS: 11 13:57:22 -62.708589 1.7161 BFGS: 12 13:57:23 -63.148786 1.4715 BFGS: 13 13:57:23 -63.608255 1.0643 BFGS: 14 13:57:23 -64.160400 0.9403 BFGS: 15 13:57:23 -64.652338 0.7280 BFGS: 16 13:57:23 -64.956141 0.5646 BFGS: 17 13:57:23 -65.063169 0.4683 BFGS: 18 13:57:23 -65.130211 0.2542 BFGS: 19 13:57:23 -65.169364 0.1389 BFGS: 20 13:57:23 -65.180916 0.1031 BFGS: 21 13:57:23 -65.186726 0.0875 BFGS: 22 13:57:23 -65.191661 0.0641 BFGS: 23 13:57:23 -65.194760 0.0519 BFGS: 24 13:57:23 -65.196622 0.0448 BFGS: 25 13:57:24 -65.197913 0.0440 BFGS: 26 13:57:24 -65.198910 0.0285 BFGS: 27 13:57:24 -65.199418 0.0237 BFGS: 28 13:57:24 -65.199578 0.0225 BFGS: 29 13:57:24 -65.199658 0.0212 BFGS: 30 13:57:24 -65.199756 0.0195 BFGS: 31 13:57:24 -65.199859 0.0181 BFGS: 32 13:57:24 -65.199956 0.0176 BFGS: 33 13:57:24 -65.200068 0.0179 BFGS: 34 13:57:25 -65.200249 0.0191 BFGS: 35 13:57:25 -65.200544 0.0215 BFGS: 36 13:57:25 -65.200899 0.0244 BFGS: 37 13:57:26 -65.201167 0.0260 BFGS: 38 13:57:26 -65.201337 0.0261 BFGS: 39 13:57:26 -65.201525 0.0256 BFGS: 40 13:57:26 -65.201873 0.0245 BFGS: 41 13:57:26 -65.202471 0.0334 BFGS: 42 13:57:26 -65.203301 0.0439 BFGS: 43 13:57:26 -65.204228 0.0494 BFGS: 44 13:57:27 -65.205210 0.0467 BFGS: 45 13:57:27 -65.206319 0.0471 BFGS: 46 13:57:27 -65.207503 0.0552 BFGS: 47 13:57:27 -65.208706 0.0572 BFGS: 48 13:57:27 -65.209871 0.0552 BFGS: 49 13:57:27 -65.210971 0.0511 BFGS: 50 13:57:27 -65.212009 0.0545 BFGS: 51 13:57:28 -65.213010 0.0614 BFGS: 52 13:57:28 -65.214000 0.0674 BFGS: 53 13:57:28 -65.215022 0.0726 BFGS: 54 13:57:28 -65.216091 0.0769 BFGS: 55 13:57:28 -65.217226 0.0804 BFGS: 56 13:57:28 -65.218444 0.0831 BFGS: 57 13:57:29 -65.219766 0.0849 BFGS: 58 13:57:29 -65.221214 0.0858 BFGS: 59 13:57:29 -65.222814 0.0859 BFGS: 60 13:57:29 -65.224600 0.0849 BFGS: 61 13:57:29 -65.226614 0.0828 BFGS: 62 13:57:29 -65.228906 0.0791 BFGS: 63 13:57:29 -65.231537 0.0815 BFGS: 64 13:57:29 -65.234592 0.0837 BFGS: 65 13:57:30 -65.238149 0.0849 BFGS: 66 13:57:30 -65.242305 0.0843 BFGS: 67 13:57:30 -65.247009 0.0836 BFGS: 68 13:57:30 -65.252444 0.0795 BFGS: 69 13:57:30 -65.256107 0.0850 BFGS: 70 13:57:30 -65.262261 0.1157 BFGS: 71 13:57:30 -65.267096 0.1288 BFGS: 72 13:57:31 -65.272640 0.1206 BFGS: 73 13:57:31 -65.279848 0.0932 BFGS: 74 13:57:31 -65.286443 0.0784 BFGS: 75 13:57:31 -65.292716 0.0775 BFGS: 76 13:57:31 -65.298971 0.0747 BFGS: 77 13:57:32 -65.303446 0.0650 BFGS: 78 13:57:32 -65.304716 0.0607 BFGS: 79 13:57:32 -65.307657 0.0498 BFGS: 80 13:57:32 -65.309606 0.0479 BFGS: 81 13:57:32 -65.311388 0.0364 BFGS: 82 13:57:32 -65.312074 0.0300 BFGS: 83 13:57:32 -65.312449 0.0284 BFGS: 84 13:57:33 -65.312817 0.0251 BFGS: 85 13:57:33 -65.313465 0.0262 BFGS: 86 13:57:34 -65.314021 0.0327 BFGS: 87 13:57:34 -65.314528 0.0302 BFGS: 88 13:57:34 -65.315021 0.0289 BFGS: 89 13:57:34 -65.315599 0.0268 BFGS: 90 13:57:34 -65.316159 0.0405 BFGS: 91 13:57:34 -65.316606 0.0436 BFGS: 92 13:57:35 -65.316952 0.0320 BFGS: 93 13:57:35 -65.317255 0.0264 BFGS: 94 13:57:35 -65.317510 0.0181 BFGS: 95 13:57:36 -65.317700 0.0206 BFGS: 96 13:57:36 -65.317846 0.0210 BFGS: 97 13:57:36 -65.317979 0.0155 BFGS: 98 13:57:36 -65.318093 0.0133 BFGS: 99 13:57:36 -65.318182 0.0116 BFGS: 100 13:57:37 -65.318260 0.0130 BFGS: 101 13:57:37 -65.318356 0.0137 BFGS: 102 13:57:37 -65.318490 0.0147 BFGS: 103 13:57:37 -65.318656 0.0182 BFGS: 104 13:57:37 -65.318821 0.0203 BFGS: 105 13:57:37 -65.318955 0.0169 BFGS: 106 13:57:38 -65.319061 0.0157 BFGS: 107 13:57:38 -65.319150 0.0159 BFGS: 108 13:57:38 -65.319228 0.0144 BFGS: 109 13:57:38 -65.319289 0.0094 BFGS: 110 13:57:38 -65.319332 0.0087 BFGS: 111 13:57:38 -65.319362 0.0080 BFGS: 112 13:57:38 -65.319386 0.0068 BFGS: 113 13:57:38 -65.319407 0.0061 BFGS: 114 13:57:38 -65.319428 0.0056 BFGS: 115 13:57:39 -65.319449 0.0060 BFGS: 116 13:57:39 -65.319472 0.0072 BFGS: 117 13:57:39 -65.319499 0.0069 BFGS: 118 13:57:39 -65.319528 0.0071 BFGS: 119 13:57:39 -65.319551 0.0055 BFGS: 120 13:57:39 -65.319568 0.0053 BFGS: 121 13:57:39 -65.319583 0.0056 BFGS: 122 13:57:39 -65.319600 0.0053 BFGS: 123 13:57:40 -65.319618 0.0053 BFGS: 124 13:57:40 -65.319634 0.0057 BFGS: 125 13:57:40 -65.319647 0.0049 BFGS: 126 13:57:40 -65.319658 0.0041 BFGS: 127 13:57:40 -65.319671 0.0046 BFGS: 128 13:57:40 -65.319683 0.0044 BFGS: 129 13:57:40 -65.319694 0.0041 BFGS: 130 13:57:40 -65.319703 0.0038 BFGS: 131 13:57:41 -65.319712 0.0042 BFGS: 132 13:57:41 -65.319724 0.0050 BFGS: 133 13:57:41 -65.319738 0.0059 BFGS: 134 13:57:41 -65.319753 0.0059 BFGS: 135 13:57:41 -65.319767 0.0052 BFGS: 136 13:57:41 -65.319782 0.0070 BFGS: 137 13:57:41 -65.319798 0.0075 BFGS: 138 13:57:42 -65.319816 0.0062 BFGS: 139 13:57:42 -65.319838 0.0057 BFGS: 140 13:57:42 -65.319860 0.0066 BFGS: 141 13:57:42 -65.319882 0.0070 BFGS: 142 13:57:42 -65.319906 0.0082 BFGS: 143 13:57:42 -65.319935 0.0080 BFGS: 144 13:57:42 -65.319970 0.0073 BFGS: 145 13:57:42 -65.320007 0.0075 BFGS: 146 13:57:43 -65.320038 0.0061 BFGS: 147 13:57:43 -65.320061 0.0047 BFGS: 148 13:57:43 -65.320075 0.0041 BFGS: 149 13:57:43 -65.320084 0.0048 BFGS: 150 13:57:43 -65.320092 0.0052 BFGS: 151 13:57:43 -65.320101 0.0052 BFGS: 152 13:57:43 -65.320110 0.0047 BFGS: 153 13:57:43 -65.320117 0.0042 BFGS: 154 13:57:43 -65.320123 0.0041 BFGS: 155 13:57:44 -65.320129 0.0044 BFGS: 156 13:57:44 -65.320137 0.0047 BFGS: 157 13:57:44 -65.320147 0.0051 BFGS: 158 13:57:44 -65.320157 0.0052 BFGS: 159 13:57:44 -65.320168 0.0051 BFGS: 160 13:57:44 -65.320179 0.0049 BFGS: 161 13:57:45 -65.320191 0.0045 BFGS: 162 13:57:45 -65.320203 0.0045 BFGS: 163 13:57:45 -65.320215 0.0055 BFGS: 164 13:57:45 -65.320227 0.0060 BFGS: 165 13:57:45 -65.320243 0.0057 BFGS: 166 13:57:45 -65.320262 0.0064 BFGS: 167 13:57:46 -65.320279 0.0067 BFGS: 168 13:57:46 -65.320292 0.0051 BFGS: 169 13:57:46 -65.320304 0.0047 BFGS: 170 13:57:47 -65.320317 0.0055 BFGS: 171 13:57:47 -65.320332 0.0069 BFGS: 172 13:57:47 -65.320345 0.0063 BFGS: 173 13:57:47 -65.320357 0.0055 BFGS: 174 13:57:47 -65.320372 0.0060 BFGS: 175 13:57:47 -65.320393 0.0091 BFGS: 176 13:57:47 -65.320419 0.0103 BFGS: 177 13:57:47 -65.320442 0.0073 BFGS: 178 13:57:47 -65.320458 0.0065 BFGS: 179 13:57:48 -65.320471 0.0056 BFGS: 180 13:57:48 -65.320485 0.0069 BFGS: 181 13:57:48 -65.320497 0.0063 BFGS: 182 13:57:48 -65.320506 0.0040 BFGS: 183 13:57:49 -65.320514 0.0040 BFGS: 184 13:57:49 -65.320523 0.0049 BFGS: 185 13:57:49 -65.320533 0.0067 BFGS: 186 13:57:49 -65.320542 0.0054 BFGS: 187 13:57:49 -65.320547 0.0028 BFGS: 188 13:57:49 -65.320549 0.0028 BFGS: 189 13:57:50 -65.320551 0.0028 BFGS: 190 13:57:50 -65.320553 0.0028 BFGS: 191 13:57:50 -65.320555 0.0027 BFGS: 192 13:57:50 -65.320559 0.0030 BFGS: 193 13:57:50 -65.320563 0.0034 BFGS: 194 13:57:50 -65.320569 0.0041 BFGS: 195 13:57:50 -65.320574 0.0034 BFGS: 196 13:57:51 -65.320581 0.0035 BFGS: 197 13:57:51 -65.320588 0.0042 BFGS: 198 13:57:51 -65.320596 0.0052 BFGS: 199 13:57:51 -65.320604 0.0045 BFGS: 200 13:57:51 -65.320610 0.0038 BFGS: 201 13:57:51 -65.320614 0.0039 BFGS: 202 13:57:51 -65.320619 0.0044 BFGS: 203 13:57:51 -65.320628 0.0061 BFGS: 204 13:57:51 -65.320641 0.0070 BFGS: 205 13:57:51 -65.320661 0.0106 BFGS: 206 13:57:52 -65.320690 0.0131 BFGS: 207 13:57:52 -65.320728 0.0133 BFGS: 208 13:57:52 -65.320780 0.0136 BFGS: 209 13:57:52 -65.320840 0.0125 BFGS: 210 13:57:52 -65.320895 0.0095 BFGS: 211 13:57:52 -65.320934 0.0096 BFGS: 212 13:57:52 -65.320963 0.0084 BFGS: 213 13:57:52 -65.320992 0.0087 BFGS: 214 13:57:53 -65.321018 0.0068 BFGS: 215 13:57:53 -65.321037 0.0058 BFGS: 216 13:57:53 -65.321049 0.0049 BFGS: 217 13:57:53 -65.321059 0.0054 BFGS: 218 13:57:53 -65.321070 0.0053 BFGS: 219 13:57:53 -65.321082 0.0058 BFGS: 220 13:57:54 -65.321096 0.0076 BFGS: 221 13:57:54 -65.321112 0.0072 BFGS: 222 13:57:54 -65.321130 0.0064 BFGS: 223 13:57:54 -65.321149 0.0063 BFGS: 224 13:57:54 -65.321166 0.0073 BFGS: 225 13:57:55 -65.321182 0.0073 BFGS: 226 13:57:55 -65.321201 0.0073 BFGS: 227 13:57:55 -65.321225 0.0069 BFGS: 228 13:57:55 -65.321255 0.0093 BFGS: 229 13:57:55 -65.321286 0.0095 BFGS: 230 13:57:55 -65.321317 0.0071 BFGS: 231 13:57:56 -65.321347 0.0073 BFGS: 232 13:57:56 -65.321374 0.0066 BFGS: 233 13:57:56 -65.321397 0.0075 BFGS: 234 13:57:56 -65.321422 0.0081 BFGS: 235 13:57:56 -65.321456 0.0093 BFGS: 236 13:57:56 -65.321507 0.0097 BFGS: 237 13:57:56 -65.321560 0.0072 BFGS: 238 13:57:57 -65.321596 0.0066 BFGS: 239 13:57:57 -65.321617 0.0059 BFGS: 240 13:57:57 -65.321635 0.0052 BFGS: 241 13:57:57 -65.321658 0.0051 BFGS: 242 13:57:58 -65.321677 0.0034 BFGS: 243 13:57:58 -65.321686 0.0031 BFGS: 244 13:57:58 -65.321691 0.0028 BFGS: 245 13:57:59 -65.321696 0.0029 BFGS: 246 13:57:59 -65.321703 0.0028 BFGS: 247 13:57:59 -65.321711 0.0031 BFGS: 248 13:57:59 -65.321718 0.0039 BFGS: 249 13:58:00 -65.321724 0.0037 BFGS: 250 13:58:00 -65.321731 0.0029 BFGS: 251 13:58:00 -65.321735 0.0027 BFGS: 252 13:58:00 -65.321738 0.0029 BFGS: 253 13:58:01 -65.321740 0.0027 BFGS: 254 13:58:01 -65.321742 0.0024 BFGS: 255 13:58:01 -65.321747 0.0024 BFGS: 256 13:58:01 -65.321755 0.0030 BFGS: 257 13:58:02 -65.321763 0.0040 BFGS: 258 13:58:02 -65.321770 0.0040 BFGS: 259 13:58:02 -65.321776 0.0038 BFGS: 260 13:58:02 -65.321783 0.0039 BFGS: 261 13:58:02 -65.321790 0.0036 BFGS: 262 13:58:03 -65.321797 0.0034 BFGS: 263 13:58:03 -65.321803 0.0040 BFGS: 264 13:58:03 -65.321811 0.0037 BFGS: 265 13:58:04 -65.321822 0.0038 BFGS: 266 13:58:04 -65.321833 0.0047 BFGS: 267 13:58:04 -65.321842 0.0044 BFGS: 268 13:58:04 -65.321847 0.0030 BFGS: 269 13:58:04 -65.321851 0.0027 BFGS: 270 13:58:04 -65.321854 0.0021 BFGS: 271 13:58:05 -65.321857 0.0020 BFGS: 272 13:58:05 -65.321858 0.0018 BFGS: 273 13:58:05 -65.321859 0.0017 BFGS: 274 13:58:05 -65.321861 0.0017 BFGS: 275 13:58:05 -65.321863 0.0021 BFGS: 276 13:58:06 -65.321864 0.0019 BFGS: 277 13:58:06 -65.321866 0.0015 BFGS: 278 13:58:06 -65.321867 0.0016 BFGS: 279 13:58:06 -65.321868 0.0017 BFGS: 280 13:58:06 -65.321869 0.0018 BFGS: 281 13:58:06 -65.321871 0.0021 BFGS: 282 13:58:06 -65.321874 0.0027 BFGS: 283 13:58:07 -65.321878 0.0033 BFGS: 284 13:58:07 -65.321886 0.0046 BFGS: 285 13:58:07 -65.321895 0.0052 BFGS: 286 13:58:07 -65.321905 0.0049 BFGS: 287 13:58:07 -65.321917 0.0054 BFGS: 288 13:58:08 -65.321933 0.0061 BFGS: 289 13:58:08 -65.321953 0.0080 BFGS: 290 13:58:08 -65.321974 0.0069 BFGS: 291 13:58:08 -65.321987 0.0057 BFGS: 292 13:58:08 -65.321994 0.0037 BFGS: 293 13:58:08 -65.321999 0.0034 BFGS: 294 13:58:09 -65.322003 0.0030 BFGS: 295 13:58:09 -65.322005 0.0019 BFGS: 296 13:58:09 -65.322006 0.0020 BFGS: 297 13:58:10 -65.322007 0.0017 BFGS: 298 13:58:10 -65.322009 0.0025 BFGS: 299 13:58:10 -65.322011 0.0022 BFGS: 300 13:58:10 -65.322012 0.0021 BFGS: 301 13:58:10 -65.322014 0.0018 BFGS: 302 13:58:11 -65.322015 0.0016 BFGS: 303 13:58:11 -65.322016 0.0015 BFGS: 304 13:58:11 -65.322016 0.0009 BFGS: 305 13:58:11 -65.322017 0.0009 BFGS: 306 13:58:12 -65.322017 0.0012 BFGS: 307 13:58:12 -65.322017 0.0017 BFGS: 308 13:58:12 -65.322018 0.0018 BFGS: 309 13:58:12 -65.322019 0.0014 BFGS: 310 13:58:12 -65.322021 0.0016 BFGS: 311 13:58:12 -65.322022 0.0017 BFGS: 312 13:58:12 -65.322023 0.0020 BFGS: 313 13:58:13 -65.322026 0.0024 BFGS: 314 13:58:13 -65.322028 0.0026 BFGS: 315 13:58:13 -65.322032 0.0032 BFGS: 316 13:58:13 -65.322035 0.0033 BFGS: 317 13:58:13 -65.322040 0.0033 BFGS: 318 13:58:13 -65.322046 0.0032 BFGS: 319 13:58:13 -65.322053 0.0037 BFGS: 320 13:58:14 -65.322062 0.0050 BFGS: 321 13:58:14 -65.322073 0.0057 BFGS: 322 13:58:14 -65.322091 0.0067 BFGS: 323 13:58:14 -65.322114 0.0069 BFGS: 324 13:58:14 -65.322142 0.0071 BFGS: 325 13:58:14 -65.322169 0.0093 BFGS: 326 13:58:14 -65.322201 0.0099 BFGS: 327 13:58:14 -65.322249 0.0095 BFGS: 328 13:58:15 -65.322299 0.0094 BFGS: 329 13:58:15 -65.322349 0.0105 BFGS: 330 13:58:15 -65.322397 0.0116 BFGS: 331 13:58:15 -65.322444 0.0122 BFGS: 332 13:58:15 -65.322490 0.0124 BFGS: 333 13:58:15 -65.322535 0.0123 BFGS: 334 13:58:15 -65.322580 0.0119 BFGS: 335 13:58:15 -65.322624 0.0114 BFGS: 336 13:58:15 -65.322670 0.0112 BFGS: 337 13:58:15 -65.322713 0.0112 BFGS: 338 13:58:15 -65.322759 0.0109 BFGS: 339 13:58:16 -65.322811 0.0103 BFGS: 340 13:58:16 -65.322867 0.0095 BFGS: 341 13:58:16 -65.322928 0.0087 BFGS: 342 13:58:16 -65.322998 0.0079 BFGS: 343 13:58:16 -65.323077 0.0070 BFGS: 344 13:58:16 -65.323147 0.0063 BFGS: 345 13:58:16 -65.323215 0.0055 BFGS: 346 13:58:16 -65.323274 0.0048 BFGS: 347 13:58:16 -65.323327 0.0041 BFGS: 348 13:58:16 -65.323374 0.0035 BFGS: 349 13:58:16 -65.323414 0.0028 BFGS: 350 13:58:17 -65.323446 0.0022 BFGS: 351 13:58:17 -65.323481 0.0016 BFGS: 352 13:58:17 -65.323532 0.0013 BFGS: 353 13:58:17 -65.323600 0.0011 BFGS: 354 13:58:17 -65.323683 0.0009 BFGS: 355 13:58:17 -65.323781 0.0010 BFGS: 356 13:58:17 -65.323886 0.0014 BFGS: 357 13:58:17 -65.324001 0.0019 BFGS: 358 13:58:18 -65.324124 0.0022 BFGS: 359 13:58:18 -65.324255 0.0026 BFGS: 360 13:58:18 -65.324395 0.0028 BFGS: 361 13:58:18 -65.324542 0.0030 BFGS: 362 13:58:18 -65.324698 0.0032 BFGS: 363 13:58:18 -65.324862 0.0033 BFGS: 364 13:58:18 -65.325034 0.0034 BFGS: 365 13:58:18 -65.325214 0.0034 BFGS: 366 13:58:18 -65.325398 0.0032 BFGS: 367 13:58:19 -65.325584 0.0031 BFGS: 368 13:58:19 -65.325771 0.0031 BFGS: 369 13:58:19 -65.325960 0.0031 BFGS: 370 13:58:19 -65.326150 0.0031 BFGS: 371 13:58:19 -65.326343 0.0032 BFGS: 372 13:58:19 -65.326536 0.0030 BFGS: 373 13:58:19 -65.326685 0.0031 BFGS: 374 13:58:19 -65.326902 0.0033 BFGS: 375 13:58:19 -65.327128 0.0034 BFGS: 376 13:58:19 -65.327364 0.0036 BFGS: 377 13:58:19 -65.327609 0.0037 BFGS: 378 13:58:20 -65.327859 0.0038 BFGS: 379 13:58:20 -65.328102 0.0039 BFGS: 380 13:58:20 -65.328340 0.0039 BFGS: 381 13:58:20 -65.328571 0.0040 BFGS: 382 13:58:20 -65.328797 0.0040 BFGS: 383 13:58:20 -65.329019 0.0041 BFGS: 384 13:58:21 -65.329236 0.0041 BFGS: 385 13:58:21 -65.329449 0.0042 BFGS: 386 13:58:21 -65.329656 0.0043 BFGS: 387 13:58:21 -65.329859 0.0043 BFGS: 388 13:58:22 -65.330057 0.0044 BFGS: 389 13:58:22 -65.330252 0.0044 BFGS: 390 13:58:22 -65.330440 0.0045 BFGS: 391 13:58:23 -65.330623 0.0046 BFGS: 392 13:58:23 -65.330798 0.0046 BFGS: 393 13:58:23 -65.330965 0.0047 BFGS: 394 13:58:23 -65.331124 0.0047 BFGS: 395 13:58:23 -65.331274 0.0048 BFGS: 396 13:58:23 -65.331413 0.0047 BFGS: 397 13:58:23 -65.331541 0.0047 BFGS: 398 13:58:23 -65.331656 0.0046 BFGS: 399 13:58:24 -65.331759 0.0045 BFGS: 400 13:58:24 -65.331851 0.0043 BFGS: 401 13:58:24 -65.331930 0.0042 BFGS: 402 13:58:24 -65.331999 0.0040 BFGS: 403 13:58:24 -65.332056 0.0038 BFGS: 404 13:58:24 -65.332102 0.0036 BFGS: 405 13:58:24 -65.332135 0.0033 BFGS: 406 13:58:24 -65.332158 0.0032 BFGS: 407 13:58:24 -65.332178 0.0029 BFGS: 408 13:58:25 -65.332198 0.0027 BFGS: 409 13:58:25 -65.332218 0.0025 BFGS: 410 13:58:25 -65.332238 0.0025 BFGS: 411 13:58:25 -65.332258 0.0025 BFGS: 412 13:58:25 -65.332279 0.0025 BFGS: 413 13:58:25 -65.332301 0.0025 BFGS: 414 13:58:25 -65.332323 0.0026 BFGS: 415 13:58:25 -65.332343 0.0034 BFGS: 416 13:58:25 -65.332369 0.0033 BFGS: 417 13:58:26 -65.332395 0.0033 BFGS: 418 13:58:26 -65.332422 0.0032 BFGS: 419 13:58:26 -65.332449 0.0032 BFGS: 420 13:58:26 -65.332478 0.0031 BFGS: 421 13:58:26 -65.332506 0.0028 BFGS: 422 13:58:26 -65.332537 0.0028 BFGS: 423 13:58:26 -65.332566 0.0027 BFGS: 424 13:58:26 -65.332597 0.0027 BFGS: 425 13:58:26 -65.332633 0.0027 BFGS: 426 13:58:26 -65.332674 0.0026 BFGS: 427 13:58:26 -65.332715 0.0025 BFGS: 428 13:58:26 -65.332766 0.0024 BFGS: 429 13:58:26 -65.332840 0.0024 BFGS: 430 13:58:26 -65.332866 0.0022 BFGS: 431 13:58:26 -65.332872 0.0019 BFGS: 432 13:58:27 -65.332876 0.0020 BFGS: 433 13:58:27 -65.332878 0.0019 BFGS: 434 13:58:27 -65.332880 0.0017 BFGS: 435 13:58:27 -65.332884 0.0017 BFGS: 436 13:58:27 -65.332888 0.0021 BFGS: 437 13:58:27 -65.332894 0.0027 BFGS: 438 13:58:27 -65.332901 0.0031 BFGS: 439 13:58:27 -65.332911 0.0040 BFGS: 440 13:58:27 -65.332923 0.0049 BFGS: 441 13:58:27 -65.332938 0.0057 BFGS: 442 13:58:28 -65.332956 0.0053 BFGS: 443 13:58:28 -65.332979 0.0065 BFGS: 444 13:58:28 -65.333009 0.0079 BFGS: 445 13:58:28 -65.333048 0.0081 BFGS: 446 13:58:28 -65.333096 0.0078 BFGS: 447 13:58:28 -65.333153 0.0084 BFGS: 448 13:58:29 -65.333221 0.0080 BFGS: 449 13:58:29 -65.333301 0.0115 BFGS: 450 13:58:29 -65.333375 0.0115 BFGS: 451 13:58:29 -65.333465 0.0083 BFGS: 452 13:58:30 -65.333515 0.0064 BFGS: 453 13:58:30 -65.333557 0.0053 BFGS: 454 13:58:30 -65.333578 0.0037 BFGS: 455 13:58:30 -65.333591 0.0028 BFGS: 456 13:58:30 -65.333598 0.0020 BFGS: 457 13:58:30 -65.333600 0.0013 BFGS: 458 13:58:31 -65.333602 0.0008 BFGS: 459 13:58:31 -65.333602 0.0004 BFGS: 460 13:58:31 -65.333602 0.0002 BFGS: 461 13:58:31 -65.333602 0.0001 BFGS: 462 13:58:31 -65.333602 0.0001 BFGS: 463 13:58:31 -65.333602 0.0000 BFGS: 464 13:58:31 -65.333602 0.0000 BFGS: 465 13:58:31 -65.333602 0.0000 BFGS: 466 13:58:32 -65.333602 0.0000 BFGS: 467 13:58:32 -65.333602 0.0000 BFGS: 468 13:58:32 -65.333602 0.0000 BFGS: 469 13:58:32 -65.333602 0.0000 BFGS: 470 13:58:32 -65.333602 0.0000 BFGS: 471 13:58:33 -65.333602 0.0000 BFGS: 472 13:58:33 -65.333602 0.0000 BFGS: 473 13:58:33 -65.333602 0.0000 BFGS: 474 13:58:33 -65.333602 0.0000 BFGS: 475 13:58:33 -65.333602 0.0000 BFGS: 476 13:58:33 -65.333602 0.0000 BFGS: 477 13:58:33 -65.333602 0.0000 BFGS: 478 13:58:33 -65.333602 0.0000 BFGS: 479 13:58:34 -65.333602 0.0000 BFGS: 480 13:58:34 -65.333602 0.0000 BFGS: 481 13:58:34 -65.333602 0.0000 Minimization converged after 481 steps. Maximum force component: 1.0681192657694824e-08 eV/Angstrom Maximum stress component: 1.1285850034465497e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.69555316 0.63048015 0.26334799] [0.30444684 0.36951985 0.73665201] [0.50672821 0.61570265 0.52614755] [0.49327179 0.38429735 0.47385245] [0.68932461 0.73006566 0.5241605 ] [0.31067539 0.26993434 0.4758395 ] [0.53535283 0.75262347 0.3535196 ] [0.46464717 0.24737653 0.6464804 ] [0.78391048 0.39573176 0.56484249] [0.21608952 0.60426824 0.43515751] [0.86156601 0.49204431 0.16557756] [0.13843399 0.50795569 0.83442244] [0.69159166 0.55781707 0.65637453] [0.30840834 0.44218293 0.34362547] [0.81410968 0.60386659 0.43102595] [0.18589032 0.39613341 0.56897405] [0.83251648 0.67865504 0.71394141] [0.16748352 0.32134496 0.28605859] [0.03052194 0.36859475 0.11439156] [0.96947806 0.63140525 0.88560844] [0.62563544 0.36962774 0.73415911] [0.37436456 0.63037226 0.26584089] [0.65797655 0.26999936 0.47331294] [0.34202345 0.73000064 0.52668706] [0.71504167 0.44214714 0.34157209] [0.28495833 0.55785286 0.65842791] [0.01497089 0.50109919 0.33594679] [0.98502911 0.49890081 0.66405321] [0.79398355 0.50742551 0.82924012] [0.20601645 0.49257449 0.17075988] [0.84855308 0.32076289 0.27997784] [0.15144692 0.67923711 0.72002216] [0.75213204 0.346326 0.40846024] [0.24786796 0.653674 0.59153976] [0.57795727 0.28657669 0.61979842] [0.42204273 0.71342331 0.38020158] [0.75790157 0.65346467 0.58787889] [0.24209843 0.34653533 0.41212111] [0.77296839 0.54530677 0.28526589] [0.22703161 0.45469323 0.71473411] [0.86764762 0.6083108 0.8232906 ] [0.13235238 0.3916892 0.1767094 ] [0.91787496 0.39074701 0.16942419] [0.08212504 0.60925299 0.83057581] [0.63726414 0.71373202 0.37842626] [0.36273586 0.28626798 0.62157374] [0.72151541 0.45432037 0.71149948] [0.27848459 0.54567963 0.28850052]] cellpar = Cell([[13.410948660529108, -0.09210105754685574, 1.1644359198033039], [-0.9764181838474895, 13.060481696435279, -0.0715747146057741], [0.6576703108080412, -1.0140835598909328, 9.07066333214319]]) forces = [[-3.34765120e-10 1.67146743e-09 -7.16331221e-09] [ 3.34765120e-10 -1.67146743e-09 7.16331221e-09] [-1.42467974e-10 4.88849579e-11 3.88796349e-10] [ 1.42467974e-10 -4.88849579e-11 -3.88796349e-10] [ 1.76703333e-09 -1.03299107e-09 5.15281606e-09] [-1.76703333e-09 1.03299107e-09 -5.15281606e-09] [ 3.10020182e-10 -6.39731453e-10 -1.55552962e-10] [-3.10020182e-10 6.39731453e-10 1.55552962e-10] [ 5.29103115e-09 1.12437742e-10 -2.56310987e-09] [-5.29103115e-09 -1.12437742e-10 2.56310987e-09] [ 6.64890719e-10 1.78148940e-09 -5.13866279e-09] [-6.64890719e-10 -1.78148940e-09 5.13866279e-09] [-2.14020432e-09 -1.29225196e-09 -4.94036623e-10] [ 2.14020432e-09 1.29225196e-09 4.94036623e-10] [-6.06082309e-09 6.63986053e-10 2.64755810e-09] [ 6.06082309e-09 -6.63986053e-10 -2.64755810e-09] [ 8.64939015e-10 -1.78426019e-09 3.62423766e-09] [-8.64939015e-10 1.78426019e-09 -3.62423766e-09] [ 7.45029538e-10 -9.98678895e-10 -1.82358148e-09] [-7.45029538e-10 9.98678895e-10 1.82358148e-09] [ 1.96298641e-09 1.53599260e-09 -5.43532271e-09] [-1.96298641e-09 -1.53599260e-09 5.43532271e-09] [-1.13336300e-09 5.91697288e-10 4.75979884e-09] [ 1.13336300e-09 -5.91697288e-10 -4.75979884e-09] [ 4.19830423e-09 2.39765723e-10 -1.92748889e-09] [-4.19830423e-09 -2.39765723e-10 1.92748889e-09] [-3.18766905e-10 9.59654984e-10 2.87678933e-09] [ 3.18766905e-10 -9.59654984e-10 -2.87678933e-09] [-3.01027751e-10 1.56872426e-09 -2.57628784e-09] [ 3.01027751e-10 -1.56872426e-09 2.57628784e-09] [-1.07496755e-09 -2.32211679e-09 3.52232717e-09] [ 1.07496755e-09 2.32211679e-09 -3.52232717e-09] [-5.56161788e-09 -1.59703749e-09 -2.91909785e-09] [ 5.56161788e-09 1.59703749e-09 2.91909785e-09] [ 2.51487338e-09 -1.28057724e-09 -3.08354504e-09] [-2.51487338e-09 1.28057724e-09 3.08354504e-09] [ 4.72598763e-09 2.21291329e-09 -8.29622046e-09] [-4.72598763e-09 -2.21291329e-09 8.29622046e-09] [-1.14221535e-09 -1.97560232e-09 1.06811927e-08] [ 1.14221535e-09 1.97560232e-09 -1.06811927e-08] [-1.30961982e-09 1.48711661e-09 2.35305003e-10] [ 1.30961982e-09 -1.48711661e-09 -2.35305003e-10] [-4.24638556e-10 2.26569865e-09 -7.35470025e-10] [ 4.24638556e-10 -2.26569865e-09 7.35470025e-10] [ 2.20929796e-09 -5.94724501e-10 -2.32438338e-09] [-2.20929796e-09 5.94724501e-10 2.32438338e-09] [-3.50251899e-09 -1.65605642e-09 9.75988828e-09] [ 3.50251899e-09 1.65605642e-09 -9.75988828e-09]] stress = [-1.12858500e-11 -4.89417018e-12 -1.05725817e-11 -3.08139404e-12 -5.22247559e-12 -1.02222974e-11] energy per atom = -1.361116708846278 =============================================== ==== 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 13:58:38 -74.191641 0.9943 BFGS: 1 13:58:38 -74.269679 0.8210 BFGS: 2 13:58:38 -74.404609 0.2460 BFGS: 3 13:58:39 -74.418149 0.3201 BFGS: 4 13:58:39 -74.447440 0.3563 BFGS: 5 13:58:39 -74.478498 0.2529 BFGS: 6 13:58:39 -74.501598 0.2023 BFGS: 7 13:58:39 -74.515769 0.2068 BFGS: 8 13:58:39 -74.528863 0.2087 BFGS: 9 13:58:39 -74.544550 0.2239 BFGS: 10 13:58:39 -74.559290 0.1626 BFGS: 11 13:58:39 -74.570020 0.1821 BFGS: 12 13:58:40 -74.580268 0.1955 BFGS: 13 13:58:40 -74.591747 0.1784 BFGS: 14 13:58:40 -74.602876 0.1561 BFGS: 15 13:58:40 -74.613062 0.1540 BFGS: 16 13:58:40 -74.622830 0.1641 BFGS: 17 13:58:40 -74.633172 0.1703 BFGS: 18 13:58:41 -74.645122 0.1804 BFGS: 19 13:58:41 -74.656227 0.1669 BFGS: 20 13:58:41 -74.665322 0.1544 BFGS: 21 13:58:41 -74.675753 0.1981 BFGS: 22 13:58:41 -74.688896 0.2057 BFGS: 23 13:58:41 -74.702461 0.1797 BFGS: 24 13:58:41 -74.716045 0.1928 BFGS: 25 13:58:41 -74.728595 0.1959 BFGS: 26 13:58:41 -74.739485 0.1848 BFGS: 27 13:58:42 -74.748658 0.1633 BFGS: 28 13:58:42 -74.756639 0.1363 BFGS: 29 13:58:42 -74.764188 0.1367 BFGS: 30 13:58:42 -74.771978 0.1388 BFGS: 31 13:58:42 -74.780346 0.1205 BFGS: 32 13:58:42 -74.786530 0.1241 BFGS: 33 13:58:42 -74.792573 0.1012 BFGS: 34 13:58:42 -74.797876 0.0917 BFGS: 35 13:58:42 -74.803822 0.1055 BFGS: 36 13:58:43 -74.809250 0.0980 BFGS: 37 13:58:43 -74.813751 0.1083 BFGS: 38 13:58:43 -74.817803 0.1197 BFGS: 39 13:58:43 -74.822482 0.1105 BFGS: 40 13:58:43 -74.827299 0.1120 BFGS: 41 13:58:43 -74.831172 0.0960 BFGS: 42 13:58:43 -74.834289 0.0955 BFGS: 43 13:58:44 -74.837562 0.0742 BFGS: 44 13:58:44 -74.841187 0.0768 BFGS: 45 13:58:44 -74.844573 0.0818 BFGS: 46 13:58:45 -74.847333 0.0901 BFGS: 47 13:58:45 -74.849853 0.0788 BFGS: 48 13:58:45 -74.852512 0.0614 BFGS: 49 13:58:46 -74.855035 0.0566 BFGS: 50 13:58:46 -74.856993 0.0575 BFGS: 51 13:58:46 -74.858545 0.0557 BFGS: 52 13:58:47 -74.860047 0.0626 BFGS: 53 13:58:47 -74.861538 0.0584 BFGS: 54 13:58:47 -74.862784 0.0493 BFGS: 55 13:58:48 -74.863788 0.0417 BFGS: 56 13:58:48 -74.864766 0.0387 BFGS: 57 13:58:49 -74.865778 0.0358 BFGS: 58 13:58:49 -74.866643 0.0438 BFGS: 59 13:58:49 -74.867335 0.0388 BFGS: 60 13:58:49 -74.868035 0.0357 BFGS: 61 13:58:50 -74.868893 0.0372 BFGS: 62 13:58:50 -74.869794 0.0361 BFGS: 63 13:58:50 -74.870543 0.0414 BFGS: 64 13:58:51 -74.871156 0.0424 BFGS: 65 13:58:51 -74.871800 0.0398 BFGS: 66 13:58:51 -74.872493 0.0333 BFGS: 67 13:58:52 -74.873074 0.0327 BFGS: 68 13:58:52 -74.873502 0.0323 BFGS: 69 13:58:52 -74.873915 0.0314 BFGS: 70 13:58:52 -74.874451 0.0337 BFGS: 71 13:58:53 -74.875109 0.0369 BFGS: 72 13:58:53 -74.875785 0.0406 BFGS: 73 13:58:53 -74.876439 0.0371 BFGS: 74 13:58:53 -74.877182 0.0330 BFGS: 75 13:58:53 -74.878102 0.0452 BFGS: 76 13:58:54 -74.879102 0.0462 BFGS: 77 13:58:54 -74.880029 0.0460 BFGS: 78 13:58:54 -74.880847 0.0489 BFGS: 79 13:58:54 -74.881559 0.0415 BFGS: 80 13:58:54 -74.882144 0.0328 BFGS: 81 13:58:55 -74.882605 0.0279 BFGS: 82 13:58:55 -74.882994 0.0362 BFGS: 83 13:58:55 -74.883370 0.0339 BFGS: 84 13:58:55 -74.883704 0.0233 BFGS: 85 13:58:56 -74.883952 0.0212 BFGS: 86 13:58:56 -74.884155 0.0223 BFGS: 87 13:58:56 -74.884381 0.0260 BFGS: 88 13:58:56 -74.884635 0.0249 BFGS: 89 13:58:56 -74.884860 0.0202 BFGS: 90 13:58:56 -74.885029 0.0207 BFGS: 91 13:58:56 -74.885181 0.0207 BFGS: 92 13:58:56 -74.885360 0.0239 BFGS: 93 13:58:56 -74.885558 0.0188 BFGS: 94 13:58:56 -74.885753 0.0228 BFGS: 95 13:58:56 -74.885956 0.0240 BFGS: 96 13:58:57 -74.886212 0.0223 BFGS: 97 13:58:57 -74.886531 0.0281 BFGS: 98 13:58:57 -74.886843 0.0226 BFGS: 99 13:58:57 -74.887083 0.0223 BFGS: 100 13:58:57 -74.887277 0.0183 BFGS: 101 13:58:57 -74.887474 0.0162 BFGS: 102 13:58:58 -74.887654 0.0172 BFGS: 103 13:58:58 -74.887777 0.0162 BFGS: 104 13:58:58 -74.887854 0.0113 BFGS: 105 13:58:58 -74.887921 0.0095 BFGS: 106 13:58:58 -74.887989 0.0102 BFGS: 107 13:58:58 -74.888050 0.0133 BFGS: 108 13:58:59 -74.888105 0.0128 BFGS: 109 13:58:59 -74.888164 0.0098 BFGS: 110 13:58:59 -74.888232 0.0098 BFGS: 111 13:58:59 -74.888293 0.0110 BFGS: 112 13:58:59 -74.888339 0.0098 BFGS: 113 13:58:59 -74.888377 0.0096 BFGS: 114 13:58:59 -74.888420 0.0092 BFGS: 115 13:59:00 -74.888463 0.0101 BFGS: 116 13:59:00 -74.888498 0.0085 BFGS: 117 13:59:00 -74.888527 0.0076 BFGS: 118 13:59:00 -74.888561 0.0077 BFGS: 119 13:59:00 -74.888600 0.0084 BFGS: 120 13:59:00 -74.888635 0.0073 BFGS: 121 13:59:01 -74.888659 0.0071 BFGS: 122 13:59:01 -74.888678 0.0055 BFGS: 123 13:59:01 -74.888703 0.0065 BFGS: 124 13:59:01 -74.888732 0.0072 BFGS: 125 13:59:01 -74.888758 0.0060 BFGS: 126 13:59:01 -74.888777 0.0068 BFGS: 127 13:59:01 -74.888796 0.0071 BFGS: 128 13:59:01 -74.888820 0.0078 BFGS: 129 13:59:01 -74.888850 0.0078 BFGS: 130 13:59:01 -74.888878 0.0072 BFGS: 131 13:59:02 -74.888902 0.0068 BFGS: 132 13:59:02 -74.888924 0.0072 BFGS: 133 13:59:02 -74.888946 0.0062 BFGS: 134 13:59:02 -74.888964 0.0053 BFGS: 135 13:59:02 -74.888980 0.0061 BFGS: 136 13:59:02 -74.888997 0.0062 BFGS: 137 13:59:02 -74.889020 0.0073 BFGS: 138 13:59:02 -74.889045 0.0069 BFGS: 139 13:59:03 -74.889067 0.0068 BFGS: 140 13:59:03 -74.889087 0.0078 BFGS: 141 13:59:03 -74.889107 0.0070 BFGS: 142 13:59:03 -74.889128 0.0090 BFGS: 143 13:59:03 -74.889146 0.0081 BFGS: 144 13:59:03 -74.889161 0.0052 BFGS: 145 13:59:03 -74.889174 0.0048 BFGS: 146 13:59:03 -74.889187 0.0061 BFGS: 147 13:59:04 -74.889198 0.0057 BFGS: 148 13:59:04 -74.889206 0.0037 BFGS: 149 13:59:04 -74.889212 0.0039 BFGS: 150 13:59:04 -74.889220 0.0041 BFGS: 151 13:59:05 -74.889228 0.0037 BFGS: 152 13:59:05 -74.889234 0.0034 BFGS: 153 13:59:05 -74.889240 0.0029 BFGS: 154 13:59:05 -74.889245 0.0030 BFGS: 155 13:59:05 -74.889251 0.0028 BFGS: 156 13:59:06 -74.889256 0.0028 BFGS: 157 13:59:06 -74.889261 0.0030 BFGS: 158 13:59:06 -74.889265 0.0030 BFGS: 159 13:59:06 -74.889271 0.0032 BFGS: 160 13:59:06 -74.889279 0.0032 BFGS: 161 13:59:06 -74.889286 0.0043 BFGS: 162 13:59:07 -74.889292 0.0041 BFGS: 163 13:59:07 -74.889299 0.0038 BFGS: 164 13:59:07 -74.889305 0.0036 BFGS: 165 13:59:07 -74.889310 0.0032 BFGS: 166 13:59:07 -74.889314 0.0030 BFGS: 167 13:59:08 -74.889317 0.0029 BFGS: 168 13:59:08 -74.889320 0.0022 BFGS: 169 13:59:08 -74.889323 0.0021 BFGS: 170 13:59:08 -74.889324 0.0017 BFGS: 171 13:59:08 -74.889325 0.0017 BFGS: 172 13:59:08 -74.889327 0.0020 BFGS: 173 13:59:08 -74.889329 0.0021 BFGS: 174 13:59:09 -74.889331 0.0020 BFGS: 175 13:59:09 -74.889333 0.0019 BFGS: 176 13:59:09 -74.889335 0.0022 BFGS: 177 13:59:09 -74.889338 0.0022 BFGS: 178 13:59:09 -74.889340 0.0023 BFGS: 179 13:59:09 -74.889343 0.0019 BFGS: 180 13:59:09 -74.889344 0.0020 BFGS: 181 13:59:09 -74.889346 0.0019 BFGS: 182 13:59:10 -74.889348 0.0016 BFGS: 183 13:59:10 -74.889349 0.0018 BFGS: 184 13:59:10 -74.889350 0.0017 BFGS: 185 13:59:10 -74.889351 0.0016 BFGS: 186 13:59:10 -74.889352 0.0015 BFGS: 187 13:59:11 -74.889352 0.0012 BFGS: 188 13:59:11 -74.889353 0.0015 BFGS: 189 13:59:11 -74.889354 0.0015 BFGS: 190 13:59:11 -74.889356 0.0016 BFGS: 191 13:59:11 -74.889357 0.0014 BFGS: 192 13:59:11 -74.889358 0.0009 BFGS: 193 13:59:11 -74.889358 0.0009 BFGS: 194 13:59:11 -74.889358 0.0010 BFGS: 195 13:59:12 -74.889358 0.0008 BFGS: 196 13:59:12 -74.889359 0.0006 BFGS: 197 13:59:12 -74.889359 0.0008 BFGS: 198 13:59:12 -74.889359 0.0010 BFGS: 199 13:59:12 -74.889360 0.0012 BFGS: 200 13:59:12 -74.889360 0.0010 BFGS: 201 13:59:12 -74.889360 0.0009 BFGS: 202 13:59:13 -74.889361 0.0008 BFGS: 203 13:59:13 -74.889361 0.0009 BFGS: 204 13:59:13 -74.889361 0.0008 BFGS: 205 13:59:13 -74.889362 0.0007 BFGS: 206 13:59:13 -74.889362 0.0006 BFGS: 207 13:59:13 -74.889362 0.0005 BFGS: 208 13:59:13 -74.889362 0.0006 BFGS: 209 13:59:14 -74.889362 0.0007 BFGS: 210 13:59:14 -74.889363 0.0007 BFGS: 211 13:59:14 -74.889363 0.0008 BFGS: 212 13:59:14 -74.889363 0.0007 BFGS: 213 13:59:14 -74.889363 0.0007 BFGS: 214 13:59:14 -74.889364 0.0006 BFGS: 215 13:59:14 -74.889364 0.0005 BFGS: 216 13:59:14 -74.889364 0.0005 BFGS: 217 13:59:14 -74.889364 0.0005 BFGS: 218 13:59:14 -74.889364 0.0004 BFGS: 219 13:59:14 -74.889364 0.0004 BFGS: 220 13:59:15 -74.889364 0.0004 BFGS: 221 13:59:15 -74.889364 0.0005 BFGS: 222 13:59:15 -74.889364 0.0005 BFGS: 223 13:59:15 -74.889365 0.0006 BFGS: 224 13:59:15 -74.889365 0.0006 BFGS: 225 13:59:15 -74.889365 0.0004 BFGS: 226 13:59:15 -74.889365 0.0004 BFGS: 227 13:59:16 -74.889365 0.0003 BFGS: 228 13:59:16 -74.889365 0.0003 BFGS: 229 13:59:16 -74.889365 0.0003 BFGS: 230 13:59:16 -74.889365 0.0002 BFGS: 231 13:59:16 -74.889365 0.0002 BFGS: 232 13:59:16 -74.889365 0.0003 BFGS: 233 13:59:17 -74.889365 0.0003 BFGS: 234 13:59:17 -74.889365 0.0003 BFGS: 235 13:59:17 -74.889365 0.0003 BFGS: 236 13:59:17 -74.889365 0.0004 BFGS: 237 13:59:17 -74.889365 0.0003 BFGS: 238 13:59:17 -74.889365 0.0003 BFGS: 239 13:59:17 -74.889365 0.0003 BFGS: 240 13:59:17 -74.889365 0.0002 BFGS: 241 13:59:18 -74.889365 0.0002 BFGS: 242 13:59:18 -74.889365 0.0002 BFGS: 243 13:59:18 -74.889365 0.0002 BFGS: 244 13:59:18 -74.889365 0.0001 BFGS: 245 13:59:18 -74.889366 0.0001 BFGS: 246 13:59:18 -74.889366 0.0001 BFGS: 247 13:59:18 -74.889366 0.0001 BFGS: 248 13:59:18 -74.889366 0.0002 BFGS: 249 13:59:18 -74.889366 0.0002 BFGS: 250 13:59:18 -74.889366 0.0002 BFGS: 251 13:59:18 -74.889366 0.0002 BFGS: 252 13:59:19 -74.889366 0.0002 BFGS: 253 13:59:19 -74.889366 0.0001 BFGS: 254 13:59:19 -74.889366 0.0001 BFGS: 255 13:59:19 -74.889366 0.0002 BFGS: 256 13:59:19 -74.889366 0.0002 BFGS: 257 13:59:19 -74.889366 0.0002 BFGS: 258 13:59:19 -74.889366 0.0001 BFGS: 259 13:59:19 -74.889366 0.0001 BFGS: 260 13:59:19 -74.889366 0.0001 BFGS: 261 13:59:19 -74.889366 0.0001 BFGS: 262 13:59:20 -74.889366 0.0001 BFGS: 263 13:59:20 -74.889366 0.0001 BFGS: 264 13:59:20 -74.889366 0.0001 BFGS: 265 13:59:20 -74.889366 0.0001 BFGS: 266 13:59:20 -74.889366 0.0001 BFGS: 267 13:59:20 -74.889366 0.0001 BFGS: 268 13:59:20 -74.889366 0.0001 BFGS: 269 13:59:20 -74.889366 0.0001 BFGS: 270 13:59:20 -74.889366 0.0001 BFGS: 271 13:59:20 -74.889366 0.0001 BFGS: 272 13:59:20 -74.889366 0.0001 BFGS: 273 13:59:20 -74.889366 0.0001 BFGS: 274 13:59:21 -74.889366 0.0002 BFGS: 275 13:59:21 -74.889366 0.0002 BFGS: 276 13:59:21 -74.889366 0.0002 BFGS: 277 13:59:21 -74.889366 0.0001 BFGS: 278 13:59:21 -74.889366 0.0001 BFGS: 279 13:59:21 -74.889366 0.0001 BFGS: 280 13:59:21 -74.889366 0.0000 BFGS: 281 13:59:21 -74.889366 0.0001 BFGS: 282 13:59:21 -74.889366 0.0001 BFGS: 283 13:59:21 -74.889366 0.0001 BFGS: 284 13:59:21 -74.889366 0.0001 BFGS: 285 13:59:21 -74.889366 0.0001 BFGS: 286 13:59:21 -74.889366 0.0001 BFGS: 287 13:59:21 -74.889366 0.0000 BFGS: 288 13:59:22 -74.889366 0.0000 BFGS: 289 13:59:22 -74.889366 0.0000 BFGS: 290 13:59:22 -74.889366 0.0000 BFGS: 291 13:59:22 -74.889366 0.0000 BFGS: 292 13:59:22 -74.889366 0.0000 BFGS: 293 13:59:22 -74.889366 0.0000 BFGS: 294 13:59:22 -74.889366 0.0000 BFGS: 295 13:59:22 -74.889366 0.0000 BFGS: 296 13:59:22 -74.889366 0.0000 BFGS: 297 13:59:22 -74.889366 0.0000 BFGS: 298 13:59:22 -74.889366 0.0000 BFGS: 299 13:59:22 -74.889366 0.0000 BFGS: 300 13:59:23 -74.889366 0.0000 BFGS: 301 13:59:23 -74.889366 0.0000 BFGS: 302 13:59:23 -74.889366 0.0000 BFGS: 303 13:59:23 -74.889366 0.0000 BFGS: 304 13:59:23 -74.889366 0.0000 BFGS: 305 13:59:23 -74.889366 0.0000 BFGS: 306 13:59:23 -74.889366 0.0000 BFGS: 307 13:59:24 -74.889366 0.0000 BFGS: 308 13:59:24 -74.889366 0.0000 BFGS: 309 13:59:24 -74.889366 0.0000 BFGS: 310 13:59:24 -74.889366 0.0000 BFGS: 311 13:59:24 -74.889366 0.0000 BFGS: 312 13:59:24 -74.889366 0.0000 BFGS: 313 13:59:25 -74.889366 0.0000 BFGS: 314 13:59:25 -74.889366 0.0000 BFGS: 315 13:59:25 -74.889366 0.0000 BFGS: 316 13:59:25 -74.889366 0.0000 BFGS: 317 13:59:25 -74.889366 0.0000 BFGS: 318 13:59:25 -74.889366 0.0000 BFGS: 319 13:59:25 -74.889366 0.0000 BFGS: 320 13:59:25 -74.889366 0.0000 BFGS: 321 13:59:26 -74.889366 0.0000 BFGS: 322 13:59:26 -74.889366 0.0000 BFGS: 323 13:59:26 -74.889366 0.0000 BFGS: 324 13:59:26 -74.889366 0.0000 BFGS: 325 13:59:26 -74.889366 0.0000 BFGS: 326 13:59:26 -74.889366 0.0000 BFGS: 327 13:59:26 -74.889366 0.0000 BFGS: 328 13:59:26 -74.889366 0.0000 BFGS: 329 13:59:27 -74.889366 0.0000 BFGS: 330 13:59:27 -74.889366 0.0000 BFGS: 331 13:59:27 -74.889366 0.0000 BFGS: 332 13:59:27 -74.889366 0.0000 BFGS: 333 13:59:27 -74.889366 0.0000 BFGS: 334 13:59:27 -74.889366 0.0000 BFGS: 335 13:59:27 -74.889366 0.0000 BFGS: 336 13:59:27 -74.889366 0.0000 BFGS: 337 13:59:27 -74.889366 0.0000 BFGS: 338 13:59:27 -74.889366 0.0000 BFGS: 339 13:59:27 -74.889366 0.0000 BFGS: 340 13:59:27 -74.889366 0.0000 BFGS: 341 13:59:27 -74.889366 0.0000 BFGS: 342 13:59:27 -74.889366 0.0000 BFGS: 343 13:59:27 -74.889366 0.0000 BFGS: 344 13:59:28 -74.889366 0.0000 BFGS: 345 13:59:28 -74.889366 0.0000 BFGS: 346 13:59:28 -74.889366 0.0000 BFGS: 347 13:59:28 -74.889366 0.0000 Minimization converged after 347 steps. Maximum force component: 8.432537698649919e-09 eV/Angstrom Maximum stress component: 9.614260042002957e-12 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 = [[0.11977309 0.59099121 0.68340249] [0.88022691 0.40900879 0.31659751] [0.57438343 0.35929328 0.11011096] [0.42561657 0.64070672 0.88988904] [0.48419114 0.10978933 0.88018441] [0.51580886 0.89021067 0.11981559] [0.38643613 0.29912395 0.00826039] [0.61356387 0.70087605 0.99173961] [0.38996754 0.26536896 0.51982151] [0.61003246 0.73463104 0.48017849] [0.31365675 0.33864817 0.66809217] [0.68634325 0.66135183 0.33190783] [0.2725846 0.36047675 0.83246262] [0.7274154 0.63952325 0.16753738] [0.41295555 0.32399046 0.19024248] [0.58704445 0.67600954 0.80975752] [0.45754261 0.88639077 0.65434485] [0.54245739 0.11360923 0.34565515] [0.47672988 0.64702525 0.32252753] [0.52327012 0.35297475 0.67747247] [0.33287733 0.34436266 0.33941477] [0.66712267 0.65563734 0.66058523] [0.8113316 0.46888191 0.56067165] [0.1886684 0.53111809 0.43932835] [0.24467418 0.00566951 0.42194764] [0.75532582 0.99433049 0.57805236] [0.13751051 0.92628204 0.54760904] [0.86248949 0.07371796 0.45239096] [0.82914499 0.93739013 0.28483812] [0.17085501 0.06260987 0.71516188] [0.96653976 0.03558753 0.62746123] [0.03346024 0.96441247 0.37253877] [0.09745503 0.89937389 0.64304503] [0.90254497 0.10062611 0.35695497] [0.44058614 0.36038392 0.29948032] [0.55941386 0.63961608 0.70051968] [0.21867079 0.33427336 0.72597478] [0.78132921 0.66572664 0.27402522] [0.28947394 0.2859795 0.42972688] [0.71052606 0.7140205 0.57027312] [0.42232746 0.20892496 0.63001406] [0.57767254 0.79107504 0.36998594] [0.38977409 0.35540533 0.90252736] [0.61022591 0.64459467 0.09747264] [0.46978442 0.21592127 0.10795819] [0.53021558 0.78407873 0.89204181] [0.15091791 0.85376165 0.44495702] [0.84908209 0.14623835 0.55504298]] cellpar = Cell([[12.418670852073234, 0.10059647648856741, 0.009672199297746676], [0.9549887782887312, 4.895527740964009, 0.02737506508295903], [-3.308144945905621, 0.8246570846766141, 14.42279685348884]]) forces = [[ 1.11961820e-09 -3.84970681e-09 1.66630229e-09] [-1.11961820e-09 3.84970681e-09 -1.66630229e-09] [-9.42127065e-10 -2.48193716e-09 4.97130565e-10] [ 9.42127065e-10 2.48193716e-09 -4.97130565e-10] [-1.00485926e-09 4.53830814e-10 -8.40907855e-11] [ 1.00485926e-09 -4.53830814e-10 8.40907855e-11] [ 1.83101521e-09 -1.11209392e-09 2.67302978e-09] [-1.83101521e-09 1.11209392e-09 -2.67302978e-09] [ 2.74610901e-10 5.59369494e-10 -2.50489783e-09] [-2.74610901e-10 -5.59369494e-10 2.50489783e-09] [ 3.08165762e-09 -1.03246416e-09 -7.79831247e-10] [-3.08165762e-09 1.03246416e-09 7.79831247e-10] [ 3.15933141e-10 -3.28548892e-10 -2.70007087e-10] [-3.15933141e-10 3.28548892e-10 2.70007087e-10] [ 1.59659203e-09 -9.44709525e-10 1.16562994e-10] [-1.59659203e-09 9.44709525e-10 -1.16562994e-10] [-4.11561542e-10 3.55850788e-09 -5.00111141e-10] [ 4.11561542e-10 -3.55850788e-09 5.00111141e-10] [-1.58696194e-09 -2.39174062e-09 -7.83842592e-10] [ 1.58696194e-09 2.39174062e-09 7.83842592e-10] [-2.04700807e-10 -1.17591343e-10 2.42885739e-10] [ 2.04700807e-10 1.17591343e-10 -2.42885739e-10] [ 3.09221998e-10 -1.87018956e-09 -1.15835958e-10] [-3.09221998e-10 1.87018956e-09 1.15835958e-10] [ 2.06652001e-09 4.13426207e-09 5.36948542e-10] [-2.06652001e-09 -4.13426207e-09 -5.36948542e-10] [-3.47215613e-09 1.82630601e-09 8.43253770e-09] [ 3.47215613e-09 -1.82630601e-09 -8.43253770e-09] [-1.50512311e-09 -2.00487803e-09 -8.67257065e-10] [ 1.50512311e-09 2.00487803e-09 8.67257065e-10] [-4.16980178e-09 2.17510446e-09 -2.95361946e-09] [ 4.16980178e-09 -2.17510446e-09 2.95361946e-09] [ 3.83393426e-09 -7.17985286e-11 -3.88270761e-09] [-3.83393426e-09 7.17985286e-11 3.88270761e-09] [-3.13729600e-10 4.55631298e-09 -1.63980637e-09] [ 3.13729600e-10 -4.55631298e-09 1.63980637e-09] [-3.56894085e-09 9.73736781e-10 -1.51273054e-09] [ 3.56894085e-09 -9.73736781e-10 1.51273054e-09] [-8.21526436e-10 -3.75884709e-09 6.87086584e-10] [ 8.21526436e-10 3.75884709e-09 -6.87086584e-10] [-3.77365034e-09 -1.86146534e-09 1.82272482e-09] [ 3.77365034e-09 1.86146534e-09 -1.82272482e-09] [ 4.65384185e-10 -8.84110329e-10 4.35104376e-11] [-4.65384185e-10 8.84110329e-10 -4.35104376e-11] [-2.09991986e-09 2.79548218e-09 -1.05705579e-09] [ 2.09991986e-09 -2.79548218e-09 1.05705579e-09] [-1.45749335e-09 -3.29448264e-09 -7.58785729e-09] [ 1.45749335e-09 3.29448264e-09 7.58785729e-09]] stress = [ 9.61426004e-12 9.18949069e-12 -8.66944392e-12 1.68452423e-13 6.69655847e-12 6.64154253e-12] energy per atom = -1.5601951209552196 =============================================== 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