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 17:06:50 -74.085413 0.670085 BFGS: 1 17:06:50 -74.144862 0.571083 BFGS: 2 17:06:50 -74.294917 0.267974 BFGS: 3 17:06:50 -74.308833 0.272062 BFGS: 4 17:06:50 -74.370523 0.149778 BFGS: 5 17:06:50 -74.383759 0.172660 BFGS: 6 17:06:50 -74.398232 0.182595 BFGS: 7 17:06:51 -74.412096 0.171194 BFGS: 8 17:06:51 -74.430142 0.172612 BFGS: 9 17:06:51 -74.442396 0.133431 BFGS: 10 17:06:51 -74.451552 0.149545 BFGS: 11 17:06:51 -74.461168 0.149751 BFGS: 12 17:06:52 -74.471817 0.120741 BFGS: 13 17:06:52 -74.481009 0.127048 BFGS: 14 17:06:52 -74.489222 0.155315 BFGS: 15 17:06:52 -74.498174 0.180772 BFGS: 16 17:06:53 -74.509770 0.191411 BFGS: 17 17:06:53 -74.523235 0.182894 BFGS: 18 17:06:53 -74.534752 0.155068 BFGS: 19 17:06:53 -74.543138 0.130232 BFGS: 20 17:06:54 -74.551645 0.132760 BFGS: 21 17:06:54 -74.561971 0.136462 BFGS: 22 17:06:54 -74.571104 0.140621 BFGS: 23 17:06:54 -74.577928 0.148852 BFGS: 24 17:06:54 -74.584176 0.134562 BFGS: 25 17:06:54 -74.591207 0.106060 BFGS: 26 17:06:54 -74.598839 0.115351 BFGS: 27 17:06:54 -74.605927 0.114387 BFGS: 28 17:06:55 -74.612641 0.126147 BFGS: 29 17:06:55 -74.620525 0.118711 BFGS: 30 17:06:55 -74.629861 0.114799 BFGS: 31 17:06:55 -74.638052 0.096786 BFGS: 32 17:06:55 -74.644117 0.099028 BFGS: 33 17:06:55 -74.650005 0.100414 BFGS: 34 17:06:55 -74.657615 0.117744 BFGS: 35 17:06:56 -74.666321 0.135412 BFGS: 36 17:06:56 -74.673698 0.121586 BFGS: 37 17:06:56 -74.679195 0.104568 BFGS: 38 17:06:56 -74.685053 0.116866 BFGS: 39 17:06:56 -74.692138 0.131016 BFGS: 40 17:06:56 -74.699535 0.131823 BFGS: 41 17:06:57 -74.706882 0.126501 BFGS: 42 17:06:57 -74.711801 0.116186 BFGS: 43 17:06:57 -74.716948 0.106271 BFGS: 44 17:06:57 -74.721972 0.100295 BFGS: 45 17:06:58 -74.726581 0.092326 BFGS: 46 17:06:58 -74.730094 0.094972 BFGS: 47 17:06:58 -74.732936 0.085421 BFGS: 48 17:06:58 -74.735802 0.092239 BFGS: 49 17:06:59 -74.738490 0.079061 BFGS: 50 17:06:59 -74.740506 0.073611 BFGS: 51 17:06:59 -74.742088 0.070729 BFGS: 52 17:06:59 -74.743728 0.058209 BFGS: 53 17:07:00 -74.745485 0.058602 BFGS: 54 17:07:00 -74.747032 0.052086 BFGS: 55 17:07:00 -74.748315 0.058003 BFGS: 56 17:07:00 -74.749548 0.048760 BFGS: 57 17:07:01 -74.750765 0.044133 BFGS: 58 17:07:01 -74.751743 0.045324 BFGS: 59 17:07:01 -74.752442 0.044550 BFGS: 60 17:07:02 -74.753113 0.043408 BFGS: 61 17:07:02 -74.753997 0.043448 BFGS: 62 17:07:03 -74.755034 0.037619 BFGS: 63 17:07:04 -74.755716 0.028994 BFGS: 64 17:07:04 -74.756099 0.031021 BFGS: 65 17:07:05 -74.756482 0.030762 BFGS: 66 17:07:05 -74.757042 0.028981 BFGS: 67 17:07:05 -74.757727 0.034857 BFGS: 68 17:07:06 -74.758403 0.042465 BFGS: 69 17:07:06 -74.759061 0.043242 BFGS: 70 17:07:06 -74.759833 0.043391 BFGS: 71 17:07:06 -74.760722 0.045700 BFGS: 72 17:07:07 -74.761517 0.034458 BFGS: 73 17:07:07 -74.762111 0.034201 BFGS: 74 17:07:07 -74.762642 0.032909 BFGS: 75 17:07:07 -74.763258 0.030846 BFGS: 76 17:07:08 -74.763914 0.037296 BFGS: 77 17:07:08 -74.764467 0.041201 BFGS: 78 17:07:09 -74.764937 0.034072 BFGS: 79 17:07:09 -74.765506 0.031961 BFGS: 80 17:07:09 -74.766296 0.035418 BFGS: 81 17:07:10 -74.767200 0.039123 BFGS: 82 17:07:10 -74.768041 0.046012 BFGS: 83 17:07:10 -74.768849 0.039806 BFGS: 84 17:07:10 -74.769797 0.046550 BFGS: 85 17:07:11 -74.770904 0.045839 BFGS: 86 17:07:11 -74.771951 0.041668 BFGS: 87 17:07:11 -74.772801 0.038311 BFGS: 88 17:07:11 -74.773574 0.048828 BFGS: 89 17:07:12 -74.774428 0.043683 BFGS: 90 17:07:12 -74.775244 0.039028 BFGS: 91 17:07:12 -74.775830 0.033753 BFGS: 92 17:07:12 -74.776262 0.028308 BFGS: 93 17:07:12 -74.776731 0.028697 BFGS: 94 17:07:12 -74.777287 0.026005 BFGS: 95 17:07:13 -74.777816 0.030724 BFGS: 96 17:07:13 -74.778246 0.031753 BFGS: 97 17:07:13 -74.778660 0.029461 BFGS: 98 17:07:13 -74.779157 0.029181 BFGS: 99 17:07:14 -74.779672 0.027613 BFGS: 100 17:07:14 -74.780070 0.025590 BFGS: 101 17:07:14 -74.780347 0.023508 BFGS: 102 17:07:15 -74.780581 0.021770 BFGS: 103 17:07:15 -74.780788 0.017046 BFGS: 104 17:07:15 -74.780934 0.015509 BFGS: 105 17:07:15 -74.781037 0.015649 BFGS: 106 17:07:15 -74.781142 0.018156 BFGS: 107 17:07:16 -74.781276 0.018776 BFGS: 108 17:07:16 -74.781411 0.016987 BFGS: 109 17:07:16 -74.781520 0.015560 BFGS: 110 17:07:16 -74.781608 0.016413 BFGS: 111 17:07:16 -74.781698 0.013888 BFGS: 112 17:07:16 -74.781791 0.011752 BFGS: 113 17:07:16 -74.781869 0.013859 BFGS: 114 17:07:16 -74.781932 0.012177 BFGS: 115 17:07:16 -74.781995 0.010418 BFGS: 116 17:07:16 -74.782063 0.009697 BFGS: 117 17:07:16 -74.782127 0.011919 BFGS: 118 17:07:17 -74.782181 0.011926 BFGS: 119 17:07:17 -74.782235 0.009348 BFGS: 120 17:07:17 -74.782294 0.010736 BFGS: 121 17:07:17 -74.782350 0.010725 BFGS: 122 17:07:17 -74.782396 0.010733 BFGS: 123 17:07:17 -74.782440 0.009767 BFGS: 124 17:07:17 -74.782498 0.012145 BFGS: 125 17:07:17 -74.782572 0.014645 BFGS: 126 17:07:18 -74.782647 0.012439 BFGS: 127 17:07:18 -74.782707 0.011207 BFGS: 128 17:07:18 -74.782760 0.008553 BFGS: 129 17:07:18 -74.782816 0.009914 BFGS: 130 17:07:18 -74.782870 0.008350 BFGS: 131 17:07:19 -74.782912 0.009818 BFGS: 132 17:07:19 -74.782946 0.010260 BFGS: 133 17:07:19 -74.782981 0.009082 BFGS: 134 17:07:20 -74.783022 0.010408 BFGS: 135 17:07:20 -74.783060 0.009753 BFGS: 136 17:07:20 -74.783093 0.007777 BFGS: 137 17:07:21 -74.783124 0.006407 BFGS: 138 17:07:21 -74.783159 0.006338 BFGS: 139 17:07:21 -74.783193 0.008442 BFGS: 140 17:07:21 -74.783221 0.008609 BFGS: 141 17:07:22 -74.783245 0.007203 BFGS: 142 17:07:22 -74.783270 0.008723 BFGS: 143 17:07:22 -74.783297 0.008216 BFGS: 144 17:07:22 -74.783323 0.008270 BFGS: 145 17:07:22 -74.783345 0.007955 BFGS: 146 17:07:23 -74.783367 0.009797 BFGS: 147 17:07:23 -74.783389 0.009011 BFGS: 148 17:07:23 -74.783407 0.007908 BFGS: 149 17:07:24 -74.783420 0.008150 BFGS: 150 17:07:24 -74.783431 0.005680 BFGS: 151 17:07:25 -74.783443 0.004624 BFGS: 152 17:07:25 -74.783456 0.004519 BFGS: 153 17:07:25 -74.783467 0.006148 BFGS: 154 17:07:25 -74.783477 0.006510 BFGS: 155 17:07:26 -74.783488 0.005457 BFGS: 156 17:07:26 -74.783503 0.005882 BFGS: 157 17:07:26 -74.783521 0.008011 BFGS: 158 17:07:27 -74.783541 0.009837 BFGS: 159 17:07:27 -74.783565 0.008722 BFGS: 160 17:07:27 -74.783589 0.006618 BFGS: 161 17:07:27 -74.783608 0.004914 BFGS: 162 17:07:28 -74.783620 0.004697 BFGS: 163 17:07:28 -74.783631 0.004592 BFGS: 164 17:07:28 -74.783646 0.004725 BFGS: 165 17:07:28 -74.783667 0.005341 BFGS: 166 17:07:28 -74.783688 0.005800 BFGS: 167 17:07:29 -74.783705 0.005454 BFGS: 168 17:07:29 -74.783719 0.005310 BFGS: 169 17:07:29 -74.783735 0.005212 BFGS: 170 17:07:29 -74.783750 0.005454 BFGS: 171 17:07:30 -74.783763 0.006189 BFGS: 172 17:07:30 -74.783773 0.006009 BFGS: 173 17:07:30 -74.783782 0.004966 BFGS: 174 17:07:30 -74.783792 0.003501 BFGS: 175 17:07:30 -74.783800 0.003782 BFGS: 176 17:07:31 -74.783805 0.003258 BFGS: 177 17:07:31 -74.783809 0.003184 BFGS: 178 17:07:31 -74.783813 0.002744 BFGS: 179 17:07:32 -74.783816 0.002321 BFGS: 180 17:07:32 -74.783819 0.001996 BFGS: 181 17:07:33 -74.783820 0.001960 BFGS: 182 17:07:33 -74.783823 0.002331 BFGS: 183 17:07:33 -74.783826 0.002210 BFGS: 184 17:07:33 -74.783830 0.003063 BFGS: 185 17:07:34 -74.783833 0.003022 BFGS: 186 17:07:34 -74.783835 0.002190 BFGS: 187 17:07:35 -74.783838 0.002100 BFGS: 188 17:07:35 -74.783840 0.001944 BFGS: 189 17:07:35 -74.783842 0.001758 BFGS: 190 17:07:36 -74.783844 0.001630 BFGS: 191 17:07:36 -74.783845 0.001490 BFGS: 192 17:07:36 -74.783847 0.001543 BFGS: 193 17:07:36 -74.783848 0.001040 BFGS: 194 17:07:37 -74.783848 0.000889 BFGS: 195 17:07:37 -74.783849 0.000897 BFGS: 196 17:07:37 -74.783849 0.000893 BFGS: 197 17:07:37 -74.783849 0.001115 BFGS: 198 17:07:37 -74.783850 0.001307 BFGS: 199 17:07:37 -74.783850 0.001110 BFGS: 200 17:07:38 -74.783851 0.000869 BFGS: 201 17:07:38 -74.783851 0.000748 BFGS: 202 17:07:38 -74.783851 0.000749 BFGS: 203 17:07:38 -74.783852 0.000828 BFGS: 204 17:07:39 -74.783852 0.000834 BFGS: 205 17:07:39 -74.783852 0.000790 BFGS: 206 17:07:39 -74.783853 0.000723 BFGS: 207 17:07:39 -74.783853 0.000862 BFGS: 208 17:07:39 -74.783853 0.000787 BFGS: 209 17:07:40 -74.783853 0.000813 BFGS: 210 17:07:40 -74.783854 0.000834 BFGS: 211 17:07:40 -74.783854 0.000920 BFGS: 212 17:07:40 -74.783854 0.000928 BFGS: 213 17:07:41 -74.783855 0.000782 BFGS: 214 17:07:41 -74.783855 0.000998 BFGS: 215 17:07:41 -74.783856 0.001121 BFGS: 216 17:07:42 -74.783856 0.000911 BFGS: 217 17:07:42 -74.783856 0.000571 BFGS: 218 17:07:42 -74.783856 0.000728 BFGS: 219 17:07:42 -74.783857 0.000778 BFGS: 220 17:07:42 -74.783857 0.000711 BFGS: 221 17:07:43 -74.783857 0.000709 BFGS: 222 17:07:43 -74.783857 0.000615 BFGS: 223 17:07:43 -74.783857 0.000780 BFGS: 224 17:07:43 -74.783858 0.000795 BFGS: 225 17:07:43 -74.783858 0.000679 BFGS: 226 17:07:43 -74.783858 0.000724 BFGS: 227 17:07:44 -74.783858 0.000659 BFGS: 228 17:07:44 -74.783859 0.000526 BFGS: 229 17:07:44 -74.783859 0.000458 BFGS: 230 17:07:44 -74.783859 0.000370 BFGS: 231 17:07:44 -74.783859 0.000299 BFGS: 232 17:07:44 -74.783859 0.000275 BFGS: 233 17:07:44 -74.783859 0.000304 BFGS: 234 17:07:45 -74.783859 0.000376 BFGS: 235 17:07:45 -74.783859 0.000344 BFGS: 236 17:07:45 -74.783859 0.000280 BFGS: 237 17:07:45 -74.783859 0.000353 BFGS: 238 17:07:45 -74.783859 0.000392 BFGS: 239 17:07:45 -74.783859 0.000322 BFGS: 240 17:07:45 -74.783859 0.000265 BFGS: 241 17:07:45 -74.783860 0.000220 BFGS: 242 17:07:45 -74.783860 0.000173 BFGS: 243 17:07:46 -74.783860 0.000175 BFGS: 244 17:07:46 -74.783860 0.000174 BFGS: 245 17:07:46 -74.783860 0.000170 BFGS: 246 17:07:46 -74.783860 0.000184 BFGS: 247 17:07:47 -74.783860 0.000226 BFGS: 248 17:07:47 -74.783860 0.000208 BFGS: 249 17:07:47 -74.783860 0.000166 BFGS: 250 17:07:47 -74.783860 0.000144 BFGS: 251 17:07:47 -74.783860 0.000130 BFGS: 252 17:07:47 -74.783860 0.000130 BFGS: 253 17:07:48 -74.783860 0.000129 BFGS: 254 17:07:48 -74.783860 0.000125 BFGS: 255 17:07:48 -74.783860 0.000138 BFGS: 256 17:07:48 -74.783860 0.000123 BFGS: 257 17:07:48 -74.783860 0.000110 BFGS: 258 17:07:48 -74.783860 0.000119 BFGS: 259 17:07:48 -74.783860 0.000110 BFGS: 260 17:07:48 -74.783860 0.000120 BFGS: 261 17:07:48 -74.783860 0.000098 BFGS: 262 17:07:48 -74.783860 0.000091 BFGS: 263 17:07:49 -74.783860 0.000083 BFGS: 264 17:07:49 -74.783860 0.000072 BFGS: 265 17:07:49 -74.783860 0.000071 BFGS: 266 17:07:49 -74.783860 0.000082 BFGS: 267 17:07:50 -74.783860 0.000075 BFGS: 268 17:07:50 -74.783860 0.000064 BFGS: 269 17:07:51 -74.783860 0.000077 BFGS: 270 17:07:51 -74.783860 0.000085 BFGS: 271 17:07:51 -74.783860 0.000084 BFGS: 272 17:07:51 -74.783860 0.000089 BFGS: 273 17:07:52 -74.783860 0.000087 BFGS: 274 17:07:52 -74.783860 0.000084 BFGS: 275 17:07:52 -74.783860 0.000079 BFGS: 276 17:07:52 -74.783860 0.000062 BFGS: 277 17:07:52 -74.783860 0.000060 BFGS: 278 17:07:53 -74.783860 0.000079 BFGS: 279 17:07:53 -74.783860 0.000100 BFGS: 280 17:07:53 -74.783860 0.000130 BFGS: 281 17:07:54 -74.783860 0.000130 BFGS: 282 17:07:54 -74.783860 0.000094 BFGS: 283 17:07:54 -74.783860 0.000088 BFGS: 284 17:07:54 -74.783860 0.000072 BFGS: 285 17:07:54 -74.783860 0.000077 BFGS: 286 17:07:55 -74.783860 0.000095 BFGS: 287 17:07:55 -74.783860 0.000084 BFGS: 288 17:07:55 -74.783860 0.000048 BFGS: 289 17:07:55 -74.783860 0.000029 BFGS: 290 17:07:55 -74.783860 0.000026 BFGS: 291 17:07:55 -74.783860 0.000023 BFGS: 292 17:07:55 -74.783860 0.000018 BFGS: 293 17:07:55 -74.783860 0.000021 BFGS: 294 17:07:55 -74.783860 0.000019 BFGS: 295 17:07:56 -74.783860 0.000019 BFGS: 296 17:07:56 -74.783860 0.000015 BFGS: 297 17:07:56 -74.783860 0.000014 BFGS: 298 17:07:56 -74.783860 0.000014 BFGS: 299 17:07:56 -74.783860 0.000015 BFGS: 300 17:07:56 -74.783860 0.000017 BFGS: 301 17:07:56 -74.783860 0.000018 BFGS: 302 17:07:56 -74.783860 0.000017 BFGS: 303 17:07:56 -74.783860 0.000017 BFGS: 304 17:07:56 -74.783860 0.000015 BFGS: 305 17:07:57 -74.783860 0.000011 BFGS: 306 17:07:57 -74.783860 0.000009 BFGS: 307 17:07:57 -74.783860 0.000007 BFGS: 308 17:07:57 -74.783860 0.000005 BFGS: 309 17:07:57 -74.783860 0.000004 BFGS: 310 17:07:57 -74.783860 0.000004 BFGS: 311 17:07:57 -74.783860 0.000005 BFGS: 312 17:07:57 -74.783860 0.000005 BFGS: 313 17:07:57 -74.783860 0.000003 BFGS: 314 17:07:57 -74.783860 0.000003 BFGS: 315 17:07:58 -74.783860 0.000003 BFGS: 316 17:07:58 -74.783860 0.000003 BFGS: 317 17:07:58 -74.783860 0.000003 BFGS: 318 17:07:58 -74.783860 0.000003 BFGS: 319 17:07:58 -74.783860 0.000003 BFGS: 320 17:07:58 -74.783860 0.000002 BFGS: 321 17:07:58 -74.783860 0.000002 BFGS: 322 17:07:58 -74.783860 0.000002 BFGS: 323 17:07:58 -74.783860 0.000002 BFGS: 324 17:07:58 -74.783860 0.000002 BFGS: 325 17:07:58 -74.783860 0.000002 BFGS: 326 17:07:59 -74.783860 0.000003 BFGS: 327 17:07:59 -74.783860 0.000004 BFGS: 328 17:07:59 -74.783860 0.000006 BFGS: 329 17:07:59 -74.783860 0.000007 BFGS: 330 17:07:59 -74.783860 0.000008 BFGS: 331 17:07:59 -74.783860 0.000005 BFGS: 332 17:07:59 -74.783860 0.000003 BFGS: 333 17:07:59 -74.783860 0.000001 BFGS: 334 17:07:59 -74.783860 0.000001 BFGS: 335 17:07:59 -74.783860 0.000000 BFGS: 336 17:07:59 -74.783860 0.000000 BFGS: 337 17:07:59 -74.783860 0.000000 Minimization converged after 337 steps. Maximum force component: 4.132869122768773e-09 eV/Angstrom Maximum stress component: 6.7828731730927234e-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([[11.170866902817354, 0.1620432445391753, -0.06537851314041265], [-2.734972232884029, 11.07800065905156, 0.012449417483861582], [-0.832449172221766, -0.8526998441772345, 7.202570691844644]]) forces = [[-4.13286912e-09 1.43393774e-09 1.18443691e-09] [ 4.13286912e-09 -1.43393774e-09 -1.18443691e-09] [-8.68478368e-10 -1.60973505e-09 -3.59606966e-09] [ 8.68478368e-10 1.60973505e-09 3.59606966e-09] [ 2.91156620e-10 2.80395429e-10 -4.56051577e-10] [-2.91156620e-10 -2.80395429e-10 4.56051577e-10] [-6.06841887e-10 -2.57384148e-10 -6.39222919e-10] [ 6.06841887e-10 2.57384148e-10 6.39222919e-10] [-9.10213437e-10 7.77979326e-10 -1.66639412e-09] [ 9.10213437e-10 -7.77979326e-10 1.66639412e-09] [-1.55381646e-10 -1.00221563e-09 -3.76055037e-10] [ 1.55381646e-10 1.00221563e-09 3.76055037e-10] [-1.19977904e-09 -1.50762077e-10 -3.09768387e-10] [ 1.19977904e-09 1.50762077e-10 3.09768387e-10] [ 1.43043123e-09 4.22255773e-10 8.08260597e-13] [-1.43043123e-09 -4.22255773e-10 -8.08260597e-13] [ 1.58736965e-09 2.29658153e-11 -3.29747440e-09] [-1.58736965e-09 -2.29658153e-11 3.29747440e-09] [-3.87933243e-10 -8.00065117e-10 1.21034154e-09] [ 3.87933243e-10 8.00065117e-10 -1.21034154e-09] [ 6.03093708e-10 6.91347333e-10 1.48766176e-10] [-6.03093708e-10 -6.91347333e-10 -1.48766176e-10] [-1.21399965e-09 1.35178050e-09 1.07441442e-09] [ 1.21399965e-09 -1.35178050e-09 -1.07441442e-09] [-8.52248287e-10 8.57002496e-10 -9.09973184e-10] [ 8.52248287e-10 -8.57002496e-10 9.09973184e-10] [ 1.22728619e-10 5.12480123e-10 4.03078932e-10] [-1.22728619e-10 -5.12480123e-10 -4.03078932e-10] [-1.04816633e-10 3.70172292e-12 -1.10803052e-11] [ 1.04816633e-10 -3.70172292e-12 1.10803052e-11] [ 4.19235718e-10 9.94232752e-10 -5.59810448e-10] [-4.19235718e-10 -9.94232752e-10 5.59810448e-10] [ 1.72810322e-09 -1.34962427e-09 -1.40249744e-09] [-1.72810322e-09 1.34962427e-09 1.40249744e-09] [ 5.62060660e-10 -2.09725829e-09 -1.12320442e-10] [-5.62060660e-10 2.09725829e-09 1.12320442e-10] [-1.65721439e-09 -5.24197850e-10 1.42018701e-09] [ 1.65721439e-09 5.24197850e-10 -1.42018701e-09] [ 9.57732621e-10 2.24503402e-10 1.21726410e-09] [-9.57732621e-10 -2.24503402e-10 -1.21726410e-09] [ 3.74298160e-09 2.82683448e-10 -9.19474717e-10] [-3.74298160e-09 -2.82683448e-10 9.19474717e-10] [-4.59160680e-10 -1.87642303e-10 2.67967086e-09] [ 4.59160680e-10 1.87642303e-10 -2.67967086e-09] [ 2.56355844e-10 1.44375396e-09 3.30379184e-09] [-2.56355844e-10 -1.44375396e-09 -3.30379184e-09] [ 8.54286264e-10 4.22088197e-10 2.37314247e-09] [-8.54286264e-10 -4.22088197e-10 -2.37314247e-09]] stress = [ 1.04903601e-13 4.50461215e-12 -6.78287317e-12 5.32939318e-14 -9.40357010e-13 -4.38842277e-12] energy per atom = -1.557997080398721 =============================================== ==== 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 17:08:04 -51.610380 4.575400 BFGS: 1 17:08:04 -54.321083 3.543515 BFGS: 2 17:08:05 -56.574648 2.650044 BFGS: 3 17:08:05 -58.252891 1.928048 BFGS: 4 17:08:05 -59.344145 1.452373 BFGS: 5 17:08:05 -59.996926 1.269637 BFGS: 6 17:08:06 -60.457987 1.270809 BFGS: 7 17:08:06 -60.891929 1.323669 BFGS: 8 17:08:06 -61.340314 1.617949 BFGS: 9 17:08:06 -61.800311 1.794817 BFGS: 10 17:08:07 -62.259956 1.817530 BFGS: 11 17:08:07 -62.708589 1.716124 BFGS: 12 17:08:07 -63.148786 1.471471 BFGS: 13 17:08:07 -63.608255 1.064297 BFGS: 14 17:08:07 -64.160400 0.940257 BFGS: 15 17:08:08 -64.652338 0.727985 BFGS: 16 17:08:08 -64.956141 0.564614 BFGS: 17 17:08:08 -65.063169 0.468281 BFGS: 18 17:08:09 -65.130211 0.254166 BFGS: 19 17:08:09 -65.169364 0.138867 BFGS: 20 17:08:09 -65.180916 0.103077 BFGS: 21 17:08:09 -65.186726 0.087547 BFGS: 22 17:08:10 -65.191661 0.064136 BFGS: 23 17:08:10 -65.194760 0.051902 BFGS: 24 17:08:10 -65.196622 0.044795 BFGS: 25 17:08:10 -65.197913 0.043954 BFGS: 26 17:08:11 -65.198910 0.028541 BFGS: 27 17:08:11 -65.199418 0.023743 BFGS: 28 17:08:11 -65.199578 0.022479 BFGS: 29 17:08:11 -65.199658 0.021214 BFGS: 30 17:08:11 -65.199756 0.019511 BFGS: 31 17:08:12 -65.199859 0.018094 BFGS: 32 17:08:12 -65.199956 0.017561 BFGS: 33 17:08:12 -65.200068 0.017893 BFGS: 34 17:08:12 -65.200249 0.019143 BFGS: 35 17:08:12 -65.200544 0.021522 BFGS: 36 17:08:13 -65.200899 0.024374 BFGS: 37 17:08:13 -65.201167 0.026005 BFGS: 38 17:08:13 -65.201337 0.026110 BFGS: 39 17:08:13 -65.201525 0.025562 BFGS: 40 17:08:14 -65.201873 0.024496 BFGS: 41 17:08:14 -65.202471 0.033375 BFGS: 42 17:08:14 -65.203301 0.043919 BFGS: 43 17:08:14 -65.204228 0.049430 BFGS: 44 17:08:15 -65.205210 0.046651 BFGS: 45 17:08:15 -65.206319 0.047128 BFGS: 46 17:08:15 -65.207503 0.055245 BFGS: 47 17:08:15 -65.208706 0.057208 BFGS: 48 17:08:15 -65.209871 0.055238 BFGS: 49 17:08:16 -65.210971 0.051142 BFGS: 50 17:08:16 -65.212009 0.054523 BFGS: 51 17:08:16 -65.213010 0.061353 BFGS: 52 17:08:16 -65.214000 0.067400 BFGS: 53 17:08:16 -65.215022 0.072608 BFGS: 54 17:08:17 -65.216091 0.076939 BFGS: 55 17:08:17 -65.217226 0.080412 BFGS: 56 17:08:17 -65.218444 0.083053 BFGS: 57 17:08:17 -65.219766 0.084868 BFGS: 58 17:08:17 -65.221214 0.085836 BFGS: 59 17:08:17 -65.222814 0.085894 BFGS: 60 17:08:18 -65.224600 0.084927 BFGS: 61 17:08:18 -65.226614 0.082753 BFGS: 62 17:08:18 -65.228906 0.079103 BFGS: 63 17:08:18 -65.231537 0.081509 BFGS: 64 17:08:18 -65.234592 0.083749 BFGS: 65 17:08:19 -65.238149 0.084907 BFGS: 66 17:08:19 -65.242305 0.084317 BFGS: 67 17:08:19 -65.247009 0.083565 BFGS: 68 17:08:19 -65.252444 0.079546 BFGS: 69 17:08:19 -65.256107 0.085014 BFGS: 70 17:08:20 -65.262261 0.115652 BFGS: 71 17:08:20 -65.267096 0.128752 BFGS: 72 17:08:20 -65.272640 0.120617 BFGS: 73 17:08:20 -65.279848 0.093183 BFGS: 74 17:08:20 -65.286443 0.078424 BFGS: 75 17:08:20 -65.292716 0.077467 BFGS: 76 17:08:20 -65.298971 0.074674 BFGS: 77 17:08:20 -65.303446 0.065009 BFGS: 78 17:08:20 -65.304716 0.060673 BFGS: 79 17:08:20 -65.307657 0.049787 BFGS: 80 17:08:21 -65.309606 0.047926 BFGS: 81 17:08:21 -65.311388 0.036351 BFGS: 82 17:08:21 -65.312074 0.030022 BFGS: 83 17:08:21 -65.312449 0.028444 BFGS: 84 17:08:21 -65.312817 0.025111 BFGS: 85 17:08:21 -65.313465 0.026157 BFGS: 86 17:08:21 -65.314021 0.032662 BFGS: 87 17:08:21 -65.314528 0.030159 BFGS: 88 17:08:21 -65.315021 0.028858 BFGS: 89 17:08:21 -65.315599 0.026831 BFGS: 90 17:08:21 -65.316159 0.040521 BFGS: 91 17:08:22 -65.316606 0.043564 BFGS: 92 17:08:22 -65.316952 0.032045 BFGS: 93 17:08:22 -65.317255 0.026434 BFGS: 94 17:08:22 -65.317510 0.018119 BFGS: 95 17:08:22 -65.317700 0.020625 BFGS: 96 17:08:22 -65.317846 0.020972 BFGS: 97 17:08:22 -65.317979 0.015520 BFGS: 98 17:08:22 -65.318093 0.013277 BFGS: 99 17:08:22 -65.318182 0.011553 BFGS: 100 17:08:23 -65.318260 0.012999 BFGS: 101 17:08:23 -65.318356 0.013673 BFGS: 102 17:08:23 -65.318490 0.014679 BFGS: 103 17:08:23 -65.318656 0.018165 BFGS: 104 17:08:23 -65.318821 0.020348 BFGS: 105 17:08:23 -65.318955 0.016904 BFGS: 106 17:08:23 -65.319061 0.015729 BFGS: 107 17:08:23 -65.319150 0.015887 BFGS: 108 17:08:23 -65.319228 0.014408 BFGS: 109 17:08:23 -65.319289 0.009450 BFGS: 110 17:08:23 -65.319332 0.008673 BFGS: 111 17:08:23 -65.319362 0.007979 BFGS: 112 17:08:24 -65.319386 0.006814 BFGS: 113 17:08:24 -65.319407 0.006089 BFGS: 114 17:08:24 -65.319428 0.005595 BFGS: 115 17:08:24 -65.319449 0.005995 BFGS: 116 17:08:24 -65.319472 0.007194 BFGS: 117 17:08:24 -65.319499 0.006916 BFGS: 118 17:08:24 -65.319528 0.007095 BFGS: 119 17:08:24 -65.319551 0.005493 BFGS: 120 17:08:24 -65.319568 0.005313 BFGS: 121 17:08:24 -65.319583 0.005637 BFGS: 122 17:08:24 -65.319600 0.005293 BFGS: 123 17:08:24 -65.319618 0.005258 BFGS: 124 17:08:24 -65.319634 0.005694 BFGS: 125 17:08:24 -65.319647 0.004947 BFGS: 126 17:08:25 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0.002012 BFGS: 433 17:08:50 -65.332878 0.001851 BFGS: 434 17:08:50 -65.332880 0.001712 BFGS: 435 17:08:50 -65.332884 0.001703 BFGS: 436 17:08:50 -65.332888 0.002052 BFGS: 437 17:08:50 -65.332894 0.002717 BFGS: 438 17:08:50 -65.332901 0.003100 BFGS: 439 17:08:50 -65.332911 0.004050 BFGS: 440 17:08:50 -65.332923 0.004856 BFGS: 441 17:08:50 -65.332938 0.005717 BFGS: 442 17:08:50 -65.332956 0.005314 BFGS: 443 17:08:51 -65.332979 0.006525 BFGS: 444 17:08:51 -65.333009 0.007874 BFGS: 445 17:08:51 -65.333048 0.008102 BFGS: 446 17:08:51 -65.333096 0.007815 BFGS: 447 17:08:51 -65.333153 0.008419 BFGS: 448 17:08:51 -65.333221 0.007965 BFGS: 449 17:08:51 -65.333301 0.011468 BFGS: 450 17:08:51 -65.333375 0.011476 BFGS: 451 17:08:51 -65.333465 0.008310 BFGS: 452 17:08:51 -65.333515 0.006414 BFGS: 453 17:08:51 -65.333557 0.005336 BFGS: 454 17:08:51 -65.333578 0.003705 BFGS: 455 17:08:51 -65.333591 0.002814 BFGS: 456 17:08:51 -65.333598 0.001951 BFGS: 457 17:08:51 -65.333600 0.001298 BFGS: 458 17:08:51 -65.333602 0.000777 BFGS: 459 17:08:51 -65.333602 0.000415 BFGS: 460 17:08:52 -65.333602 0.000187 BFGS: 461 17:08:52 -65.333602 0.000118 BFGS: 462 17:08:52 -65.333602 0.000069 BFGS: 463 17:08:52 -65.333602 0.000038 BFGS: 464 17:08:52 -65.333602 0.000023 BFGS: 465 17:08:52 -65.333602 0.000014 BFGS: 466 17:08:52 -65.333602 0.000008 BFGS: 467 17:08:52 -65.333602 0.000005 BFGS: 468 17:08:52 -65.333602 0.000003 BFGS: 469 17:08:52 -65.333602 0.000002 BFGS: 470 17:08:52 -65.333602 0.000001 BFGS: 471 17:08:52 -65.333602 0.000001 BFGS: 472 17:08:52 -65.333602 0.000000 BFGS: 473 17:08:52 -65.333602 0.000000 BFGS: 474 17:08:52 -65.333602 0.000000 BFGS: 475 17:08:52 -65.333602 0.000000 BFGS: 476 17:08:53 -65.333602 0.000000 BFGS: 477 17:08:53 -65.333602 0.000000 BFGS: 478 17:08:53 -65.333602 0.000000 BFGS: 479 17:08:53 -65.333602 0.000000 BFGS: 480 17:08:53 -65.333602 0.000000 BFGS: 481 17:08:53 -65.333602 0.000000 Minimization converged after 481 steps. Maximum force component: 1.0680853169317093e-08 eV/Angstrom Maximum stress component: 1.1285777055037447e-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([[13.410948660527477, -0.09210105751690732, 1.1644359198266039], [-0.976418183899331, 13.060481696471022, -0.07157471464360765], [0.6576703107947109, -1.0140835599148779, 9.070663332141622]]) forces = [[-3.34696830e-10 1.67135308e-09 -7.16336202e-09] [ 3.34696830e-10 -1.67135308e-09 7.16336202e-09] [-1.42443907e-10 4.88186698e-11 3.88793329e-10] [ 1.42443907e-10 -4.88186698e-11 -3.88793329e-10] [ 1.76686465e-09 -1.03290697e-09 5.15283815e-09] [-1.76686465e-09 1.03290697e-09 -5.15283815e-09] [ 3.10064218e-10 -6.39681787e-10 -1.55621494e-10] [-3.10064218e-10 6.39681787e-10 1.55621494e-10] [ 5.29101158e-09 1.12523152e-10 -2.56273458e-09] [-5.29101158e-09 -1.12523152e-10 2.56273458e-09] [ 6.64912049e-10 1.78137395e-09 -5.13852241e-09] [-6.64912049e-10 -1.78137395e-09 5.13852241e-09] [-2.14028646e-09 -1.29213983e-09 -4.94012825e-10] [ 2.14028646e-09 1.29213983e-09 4.94012825e-10] [-6.06076958e-09 6.63940713e-10 2.64760466e-09] [ 6.06076958e-09 -6.63940713e-10 -2.64760466e-09] [ 8.64833617e-10 -1.78424942e-09 3.62421759e-09] [-8.64833617e-10 1.78424942e-09 -3.62421759e-09] [ 7.44600373e-10 -9.98662406e-10 -1.82353880e-09] [-7.44600373e-10 9.98662406e-10 1.82353880e-09] [ 1.96290004e-09 1.53594363e-09 -5.43508718e-09] [-1.96290004e-09 -1.53594363e-09 5.43508718e-09] [-1.13331360e-09 5.91673612e-10 4.75965304e-09] [ 1.13331360e-09 -5.91673612e-10 -4.75965304e-09] [ 4.19817980e-09 2.40025591e-10 -1.92737437e-09] [-4.19817980e-09 -2.40025591e-10 1.92737437e-09] [-3.18848636e-10 9.59641673e-10 2.87692483e-09] [ 3.18848636e-10 -9.59641673e-10 -2.87692483e-09] [-3.01040121e-10 1.56862473e-09 -2.57627967e-09] [ 3.01040121e-10 -1.56862473e-09 2.57627967e-09] [-1.07486100e-09 -2.32225879e-09 3.52232167e-09] [ 1.07486100e-09 2.32225879e-09 -3.52232167e-09] [-5.56160409e-09 -1.59714175e-09 -2.91926287e-09] [ 5.56160409e-09 1.59714175e-09 2.91926287e-09] [ 2.51495760e-09 -1.28056815e-09 -3.08358448e-09] [-2.51495760e-09 1.28056815e-09 3.08358448e-09] [ 4.72612095e-09 2.21283963e-09 -8.29631718e-09] [-4.72612095e-09 -2.21283963e-09 8.29631718e-09] [-1.14214621e-09 -1.97565114e-09 1.06808532e-08] [ 1.14214621e-09 1.97565114e-09 -1.06808532e-08] [-1.30960649e-09 1.48721528e-09 2.35367118e-10] [ 1.30960649e-09 -1.48721528e-09 -2.35367118e-10] [-4.24332296e-10 2.26582108e-09 -7.35647918e-10] [ 4.24332296e-10 -2.26582108e-09 7.35647918e-10] [ 2.20931756e-09 -5.94652196e-10 -2.32423291e-09] [-2.20931756e-09 5.94652196e-10 2.32423291e-09] [-3.50232665e-09 -1.65609403e-09 9.75953760e-09] [ 3.50232665e-09 1.65609403e-09 -9.75953760e-09]] stress = [-1.12857771e-11 -4.89480092e-12 -1.05728153e-11 -3.08158552e-12 -5.22262913e-12 -1.02219403e-11] energy per atom = -1.3611167088462819 =============================================== ==== 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 17:08:59 -74.191641 0.994329 BFGS: 1 17:08:59 -74.269679 0.821014 BFGS: 2 17:08:59 -74.404609 0.246045 BFGS: 3 17:08:59 -74.418149 0.320124 BFGS: 4 17:08:59 -74.447440 0.356250 BFGS: 5 17:08:59 -74.478498 0.252870 BFGS: 6 17:08:59 -74.501598 0.202283 BFGS: 7 17:08:59 -74.515769 0.206829 BFGS: 8 17:08:59 -74.528863 0.208703 BFGS: 9 17:08:59 -74.544550 0.223919 BFGS: 10 17:09:00 -74.559290 0.162637 BFGS: 11 17:09:00 -74.570020 0.182084 BFGS: 12 17:09:00 -74.580268 0.195494 BFGS: 13 17:09:00 -74.591747 0.178446 BFGS: 14 17:09:00 -74.602876 0.156112 BFGS: 15 17:09:00 -74.613062 0.154008 BFGS: 16 17:09:00 -74.622830 0.164053 BFGS: 17 17:09:00 -74.633172 0.170279 BFGS: 18 17:09:00 -74.645122 0.180402 BFGS: 19 17:09:00 -74.656227 0.166910 BFGS: 20 17:09:00 -74.665322 0.154419 BFGS: 21 17:09:00 -74.675753 0.198062 BFGS: 22 17:09:00 -74.688896 0.205670 BFGS: 23 17:09:00 -74.702461 0.179719 BFGS: 24 17:09:01 -74.716045 0.192794 BFGS: 25 17:09:01 -74.728595 0.195917 BFGS: 26 17:09:01 -74.739485 0.184812 BFGS: 27 17:09:01 -74.748658 0.163275 BFGS: 28 17:09:01 -74.756639 0.136275 BFGS: 29 17:09:01 -74.764188 0.136748 BFGS: 30 17:09:01 -74.771978 0.138795 BFGS: 31 17:09:01 -74.780346 0.120490 BFGS: 32 17:09:01 -74.786530 0.124136 BFGS: 33 17:09:02 -74.792573 0.101206 BFGS: 34 17:09:02 -74.797876 0.091737 BFGS: 35 17:09:02 -74.803822 0.105503 BFGS: 36 17:09:02 -74.809250 0.098014 BFGS: 37 17:09:02 -74.813751 0.108309 BFGS: 38 17:09:02 -74.817803 0.119694 BFGS: 39 17:09:03 -74.822482 0.110454 BFGS: 40 17:09:03 -74.827299 0.111954 BFGS: 41 17:09:03 -74.831172 0.095951 BFGS: 42 17:09:03 -74.834289 0.095540 BFGS: 43 17:09:04 -74.837562 0.074219 BFGS: 44 17:09:04 -74.841187 0.076765 BFGS: 45 17:09:04 -74.844573 0.081821 BFGS: 46 17:09:04 -74.847333 0.090098 BFGS: 47 17:09:05 -74.849853 0.078759 BFGS: 48 17:09:05 -74.852512 0.061413 BFGS: 49 17:09:05 -74.855035 0.056561 BFGS: 50 17:09:05 -74.856993 0.057503 BFGS: 51 17:09:05 -74.858545 0.055744 BFGS: 52 17:09:06 -74.860047 0.062610 BFGS: 53 17:09:06 -74.861538 0.058408 BFGS: 54 17:09:06 -74.862784 0.049261 BFGS: 55 17:09:06 -74.863788 0.041719 BFGS: 56 17:09:06 -74.864766 0.038738 BFGS: 57 17:09:06 -74.865778 0.035848 BFGS: 58 17:09:06 -74.866643 0.043790 BFGS: 59 17:09:07 -74.867335 0.038753 BFGS: 60 17:09:07 -74.868035 0.035701 BFGS: 61 17:09:07 -74.868893 0.037222 BFGS: 62 17:09:07 -74.869794 0.036141 BFGS: 63 17:09:07 -74.870543 0.041393 BFGS: 64 17:09:07 -74.871156 0.042389 BFGS: 65 17:09:07 -74.871800 0.039796 BFGS: 66 17:09:07 -74.872493 0.033334 BFGS: 67 17:09:07 -74.873074 0.032679 BFGS: 68 17:09:07 -74.873502 0.032304 BFGS: 69 17:09:07 -74.873915 0.031378 BFGS: 70 17:09:07 -74.874451 0.033747 BFGS: 71 17:09:07 -74.875109 0.036937 BFGS: 72 17:09:07 -74.875785 0.040619 BFGS: 73 17:09:07 -74.876439 0.037108 BFGS: 74 17:09:07 -74.877182 0.033028 BFGS: 75 17:09:08 -74.878102 0.045186 BFGS: 76 17:09:08 -74.879102 0.046214 BFGS: 77 17:09:08 -74.880029 0.045971 BFGS: 78 17:09:08 -74.880847 0.048883 BFGS: 79 17:09:08 -74.881559 0.041487 BFGS: 80 17:09:08 -74.882144 0.032814 BFGS: 81 17:09:08 -74.882605 0.027938 BFGS: 82 17:09:08 -74.882994 0.036174 BFGS: 83 17:09:08 -74.883370 0.033874 BFGS: 84 17:09:08 -74.883704 0.023309 BFGS: 85 17:09:08 -74.883952 0.021189 BFGS: 86 17:09:08 -74.884155 0.022310 BFGS: 87 17:09:08 -74.884381 0.026013 BFGS: 88 17:09:08 -74.884635 0.024860 BFGS: 89 17:09:09 -74.884860 0.020170 BFGS: 90 17:09:09 -74.885029 0.020747 BFGS: 91 17:09:09 -74.885181 0.020653 BFGS: 92 17:09:09 -74.885360 0.023945 BFGS: 93 17:09:09 -74.885558 0.018835 BFGS: 94 17:09:09 -74.885753 0.022846 BFGS: 95 17:09:09 -74.885956 0.023989 BFGS: 96 17:09:09 -74.886212 0.022308 BFGS: 97 17:09:09 -74.886531 0.028140 BFGS: 98 17:09:09 -74.886843 0.022612 BFGS: 99 17:09:09 -74.887083 0.022274 BFGS: 100 17:09:10 -74.887277 0.018346 BFGS: 101 17:09:10 -74.887474 0.016231 BFGS: 102 17:09:10 -74.887654 0.017163 BFGS: 103 17:09:10 -74.887777 0.016175 BFGS: 104 17:09:10 -74.887854 0.011261 BFGS: 105 17:09:10 -74.887921 0.009529 BFGS: 106 17:09:10 -74.887989 0.010209 BFGS: 107 17:09:10 -74.888050 0.013272 BFGS: 108 17:09:10 -74.888105 0.012778 BFGS: 109 17:09:10 -74.888164 0.009837 BFGS: 110 17:09:10 -74.888232 0.009784 BFGS: 111 17:09:11 -74.888293 0.010980 BFGS: 112 17:09:11 -74.888339 0.009813 BFGS: 113 17:09:11 -74.888377 0.009578 BFGS: 114 17:09:11 -74.888420 0.009196 BFGS: 115 17:09:11 -74.888463 0.010136 BFGS: 116 17:09:11 -74.888498 0.008523 BFGS: 117 17:09:11 -74.888527 0.007606 BFGS: 118 17:09:11 -74.888561 0.007666 BFGS: 119 17:09:11 -74.888600 0.008446 BFGS: 120 17:09:11 -74.888635 0.007350 BFGS: 121 17:09:11 -74.888659 0.007122 BFGS: 122 17:09:11 -74.888678 0.005525 BFGS: 123 17:09:11 -74.888703 0.006548 BFGS: 124 17:09:11 -74.888732 0.007245 BFGS: 125 17:09:11 -74.888758 0.006002 BFGS: 126 17:09:11 -74.888777 0.006773 BFGS: 127 17:09:12 -74.888796 0.007112 BFGS: 128 17:09:12 -74.888820 0.007826 BFGS: 129 17:09:12 -74.888850 0.007793 BFGS: 130 17:09:12 -74.888878 0.007218 BFGS: 131 17:09:12 -74.888902 0.006821 BFGS: 132 17:09:12 -74.888924 0.007202 BFGS: 133 17:09:12 -74.888946 0.006164 BFGS: 134 17:09:12 -74.888964 0.005284 BFGS: 135 17:09:12 -74.888980 0.006149 BFGS: 136 17:09:12 -74.888997 0.006222 BFGS: 137 17:09:12 -74.889020 0.007281 BFGS: 138 17:09:12 -74.889045 0.006893 BFGS: 139 17:09:12 -74.889067 0.006817 BFGS: 140 17:09:12 -74.889087 0.007812 BFGS: 141 17:09:12 -74.889107 0.007028 BFGS: 142 17:09:12 -74.889128 0.009005 BFGS: 143 17:09:13 -74.889146 0.008091 BFGS: 144 17:09:13 -74.889161 0.005184 BFGS: 145 17:09:13 -74.889174 0.004836 BFGS: 146 17:09:13 -74.889187 0.006061 BFGS: 147 17:09:13 -74.889198 0.005702 BFGS: 148 17:09:13 -74.889206 0.003687 BFGS: 149 17:09:13 -74.889212 0.003876 BFGS: 150 17:09:13 -74.889220 0.004117 BFGS: 151 17:09:13 -74.889228 0.003727 BFGS: 152 17:09:13 -74.889234 0.003438 BFGS: 153 17:09:13 -74.889240 0.002911 BFGS: 154 17:09:13 -74.889245 0.002991 BFGS: 155 17:09:13 -74.889251 0.002808 BFGS: 156 17:09:13 -74.889256 0.002761 BFGS: 157 17:09:13 -74.889261 0.003036 BFGS: 158 17:09:13 -74.889265 0.003016 BFGS: 159 17:09:14 -74.889271 0.003231 BFGS: 160 17:09:14 -74.889279 0.003151 BFGS: 161 17:09:14 -74.889286 0.004306 BFGS: 162 17:09:14 -74.889292 0.004146 BFGS: 163 17:09:14 -74.889299 0.003798 BFGS: 164 17:09:14 -74.889305 0.003585 BFGS: 165 17:09:14 -74.889310 0.003199 BFGS: 166 17:09:14 -74.889314 0.002977 BFGS: 167 17:09:14 -74.889317 0.002862 BFGS: 168 17:09:14 -74.889320 0.002194 BFGS: 169 17:09:14 -74.889323 0.002134 BFGS: 170 17:09:14 -74.889324 0.001724 BFGS: 171 17:09:14 -74.889325 0.001699 BFGS: 172 17:09:14 -74.889327 0.001995 BFGS: 173 17:09:14 -74.889329 0.002088 BFGS: 174 17:09:14 -74.889331 0.001966 BFGS: 175 17:09:15 -74.889333 0.001906 BFGS: 176 17:09:15 -74.889335 0.002236 BFGS: 177 17:09:15 -74.889338 0.002231 BFGS: 178 17:09:15 -74.889340 0.002338 BFGS: 179 17:09:15 -74.889343 0.001879 BFGS: 180 17:09:15 -74.889344 0.001957 BFGS: 181 17:09:15 -74.889346 0.001941 BFGS: 182 17:09:15 -74.889348 0.001648 BFGS: 183 17:09:15 -74.889349 0.001792 BFGS: 184 17:09:15 -74.889350 0.001711 BFGS: 185 17:09:15 -74.889351 0.001637 BFGS: 186 17:09:15 -74.889352 0.001492 BFGS: 187 17:09:15 -74.889352 0.001241 BFGS: 188 17:09:15 -74.889353 0.001525 BFGS: 189 17:09:15 -74.889354 0.001481 BFGS: 190 17:09:15 -74.889356 0.001577 BFGS: 191 17:09:15 -74.889357 0.001363 BFGS: 192 17:09:15 -74.889358 0.000942 BFGS: 193 17:09:15 -74.889358 0.000930 BFGS: 194 17:09:16 -74.889358 0.000977 BFGS: 195 17:09:16 -74.889358 0.000765 BFGS: 196 17:09:16 -74.889359 0.000581 BFGS: 197 17:09:16 -74.889359 0.000783 BFGS: 198 17:09:16 -74.889359 0.001043 BFGS: 199 17:09:16 -74.889360 0.001200 BFGS: 200 17:09:16 -74.889360 0.001048 BFGS: 201 17:09:16 -74.889360 0.000881 BFGS: 202 17:09:16 -74.889361 0.000833 BFGS: 203 17:09:16 -74.889361 0.000929 BFGS: 204 17:09:16 -74.889361 0.000844 BFGS: 205 17:09:16 -74.889362 0.000732 BFGS: 206 17:09:16 -74.889362 0.000583 BFGS: 207 17:09:16 -74.889362 0.000543 BFGS: 208 17:09:16 -74.889362 0.000631 BFGS: 209 17:09:16 -74.889362 0.000724 BFGS: 210 17:09:16 -74.889363 0.000708 BFGS: 211 17:09:16 -74.889363 0.000772 BFGS: 212 17:09:16 -74.889363 0.000721 BFGS: 213 17:09:16 -74.889363 0.000657 BFGS: 214 17:09:17 -74.889364 0.000644 BFGS: 215 17:09:17 -74.889364 0.000501 BFGS: 216 17:09:17 -74.889364 0.000509 BFGS: 217 17:09:17 -74.889364 0.000498 BFGS: 218 17:09:17 -74.889364 0.000419 BFGS: 219 17:09:17 -74.889364 0.000394 BFGS: 220 17:09:17 -74.889364 0.000385 BFGS: 221 17:09:17 -74.889364 0.000461 BFGS: 222 17:09:17 -74.889364 0.000517 BFGS: 223 17:09:17 -74.889365 0.000569 BFGS: 224 17:09:17 -74.889365 0.000584 BFGS: 225 17:09:17 -74.889365 0.000406 BFGS: 226 17:09:17 -74.889365 0.000375 BFGS: 227 17:09:17 -74.889365 0.000322 BFGS: 228 17:09:17 -74.889365 0.000293 BFGS: 229 17:09:17 -74.889365 0.000255 BFGS: 230 17:09:17 -74.889365 0.000241 BFGS: 231 17:09:17 -74.889365 0.000231 BFGS: 232 17:09:17 -74.889365 0.000269 BFGS: 233 17:09:17 -74.889365 0.000287 BFGS: 234 17:09:17 -74.889365 0.000281 BFGS: 235 17:09:18 -74.889365 0.000348 BFGS: 236 17:09:18 -74.889365 0.000402 BFGS: 237 17:09:18 -74.889365 0.000328 BFGS: 238 17:09:18 -74.889365 0.000311 BFGS: 239 17:09:18 -74.889365 0.000274 BFGS: 240 17:09:18 -74.889365 0.000232 BFGS: 241 17:09:18 -74.889365 0.000185 BFGS: 242 17:09:18 -74.889365 0.000186 BFGS: 243 17:09:18 -74.889365 0.000164 BFGS: 244 17:09:18 -74.889365 0.000138 BFGS: 245 17:09:18 -74.889366 0.000137 BFGS: 246 17:09:18 -74.889366 0.000149 BFGS: 247 17:09:18 -74.889366 0.000148 BFGS: 248 17:09:18 -74.889366 0.000178 BFGS: 249 17:09:18 -74.889366 0.000182 BFGS: 250 17:09:18 -74.889366 0.000170 BFGS: 251 17:09:18 -74.889366 0.000176 BFGS: 252 17:09:18 -74.889366 0.000155 BFGS: 253 17:09:18 -74.889366 0.000143 BFGS: 254 17:09:18 -74.889366 0.000141 BFGS: 255 17:09:18 -74.889366 0.000157 BFGS: 256 17:09:18 -74.889366 0.000177 BFGS: 257 17:09:19 -74.889366 0.000163 BFGS: 258 17:09:19 -74.889366 0.000124 BFGS: 259 17:09:19 -74.889366 0.000102 BFGS: 260 17:09:19 -74.889366 0.000109 BFGS: 261 17:09:19 -74.889366 0.000106 BFGS: 262 17:09:19 -74.889366 0.000100 BFGS: 263 17:09:19 -74.889366 0.000098 BFGS: 264 17:09:19 -74.889366 0.000097 BFGS: 265 17:09:19 -74.889366 0.000095 BFGS: 266 17:09:19 -74.889366 0.000094 BFGS: 267 17:09:19 -74.889366 0.000091 BFGS: 268 17:09:19 -74.889366 0.000088 BFGS: 269 17:09:19 -74.889366 0.000086 BFGS: 270 17:09:19 -74.889366 0.000083 BFGS: 271 17:09:19 -74.889366 0.000081 BFGS: 272 17:09:19 -74.889366 0.000112 BFGS: 273 17:09:19 -74.889366 0.000143 BFGS: 274 17:09:19 -74.889366 0.000190 BFGS: 275 17:09:19 -74.889366 0.000177 BFGS: 276 17:09:19 -74.889366 0.000156 BFGS: 277 17:09:20 -74.889366 0.000105 BFGS: 278 17:09:20 -74.889366 0.000062 BFGS: 279 17:09:20 -74.889366 0.000057 BFGS: 280 17:09:20 -74.889366 0.000048 BFGS: 281 17:09:20 -74.889366 0.000059 BFGS: 282 17:09:20 -74.889366 0.000063 BFGS: 283 17:09:20 -74.889366 0.000073 BFGS: 284 17:09:20 -74.889366 0.000081 BFGS: 285 17:09:20 -74.889366 0.000067 BFGS: 286 17:09:20 -74.889366 0.000056 BFGS: 287 17:09:20 -74.889366 0.000049 BFGS: 288 17:09:20 -74.889366 0.000042 BFGS: 289 17:09:20 -74.889366 0.000036 BFGS: 290 17:09:20 -74.889366 0.000041 BFGS: 291 17:09:20 -74.889366 0.000032 BFGS: 292 17:09:20 -74.889366 0.000019 BFGS: 293 17:09:20 -74.889366 0.000012 BFGS: 294 17:09:20 -74.889366 0.000008 BFGS: 295 17:09:20 -74.889366 0.000005 BFGS: 296 17:09:20 -74.889366 0.000005 BFGS: 297 17:09:20 -74.889366 0.000005 BFGS: 298 17:09:20 -74.889366 0.000005 BFGS: 299 17:09:21 -74.889366 0.000006 BFGS: 300 17:09:21 -74.889366 0.000007 BFGS: 301 17:09:21 -74.889366 0.000010 BFGS: 302 17:09:21 -74.889366 0.000011 BFGS: 303 17:09:21 -74.889366 0.000012 BFGS: 304 17:09:21 -74.889366 0.000012 BFGS: 305 17:09:21 -74.889366 0.000010 BFGS: 306 17:09:21 -74.889366 0.000011 BFGS: 307 17:09:21 -74.889366 0.000009 BFGS: 308 17:09:21 -74.889366 0.000009 BFGS: 309 17:09:21 -74.889366 0.000012 BFGS: 310 17:09:21 -74.889366 0.000013 BFGS: 311 17:09:21 -74.889366 0.000014 BFGS: 312 17:09:21 -74.889366 0.000017 BFGS: 313 17:09:21 -74.889366 0.000021 BFGS: 314 17:09:21 -74.889366 0.000018 BFGS: 315 17:09:21 -74.889366 0.000009 BFGS: 316 17:09:21 -74.889366 0.000005 BFGS: 317 17:09:21 -74.889366 0.000005 BFGS: 318 17:09:21 -74.889366 0.000005 BFGS: 319 17:09:21 -74.889366 0.000005 BFGS: 320 17:09:22 -74.889366 0.000005 BFGS: 321 17:09:22 -74.889366 0.000008 BFGS: 322 17:09:22 -74.889366 0.000010 BFGS: 323 17:09:22 -74.889366 0.000011 BFGS: 324 17:09:22 -74.889366 0.000008 BFGS: 325 17:09:22 -74.889366 0.000004 BFGS: 326 17:09:22 -74.889366 0.000003 BFGS: 327 17:09:22 -74.889366 0.000003 BFGS: 328 17:09:22 -74.889366 0.000004 BFGS: 329 17:09:22 -74.889366 0.000005 BFGS: 330 17:09:22 -74.889366 0.000006 BFGS: 331 17:09:22 -74.889366 0.000006 BFGS: 332 17:09:22 -74.889366 0.000009 BFGS: 333 17:09:22 -74.889366 0.000009 BFGS: 334 17:09:22 -74.889366 0.000006 BFGS: 335 17:09:22 -74.889366 0.000003 BFGS: 336 17:09:22 -74.889366 0.000001 BFGS: 337 17:09:22 -74.889366 0.000000 BFGS: 338 17:09:22 -74.889366 0.000000 BFGS: 339 17:09:23 -74.889366 0.000000 BFGS: 340 17:09:23 -74.889366 0.000000 BFGS: 341 17:09:23 -74.889366 0.000000 BFGS: 342 17:09:23 -74.889366 0.000000 BFGS: 343 17:09:23 -74.889366 0.000000 BFGS: 344 17:09:23 -74.889366 0.000000 BFGS: 345 17:09:23 -74.889366 0.000000 BFGS: 346 17:09:23 -74.889366 0.000000 BFGS: 347 17:09:23 -74.889366 0.000000 Minimization converged after 347 steps. Maximum force component: 8.432528901701326e-09 eV/Angstrom Maximum stress component: 9.614645771994651e-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([[12.418670852073243, 0.1005964764888537, 0.009672199295421544], [0.954988778288625, 4.8955277409640265, 0.027375065083989635], [-3.3081449459029137, 0.8246570846729419, 14.422796853489677]]) forces = [[ 1.11961889e-09 -3.84966353e-09 1.66628989e-09] [-1.11961889e-09 3.84966353e-09 -1.66628989e-09] [-9.42135753e-10 -2.48192293e-09 4.97124183e-10] [ 9.42135753e-10 2.48192293e-09 -4.97124183e-10] [-1.00485762e-09 4.53832962e-10 -8.40695444e-11] [ 1.00485762e-09 -4.53832962e-10 8.40695444e-11] [ 1.83099998e-09 -1.11209166e-09 2.67299147e-09] [-1.83099998e-09 1.11209166e-09 -2.67299147e-09] [ 2.74639068e-10 5.59352939e-10 -2.50484928e-09] [-2.74639068e-10 -5.59352939e-10 2.50484928e-09] [ 3.08166418e-09 -1.03246055e-09 -7.79842149e-10] [-3.08166418e-09 1.03246055e-09 7.79842149e-10] [ 3.15963868e-10 -3.28538633e-10 -2.69945200e-10] [-3.15963868e-10 3.28538633e-10 2.69945200e-10] [ 1.59656519e-09 -9.44684000e-10 1.16592676e-10] [-1.59656519e-09 9.44684000e-10 -1.16592676e-10] [-4.11538632e-10 3.55851456e-09 -5.00126353e-10] [ 4.11538632e-10 -3.55851456e-09 5.00126353e-10] [-1.58697804e-09 -2.39173566e-09 -7.83848376e-10] [ 1.58697804e-09 2.39173566e-09 7.83848376e-10] [-2.04686716e-10 -1.17599884e-10 2.42901279e-10] [ 2.04686716e-10 1.17599884e-10 -2.42901279e-10] [ 3.09204627e-10 -1.87019717e-09 -1.15843131e-10] [-3.09204627e-10 1.87019717e-09 1.15843131e-10] [ 2.06652228e-09 4.13425614e-09 5.36963346e-10] [-2.06652228e-09 -4.13425614e-09 -5.36963346e-10] [-3.47214457e-09 1.82630095e-09 8.43252890e-09] [ 3.47214457e-09 -1.82630095e-09 -8.43252890e-09] [-1.50511546e-09 -2.00488711e-09 -8.67292220e-10] [ 1.50511546e-09 2.00488711e-09 8.67292220e-10] [-4.16968448e-09 2.17506584e-09 -2.95357105e-09] [ 4.16968448e-09 -2.17506584e-09 2.95357105e-09] [ 3.83382538e-09 -7.18043996e-11 -3.88276003e-09] [-3.83382538e-09 7.18043996e-11 3.88276003e-09] [-3.13716293e-10 4.55628944e-09 -1.63981177e-09] [ 3.13716293e-10 -4.55628944e-09 1.63981177e-09] [-3.56893556e-09 9.73721358e-10 -1.51275194e-09] [ 3.56893556e-09 -9.73721358e-10 1.51275194e-09] [-8.21580330e-10 -3.75884014e-09 6.87057013e-10] [ 8.21580330e-10 3.75884014e-09 -6.87057013e-10] [-3.77367776e-09 -1.86146964e-09 1.82271015e-09] [ 3.77367776e-09 1.86146964e-09 -1.82271015e-09] [ 4.65374156e-10 -8.84119942e-10 4.35112157e-11] [-4.65374156e-10 8.84119942e-10 -4.35112157e-11] [-2.09987339e-09 2.79545351e-09 -1.05703037e-09] [ 2.09987339e-09 -2.79545351e-09 1.05703037e-09] [-1.45746034e-09 -3.29449522e-09 -7.58786725e-09] [ 1.45746034e-09 3.29449522e-09 7.58786725e-09]] stress = [ 9.61464577e-12 9.18991307e-12 -8.66936824e-12 1.68128490e-13 6.69651192e-12 6.64152531e-12] energy per atom = -1.5601951209552185 =============================================== 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