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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 13:56:32 -319.333898 1.5063 BFGS: 1 13:56:33 -319.702077 0.9114 BFGS: 2 13:56:33 -320.050183 0.8902 BFGS: 3 13:56:33 -320.242307 0.7466 BFGS: 4 13:56:33 -320.335420 0.4043 BFGS: 5 13:56:33 -320.394227 0.3981 BFGS: 6 13:56:33 -320.461781 0.4484 BFGS: 7 13:56:33 -320.523436 0.3774 BFGS: 8 13:56:33 -320.582848 0.3423 BFGS: 9 13:56:34 -320.640704 0.3140 BFGS: 10 13:56:34 -320.696053 0.3206 BFGS: 11 13:56:34 -320.740680 0.3180 BFGS: 12 13:56:34 -320.775506 0.2597 BFGS: 13 13:56:34 -320.805322 0.2391 BFGS: 14 13:56:34 -320.831606 0.2511 BFGS: 15 13:56:34 -320.854824 0.2797 BFGS: 16 13:56:34 -320.877764 0.2983 BFGS: 17 13:56:34 -320.902267 0.2824 BFGS: 18 13:56:34 -320.926956 0.2790 BFGS: 19 13:56:34 -320.947905 0.2169 BFGS: 20 13:56:35 -320.963676 0.1883 BFGS: 21 13:56:35 -320.977815 0.1743 BFGS: 22 13:56:35 -320.992130 0.2211 BFGS: 23 13:56:35 -321.004185 0.1696 BFGS: 24 13:56:35 -321.011319 0.1190 BFGS: 25 13:56:35 -321.015471 0.0961 BFGS: 26 13:56:36 -321.018744 0.1028 BFGS: 27 13:56:36 -321.021868 0.1124 BFGS: 28 13:56:36 -321.024654 0.0753 BFGS: 29 13:56:36 -321.027130 0.0780 BFGS: 30 13:56:36 -321.029531 0.0794 BFGS: 31 13:56:36 -321.032179 0.0828 BFGS: 32 13:56:36 -321.034841 0.0788 BFGS: 33 13:56:36 -321.037263 0.0850 BFGS: 34 13:56:36 -321.039515 0.1005 BFGS: 35 13:56:36 -321.041860 0.0961 BFGS: 36 13:56:36 -321.044269 0.0800 BFGS: 37 13:56:36 -321.046332 0.0651 BFGS: 38 13:56:36 -321.047863 0.0572 BFGS: 39 13:56:36 -321.049106 0.0553 BFGS: 40 13:56:36 -321.050332 0.0492 BFGS: 41 13:56:37 -321.051784 0.0654 BFGS: 42 13:56:37 -321.053493 0.0722 BFGS: 43 13:56:37 -321.055348 0.0764 BFGS: 44 13:56:37 -321.057107 0.0704 BFGS: 45 13:56:37 -321.058539 0.0666 BFGS: 46 13:56:37 -321.059726 0.0811 BFGS: 47 13:56:37 -321.060884 0.0676 BFGS: 48 13:56:37 -321.062208 0.0507 BFGS: 49 13:56:38 -321.063631 0.0546 BFGS: 50 13:56:38 -321.064888 0.0593 BFGS: 51 13:56:38 -321.065891 0.0495 BFGS: 52 13:56:38 -321.066856 0.0547 BFGS: 53 13:56:38 -321.067919 0.0549 BFGS: 54 13:56:38 -321.068931 0.0395 BFGS: 55 13:56:38 -321.069659 0.0317 BFGS: 56 13:56:39 -321.070144 0.0367 BFGS: 57 13:56:39 -321.070540 0.0316 BFGS: 58 13:56:39 -321.070892 0.0325 BFGS: 59 13:56:39 -321.071169 0.0326 BFGS: 60 13:56:39 -321.071407 0.0327 BFGS: 61 13:56:39 -321.071688 0.0326 BFGS: 62 13:56:39 -321.072054 0.0324 BFGS: 63 13:56:39 -321.072461 0.0325 BFGS: 64 13:56:39 -321.072846 0.0325 BFGS: 65 13:56:39 -321.073220 0.0334 BFGS: 66 13:56:40 -321.073641 0.0323 BFGS: 67 13:56:40 -321.074103 0.0315 BFGS: 68 13:56:40 -321.074527 0.0297 BFGS: 69 13:56:40 -321.074897 0.0376 BFGS: 70 13:56:40 -321.075288 0.0352 BFGS: 71 13:56:40 -321.075759 0.0368 BFGS: 72 13:56:40 -321.076242 0.0361 BFGS: 73 13:56:40 -321.076643 0.0278 BFGS: 74 13:56:41 -321.077001 0.0363 BFGS: 75 13:56:41 -321.077443 0.0363 BFGS: 76 13:56:41 -321.078015 0.0391 BFGS: 77 13:56:42 -321.078582 0.0322 BFGS: 78 13:56:42 -321.078995 0.0327 BFGS: 79 13:56:42 -321.079300 0.0292 BFGS: 80 13:56:42 -321.079614 0.0271 BFGS: 81 13:56:43 -321.079964 0.0283 BFGS: 82 13:56:43 -321.080279 0.0247 BFGS: 83 13:56:43 -321.080526 0.0288 BFGS: 84 13:56:43 -321.080732 0.0266 BFGS: 85 13:56:44 -321.080909 0.0172 BFGS: 86 13:56:44 -321.081031 0.0120 BFGS: 87 13:56:44 -321.081105 0.0141 BFGS: 88 13:56:44 -321.081160 0.0119 BFGS: 89 13:56:44 -321.081214 0.0099 BFGS: 90 13:56:44 -321.081262 0.0100 BFGS: 91 13:56:44 -321.081301 0.0084 BFGS: 92 13:56:44 -321.081338 0.0090 BFGS: 93 13:56:45 -321.081379 0.0099 BFGS: 94 13:56:45 -321.081416 0.0092 BFGS: 95 13:56:45 -321.081441 0.0067 BFGS: 96 13:56:45 -321.081459 0.0063 BFGS: 97 13:56:45 -321.081478 0.0067 BFGS: 98 13:56:45 -321.081501 0.0073 BFGS: 99 13:56:45 -321.081521 0.0064 BFGS: 100 13:56:46 -321.081534 0.0047 BFGS: 101 13:56:46 -321.081544 0.0052 BFGS: 102 13:56:46 -321.081554 0.0049 BFGS: 103 13:56:46 -321.081565 0.0049 BFGS: 104 13:56:46 -321.081576 0.0051 BFGS: 105 13:56:46 -321.081588 0.0058 BFGS: 106 13:56:46 -321.081603 0.0055 BFGS: 107 13:56:46 -321.081623 0.0057 BFGS: 108 13:56:46 -321.081645 0.0059 BFGS: 109 13:56:46 -321.081666 0.0060 BFGS: 110 13:56:46 -321.081683 0.0063 BFGS: 111 13:56:46 -321.081703 0.0076 BFGS: 112 13:56:46 -321.081730 0.0091 BFGS: 113 13:56:46 -321.081762 0.0103 BFGS: 114 13:56:46 -321.081790 0.0096 BFGS: 115 13:56:46 -321.081810 0.0078 BFGS: 116 13:56:47 -321.081827 0.0060 BFGS: 117 13:56:47 -321.081844 0.0060 BFGS: 118 13:56:47 -321.081857 0.0058 BFGS: 119 13:56:47 -321.081865 0.0041 BFGS: 120 13:56:47 -321.081870 0.0030 BFGS: 121 13:56:47 -321.081874 0.0034 BFGS: 122 13:56:47 -321.081879 0.0037 BFGS: 123 13:56:47 -321.081883 0.0030 BFGS: 124 13:56:47 -321.081887 0.0024 BFGS: 125 13:56:47 -321.081890 0.0027 BFGS: 126 13:56:48 -321.081893 0.0027 BFGS: 127 13:56:48 -321.081897 0.0025 BFGS: 128 13:56:48 -321.081900 0.0027 BFGS: 129 13:56:48 -321.081903 0.0021 BFGS: 130 13:56:48 -321.081905 0.0023 BFGS: 131 13:56:48 -321.081907 0.0018 BFGS: 132 13:56:49 -321.081908 0.0014 BFGS: 133 13:56:49 -321.081909 0.0011 BFGS: 134 13:56:49 -321.081909 0.0012 BFGS: 135 13:56:49 -321.081910 0.0013 BFGS: 136 13:56:49 -321.081911 0.0014 BFGS: 137 13:56:49 -321.081911 0.0016 BFGS: 138 13:56:50 -321.081912 0.0012 BFGS: 139 13:56:50 -321.081912 0.0011 BFGS: 140 13:56:50 -321.081913 0.0013 BFGS: 141 13:56:50 -321.081913 0.0015 BFGS: 142 13:56:50 -321.081914 0.0019 BFGS: 143 13:56:50 -321.081915 0.0018 BFGS: 144 13:56:50 -321.081916 0.0012 BFGS: 145 13:56:50 -321.081916 0.0014 BFGS: 146 13:56:51 -321.081917 0.0016 BFGS: 147 13:56:51 -321.081918 0.0013 BFGS: 148 13:56:51 -321.081919 0.0013 BFGS: 149 13:56:51 -321.081920 0.0012 BFGS: 150 13:56:51 -321.081921 0.0014 BFGS: 151 13:56:51 -321.081921 0.0013 BFGS: 152 13:56:51 -321.081922 0.0009 BFGS: 153 13:56:51 -321.081922 0.0008 BFGS: 154 13:56:52 -321.081923 0.0009 BFGS: 155 13:56:52 -321.081923 0.0010 BFGS: 156 13:56:52 -321.081924 0.0008 BFGS: 157 13:56:52 -321.081924 0.0007 BFGS: 158 13:56:52 -321.081924 0.0007 BFGS: 159 13:56:52 -321.081924 0.0008 BFGS: 160 13:56:52 -321.081925 0.0010 BFGS: 161 13:56:52 -321.081925 0.0009 BFGS: 162 13:56:53 -321.081925 0.0005 BFGS: 163 13:56:53 -321.081925 0.0004 BFGS: 164 13:56:53 -321.081925 0.0004 BFGS: 165 13:56:54 -321.081925 0.0005 BFGS: 166 13:56:54 -321.081926 0.0005 BFGS: 167 13:56:54 -321.081926 0.0004 BFGS: 168 13:56:54 -321.081926 0.0004 BFGS: 169 13:56:54 -321.081926 0.0003 BFGS: 170 13:56:54 -321.081926 0.0005 BFGS: 171 13:56:54 -321.081926 0.0007 BFGS: 172 13:56:54 -321.081926 0.0006 BFGS: 173 13:56:54 -321.081926 0.0003 BFGS: 174 13:56:54 -321.081926 0.0004 BFGS: 175 13:56:55 -321.081926 0.0004 BFGS: 176 13:56:55 -321.081926 0.0004 BFGS: 177 13:56:55 -321.081926 0.0004 BFGS: 178 13:56:55 -321.081927 0.0003 BFGS: 179 13:56:55 -321.081927 0.0003 BFGS: 180 13:56:55 -321.081927 0.0002 BFGS: 181 13:56:55 -321.081927 0.0003 BFGS: 182 13:56:55 -321.081927 0.0003 BFGS: 183 13:56:55 -321.081927 0.0003 BFGS: 184 13:56:56 -321.081927 0.0003 BFGS: 185 13:56:56 -321.081927 0.0003 BFGS: 186 13:56:56 -321.081927 0.0003 BFGS: 187 13:56:56 -321.081927 0.0002 BFGS: 188 13:56:56 -321.081927 0.0002 BFGS: 189 13:56:56 -321.081927 0.0002 BFGS: 190 13:56:56 -321.081927 0.0001 BFGS: 191 13:56:56 -321.081927 0.0001 BFGS: 192 13:56:56 -321.081927 0.0001 BFGS: 193 13:56:56 -321.081927 0.0001 BFGS: 194 13:56:56 -321.081927 0.0001 BFGS: 195 13:56:57 -321.081927 0.0001 BFGS: 196 13:56:57 -321.081927 0.0001 BFGS: 197 13:56:57 -321.081927 0.0001 BFGS: 198 13:56:57 -321.081927 0.0001 BFGS: 199 13:56:57 -321.081927 0.0001 BFGS: 200 13:56:57 -321.081927 0.0001 BFGS: 201 13:56:57 -321.081927 0.0001 BFGS: 202 13:56:58 -321.081927 0.0001 BFGS: 203 13:56:58 -321.081927 0.0000 BFGS: 204 13:56:58 -321.081927 0.0000 BFGS: 205 13:56:58 -321.081927 0.0000 BFGS: 206 13:56:58 -321.081927 0.0000 BFGS: 207 13:56:58 -321.081927 0.0000 BFGS: 208 13:56:58 -321.081927 0.0000 BFGS: 209 13:56:58 -321.081927 0.0000 BFGS: 210 13:56:58 -321.081927 0.0000 BFGS: 211 13:56:58 -321.081927 0.0000 BFGS: 212 13:56:59 -321.081927 0.0000 BFGS: 213 13:56:59 -321.081927 0.0001 BFGS: 214 13:56:59 -321.081927 0.0001 BFGS: 215 13:56:59 -321.081927 0.0000 BFGS: 216 13:56:59 -321.081927 0.0000 BFGS: 217 13:56:59 -321.081927 0.0000 BFGS: 218 13:56:59 -321.081927 0.0000 BFGS: 219 13:56:59 -321.081927 0.0001 BFGS: 220 13:56:59 -321.081927 0.0000 BFGS: 221 13:57:00 -321.081927 0.0000 BFGS: 222 13:57:00 -321.081927 0.0000 BFGS: 223 13:57:00 -321.081927 0.0000 BFGS: 224 13:57:00 -321.081927 0.0000 BFGS: 225 13:57:00 -321.081927 0.0000 BFGS: 226 13:57:00 -321.081927 0.0000 BFGS: 227 13:57:00 -321.081927 0.0000 BFGS: 228 13:57:00 -321.081927 0.0000 BFGS: 229 13:57:00 -321.081927 0.0000 BFGS: 230 13:57:00 -321.081927 0.0000 BFGS: 231 13:57:00 -321.081927 0.0000 BFGS: 232 13:57:00 -321.081927 0.0000 BFGS: 233 13:57:00 -321.081927 0.0000 BFGS: 234 13:57:00 -321.081927 0.0000 BFGS: 235 13:57:01 -321.081927 0.0000 BFGS: 236 13:57:01 -321.081927 0.0000 BFGS: 237 13:57:01 -321.081927 0.0000 BFGS: 238 13:57:01 -321.081927 0.0000 BFGS: 239 13:57:01 -321.081927 0.0000 BFGS: 240 13:57:01 -321.081927 0.0000 BFGS: 241 13:57:01 -321.081927 0.0000 BFGS: 242 13:57:01 -321.081927 0.0000 BFGS: 243 13:57:01 -321.081927 0.0000 BFGS: 244 13:57:01 -321.081927 0.0000 BFGS: 245 13:57:01 -321.081927 0.0000 Minimization converged after 245 steps. Maximum force component: 5.173151563370169e-09 eV/Angstrom Maximum stress component: 1.8149404916141022e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.24239603 0.36969216 0.66617247] [0.75760397 0.63030784 0.33382753] [0.53401906 0.84569154 0.08106509] [0.46598094 0.15430846 0.91893491] [0.32807385 0.69347889 0.9761636 ] [0.67192615 0.30652111 0.0238364 ] [0.14450738 0.51869861 0.84519518] [0.85549262 0.48130139 0.15480482] [0.44594452 0.79520871 0.71962804] [0.55405548 0.20479129 0.28037196] [0.36317971 0.98197688 0.64836114] [0.63682029 0.01802312 0.35163886] [0.43445731 0.8615143 0.38536261] [0.56554269 0.1384857 0.61463739] [0.99825366 0.64021243 0.40462595] [0.00174634 0.35978757 0.59537405] [0.1600697 0.62935371 0.18592532] [0.8399303 0.37064629 0.81407468] [0.16925194 0.53330494 0.49625624] [0.83074806 0.46669506 0.50374376] [0.22965361 0.76690736 0.50867292] [0.77034639 0.23309264 0.49132708] [0.4716423 0.36276179 0.09389229] [0.5283577 0.63723821 0.90610771] [0.29818285 0.48098385 0.10348479] [0.70181715 0.51901615 0.89651521] [0.36454608 0.20872879 0.6093058 ] [0.63545392 0.79127121 0.3906942 ] [0.48827105 0.42710601 0.71018089] [0.51172895 0.57289399 0.28981911] [0.35933905 0.37273947 0.37984485] [0.64066095 0.62726053 0.62015515] [0.36351123 0.34639854 0.59170292] [0.63648877 0.65360146 0.40829708] [0.41278465 0.44806173 0.21974496] [0.58721535 0.55193827 0.78025504] [0.14076296 0.64542497 0.3994743 ] [0.85923704 0.35457503 0.6005257 ] [0.36689245 0.84977947 0.56658365] [0.63310755 0.15022053 0.43341635] [0.13842815 0.44319213 0.64952592] [0.86157185 0.55680787 0.35047408] [0.23196286 0.58099711 0.0321287 ] [0.76803714 0.41900289 0.9678713 ] [0.46052774 0.74461109 0.91730485] [0.53947226 0.25538891 0.08269515] [0.56161719 0.88061263 0.30128096] [0.43838281 0.11938737 0.69871904]] cellpar = Cell([[11.55525057086878, 0.11005643632421214, -0.04383066513102343], [-2.8847912619582057, 11.410869118455404, 0.04406596472240459], [-0.8418392477173725, -0.8497846118872983, 7.376784251428184]]) forces = [[-6.25253238e-10 1.15367949e-09 -5.17315156e-09] [ 6.25253238e-10 -1.15367949e-09 5.17315156e-09] [ 3.06019124e-09 -6.68122752e-10 -1.27469984e-09] [-3.06019124e-09 6.68122752e-10 1.27469984e-09] [ 3.47211621e-10 -7.67398450e-10 -2.73801419e-10] [-3.47211621e-10 7.67398450e-10 2.73801419e-10] [-9.66295099e-10 -1.94775858e-09 1.20615223e-09] [ 9.66295099e-10 1.94775858e-09 -1.20615223e-09] [-1.34736897e-09 1.13801886e-09 1.07515642e-10] [ 1.34736897e-09 -1.13801886e-09 -1.07515642e-10] [-3.30759550e-09 -4.40809285e-09 -3.24085827e-09] [ 3.30759550e-09 4.40809285e-09 3.24085827e-09] [-3.72485826e-09 -1.02705333e-09 2.90524743e-09] [ 3.72485826e-09 1.02705333e-09 -2.90524743e-09] [-1.60464396e-09 2.89997831e-10 -3.04041919e-09] [ 1.60464396e-09 -2.89997831e-10 3.04041919e-09] [-3.93383248e-09 2.61931466e-09 -3.99209453e-09] [ 3.93383248e-09 -2.61931466e-09 3.99209453e-09] [-1.90801620e-09 -1.34692860e-09 2.65717776e-09] [ 1.90801620e-09 1.34692860e-09 -2.65717776e-09] [ 2.95862217e-09 4.89985590e-10 1.10497819e-09] [-2.95862217e-09 -4.89985590e-10 -1.10497819e-09] [ 4.18654619e-09 2.10899044e-09 -1.74300546e-10] [-4.18654619e-09 -2.10899044e-09 1.74300546e-10] [ 1.68651307e-09 -1.23256784e-09 -2.36106387e-09] [-1.68651307e-09 1.23256784e-09 2.36106387e-09] [-5.53281383e-10 1.50951793e-09 2.13954095e-09] [ 5.53281383e-10 -1.50951793e-09 -2.13954095e-09] [-9.18643828e-10 -1.95088938e-09 2.86819489e-09] [ 9.18643828e-10 1.95088938e-09 -2.86819489e-09] [-2.33771597e-09 1.72108918e-09 1.48821682e-09] [ 2.33771597e-09 -1.72108918e-09 -1.48821682e-09] [-3.51164296e-09 2.56954180e-11 -1.05940801e-09] [ 3.51164296e-09 -2.56954180e-11 1.05940801e-09] [-5.39689321e-10 -2.71035201e-09 1.31569221e-10] [ 5.39689321e-10 2.71035201e-09 -1.31569221e-10] [ 1.61297686e-09 -4.37301098e-11 -4.25528085e-10] [-1.61297686e-09 4.37301098e-11 4.25528085e-10] [ 2.86357024e-09 -3.79787501e-09 1.38551993e-09] [-2.86357024e-09 3.79787501e-09 -1.38551993e-09] [ 2.89484453e-09 2.99052894e-10 3.47206587e-09] [-2.89484453e-09 -2.99052894e-10 -3.47206587e-09] [-4.80265785e-10 6.14185702e-10 -2.36596488e-09] [ 4.80265785e-10 -6.14185702e-10 2.36596488e-09] [-3.83683509e-09 7.53377000e-10 -3.91230589e-09] [ 3.83683509e-09 -7.53377000e-10 3.91230589e-09] [-4.89196074e-09 2.57244892e-09 3.39802472e-09] [ 4.89196074e-09 -2.57244892e-09 -3.39802472e-09]] stress = [ 1.21987046e-10 -8.60843993e-11 -3.60852528e-12 1.81494049e-10 1.02924450e-10 7.13868447e-11] energy per atom = -6.689206812354105 =============================================== ==== 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 13:57:05 -248.850337 11.6503 BFGS: 1 13:57:05 -255.678369 6.9822 BFGS: 2 13:57:05 -261.463827 4.9503 BFGS: 3 13:57:05 -265.204575 5.1870 BFGS: 4 13:57:05 -268.470381 6.3165 BFGS: 5 13:57:05 -271.621545 6.4238 BFGS: 6 13:57:05 -274.072271 4.4338 BFGS: 7 13:57:06 -275.747854 4.6993 BFGS: 8 13:57:06 -277.186250 4.7293 BFGS: 9 13:57:06 -278.480163 4.6956 BFGS: 10 13:57:06 -279.540215 4.6502 BFGS: 11 13:57:06 -280.415448 4.6203 BFGS: 12 13:57:07 -281.136179 4.6159 BFGS: 13 13:57:07 -281.814723 4.5499 BFGS: 14 13:57:07 -282.439292 4.5069 BFGS: 15 13:57:07 -283.030647 4.4625 BFGS: 16 13:57:07 -283.596976 4.4053 BFGS: 17 13:57:07 -284.138380 4.3352 BFGS: 18 13:57:07 -283.382665 25.0183 BFGS: 19 13:57:07 -284.791180 13.1637 BFGS: 20 13:57:07 -285.429052 12.3715 BFGS: 21 13:57:07 -285.860146 9.9721 BFGS: 22 13:57:07 -286.274671 5.8466 BFGS: 23 13:57:07 -286.605425 2.9495 BFGS: 24 13:57:07 -286.874984 2.5617 BFGS: 25 13:57:07 -287.085699 2.6809 BFGS: 26 13:57:08 -287.267265 2.6692 BFGS: 27 13:57:08 -287.426196 2.9426 BFGS: 28 13:57:08 -287.566123 2.2873 BFGS: 29 13:57:08 -287.646875 1.8754 BFGS: 30 13:57:08 -287.712673 1.8302 BFGS: 31 13:57:08 -287.787541 1.8410 BFGS: 32 13:57:08 -287.873738 1.9609 BFGS: 33 13:57:08 -287.950382 2.0681 BFGS: 34 13:57:08 -288.021158 2.1521 BFGS: 35 13:57:08 -288.085324 2.2131 BFGS: 36 13:57:08 -288.142679 2.2536 BFGS: 37 13:57:09 -288.194168 2.2753 BFGS: 38 13:57:09 -288.241383 2.2815 BFGS: 39 13:57:09 -288.285981 2.2743 BFGS: 40 13:57:09 -288.329308 2.2566 BFGS: 41 13:57:09 -288.372291 2.2307 BFGS: 42 13:57:09 -288.415487 2.1987 BFGS: 43 13:57:09 -288.459188 2.1623 BFGS: 44 13:57:09 -288.503514 2.1228 BFGS: 45 13:57:09 -288.548487 2.0813 BFGS: 46 13:57:09 -288.594073 2.0385 BFGS: 47 13:57:09 -288.640211 1.9951 BFGS: 48 13:57:10 -288.686828 1.9513 BFGS: 49 13:57:10 -288.733850 1.9076 BFGS: 50 13:57:10 -288.781207 1.8641 BFGS: 51 13:57:10 -288.828830 1.8209 BFGS: 52 13:57:10 -288.876658 1.7783 BFGS: 53 13:57:10 -288.924637 1.7496 BFGS: 54 13:57:10 -288.972714 1.7431 BFGS: 55 13:57:10 -289.020844 1.7329 BFGS: 56 13:57:10 -289.068984 1.7195 BFGS: 57 13:57:10 -289.117093 1.7034 BFGS: 58 13:57:10 -289.165134 1.6847 BFGS: 59 13:57:10 -289.213070 1.6638 BFGS: 60 13:57:10 -289.260866 1.6410 BFGS: 61 13:57:10 -289.308486 1.6164 BFGS: 62 13:57:10 -289.355896 1.5902 BFGS: 63 13:57:10 -289.403062 1.5626 BFGS: 64 13:57:11 -289.449947 1.5336 BFGS: 65 13:57:11 -289.496517 1.5034 BFGS: 66 13:57:11 -289.542734 1.4721 BFGS: 67 13:57:11 -289.588563 1.4398 BFGS: 68 13:57:11 -289.633964 1.4066 BFGS: 69 13:57:11 -289.678899 1.3724 BFGS: 70 13:57:11 -289.723329 1.3375 BFGS: 71 13:57:11 -289.767213 1.3018 BFGS: 72 13:57:11 -289.810510 1.2653 BFGS: 73 13:57:11 -289.853179 1.2282 BFGS: 74 13:57:11 -289.895178 1.1905 BFGS: 75 13:57:11 -289.936464 1.1522 BFGS: 76 13:57:11 -289.976995 1.1134 BFGS: 77 13:57:11 -290.016728 1.0741 BFGS: 78 13:57:11 -290.055622 1.0343 BFGS: 79 13:57:11 -290.093633 0.9941 BFGS: 80 13:57:11 -290.130721 0.9535 BFGS: 81 13:57:11 -290.166845 0.9125 BFGS: 82 13:57:11 -290.201966 0.8712 BFGS: 83 13:57:11 -290.236046 0.8297 BFGS: 84 13:57:11 -290.269048 0.7879 BFGS: 85 13:57:12 -290.300936 0.7459 BFGS: 86 13:57:12 -290.331679 0.7037 BFGS: 87 13:57:12 -290.361245 0.6614 BFGS: 88 13:57:12 -290.389607 0.6190 BFGS: 89 13:57:12 -290.416740 0.5766 BFGS: 90 13:57:12 -290.442621 0.5342 BFGS: 91 13:57:12 -290.467233 0.4919 BFGS: 92 13:57:12 -290.490560 0.4497 BFGS: 93 13:57:12 -290.512594 0.4077 BFGS: 94 13:57:12 -290.533328 0.3659 BFGS: 95 13:57:12 -290.552763 0.3246 BFGS: 96 13:57:12 -290.570906 0.2838 BFGS: 97 13:57:12 -290.587769 0.2437 BFGS: 98 13:57:12 -290.603374 0.2192 BFGS: 99 13:57:12 -290.617752 0.1964 BFGS: 100 13:57:12 -290.630945 0.1747 BFGS: 101 13:57:12 -290.643007 0.1551 BFGS: 102 13:57:12 -290.654009 0.1387 BFGS: 103 13:57:12 -290.664043 0.1261 BFGS: 104 13:57:12 -290.673224 0.1186 BFGS: 105 13:57:12 -290.681697 0.1175 BFGS: 106 13:57:12 -290.689646 0.1466 BFGS: 107 13:57:13 -290.697297 0.1771 BFGS: 108 13:57:13 -290.704924 0.2077 BFGS: 109 13:57:13 -290.712855 0.2373 BFGS: 110 13:57:13 -290.721471 0.2652 BFGS: 111 13:57:13 -290.731223 0.2907 BFGS: 112 13:57:13 -290.742679 0.3129 BFGS: 113 13:57:13 -290.756670 0.3301 BFGS: 114 13:57:13 -290.774753 0.3375 BFGS: 115 13:57:13 -290.796951 0.3118 BFGS: 116 13:57:13 -290.807600 0.2577 BFGS: 117 13:57:13 -290.813727 0.2295 BFGS: 118 13:57:13 -290.817654 0.2033 BFGS: 119 13:57:13 -290.820025 0.1873 BFGS: 120 13:57:13 -290.821183 0.1888 BFGS: 121 13:57:13 -290.824038 0.1239 BFGS: 122 13:57:13 -290.827798 0.1303 BFGS: 123 13:57:13 -290.831104 0.2466 BFGS: 124 13:57:13 -290.833271 0.1063 BFGS: 125 13:57:14 -290.834469 0.1005 BFGS: 126 13:57:14 -290.835119 0.0943 BFGS: 127 13:57:14 -290.835978 0.1209 BFGS: 128 13:57:14 -290.836381 0.1237 BFGS: 129 13:57:14 -290.836629 0.1094 BFGS: 130 13:57:14 -290.836827 0.0975 BFGS: 131 13:57:14 -290.837003 0.0859 BFGS: 132 13:57:14 -290.837101 0.0818 BFGS: 133 13:57:14 -290.837141 0.0820 BFGS: 134 13:57:14 -290.837163 0.0853 BFGS: 135 13:57:14 -290.837199 0.0934 BFGS: 136 13:57:14 -290.837262 0.1022 BFGS: 137 13:57:14 -290.837389 0.1124 BFGS: 138 13:57:14 -290.837590 0.1184 BFGS: 139 13:57:14 -290.837840 0.1129 BFGS: 140 13:57:14 -290.838057 0.0986 BFGS: 141 13:57:14 -290.838213 0.0819 BFGS: 142 13:57:14 -290.838344 0.0743 BFGS: 143 13:57:14 -290.838486 0.0766 BFGS: 144 13:57:15 -290.838643 0.0891 BFGS: 145 13:57:15 -290.838799 0.1045 BFGS: 146 13:57:15 -290.838954 0.1079 BFGS: 147 13:57:15 -290.839125 0.1071 BFGS: 148 13:57:15 -290.839323 0.0961 BFGS: 149 13:57:15 -290.839521 0.0864 BFGS: 150 13:57:15 -290.839667 0.0838 BFGS: 151 13:57:15 -290.839753 0.0843 BFGS: 152 13:57:15 -290.839811 0.0843 BFGS: 153 13:57:15 -290.839873 0.0816 BFGS: 154 13:57:15 -290.839951 0.0735 BFGS: 155 13:57:15 -290.840041 0.0657 BFGS: 156 13:57:15 -290.840139 0.0625 BFGS: 157 13:57:15 -290.840258 0.0610 BFGS: 158 13:57:15 -290.840430 0.0592 BFGS: 159 13:57:15 -290.840683 0.0585 BFGS: 160 13:57:15 -290.841004 0.0533 BFGS: 161 13:57:15 -290.841343 0.0703 BFGS: 162 13:57:15 -290.841688 0.0993 BFGS: 163 13:57:15 -290.842089 0.1225 BFGS: 164 13:57:16 -290.842589 0.1343 BFGS: 165 13:57:16 -290.843149 0.1185 BFGS: 166 13:57:16 -290.843705 0.0918 BFGS: 167 13:57:16 -290.844307 0.0724 BFGS: 168 13:57:16 -290.845093 0.0627 BFGS: 169 13:57:16 -290.846026 0.0535 BFGS: 170 13:57:16 -290.846722 0.0620 BFGS: 171 13:57:16 -290.847016 0.0329 BFGS: 172 13:57:16 -290.847140 0.0268 BFGS: 173 13:57:16 -290.847267 0.0343 BFGS: 174 13:57:16 -290.847444 0.0610 BFGS: 175 13:57:16 -290.847629 0.0640 BFGS: 176 13:57:16 -290.847786 0.0387 BFGS: 177 13:57:16 -290.847927 0.0403 BFGS: 178 13:57:16 -290.848082 0.0401 BFGS: 179 13:57:17 -290.848231 0.0565 BFGS: 180 13:57:17 -290.848333 0.0393 BFGS: 181 13:57:17 -290.848392 0.0273 BFGS: 182 13:57:17 -290.848441 0.0253 BFGS: 183 13:57:17 -290.848496 0.0442 BFGS: 184 13:57:17 -290.848547 0.0440 BFGS: 185 13:57:17 -290.848584 0.0267 BFGS: 186 13:57:17 -290.848613 0.0272 BFGS: 187 13:57:17 -290.848644 0.0203 BFGS: 188 13:57:17 -290.848677 0.0316 BFGS: 189 13:57:17 -290.848705 0.0298 BFGS: 190 13:57:17 -290.848725 0.0226 BFGS: 191 13:57:17 -290.848740 0.0215 BFGS: 192 13:57:17 -290.848753 0.0132 BFGS: 193 13:57:18 -290.848762 0.0118 BFGS: 194 13:57:18 -290.848768 0.0087 BFGS: 195 13:57:18 -290.848773 0.0129 BFGS: 196 13:57:18 -290.848779 0.0146 BFGS: 197 13:57:18 -290.848784 0.0117 BFGS: 198 13:57:18 -290.848789 0.0054 BFGS: 199 13:57:18 -290.848793 0.0056 BFGS: 200 13:57:18 -290.848797 0.0088 BFGS: 201 13:57:18 -290.848804 0.0147 BFGS: 202 13:57:18 -290.848814 0.0182 BFGS: 203 13:57:18 -290.848826 0.0169 BFGS: 204 13:57:18 -290.848842 0.0233 BFGS: 205 13:57:18 -290.848860 0.0227 BFGS: 206 13:57:18 -290.848878 0.0139 BFGS: 207 13:57:18 -290.848893 0.0174 BFGS: 208 13:57:18 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0.0000 BFGS: 3141 13:59:37 -290.849038 0.0000 BFGS: 3142 13:59:37 -290.849038 0.0000 BFGS: 3143 13:59:37 -290.849038 0.0000 BFGS: 3144 13:59:37 -290.849038 0.0000 BFGS: 3145 13:59:37 -290.849038 0.0000 BFGS: 3146 13:59:37 -290.849038 0.0000 BFGS: 3147 13:59:37 -290.849038 0.0000 BFGS: 3148 13:59:37 -290.849038 0.0000 BFGS: 3149 13:59:37 -290.849038 0.0000 BFGS: 3150 13:59:37 -290.849038 0.0000 BFGS: 3151 13:59:37 -290.849038 0.0000 BFGS: 3152 13:59:37 -290.849038 0.0000 BFGS: 3153 13:59:37 -290.849038 0.0000 BFGS: 3154 13:59:38 -290.849038 0.0000 BFGS: 3155 13:59:38 -290.849038 0.0000 BFGS: 3156 13:59:38 -290.849038 0.0000 BFGS: 3157 13:59:38 -290.849038 0.0000 BFGS: 3158 13:59:38 -290.849038 0.0000 BFGS: 3159 13:59:38 -290.849038 0.0000 BFGS: 3160 13:59:38 -290.849038 0.0000 BFGS: 3161 13:59:38 -290.849038 0.0000 BFGS: 3162 13:59:38 -290.849038 0.0000 BFGS: 3163 13:59:38 -290.849038 0.0000 BFGS: 3164 13:59:38 -290.849038 0.0000 BFGS: 3165 13:59:38 -290.849038 0.0000 BFGS: 3166 13:59:38 -290.849038 0.0000 BFGS: 3167 13:59:38 -290.849038 0.0000 BFGS: 3168 13:59:38 -290.849038 0.0000 Minimization converged after 3168 steps. Maximum force component: 9.686011333276398e-09 eV/Angstrom Maximum stress component: 5.62963450289172e-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 = [[0.6730622 0.6577999 0.3146116 ] [0.3269378 0.3422001 0.6853884 ] [0.50905403 0.65572151 0.44925485] [0.49094597 0.34427849 0.55074515] [0.68271945 0.72331001 0.56119568] [0.31728055 0.27668999 0.43880432] [0.51743586 0.7998819 0.40227714] [0.48256414 0.2001181 0.59772286] [0.78272485 0.38350556 0.53796218] [0.21727515 0.61649444 0.46203782] [0.82860198 0.52484061 0.21561353] [0.17139802 0.47515939 0.78438647] [0.71658998 0.54129871 0.6554509 ] [0.28341002 0.45870129 0.3445491 ] [0.79627139 0.61649443 0.46203783] [0.20372861 0.38350557 0.53796217] [0.84851912 0.65994876 0.72416896] [0.15148088 0.34005124 0.27583104] [0.9843279 0.39368818 0.09983573] [0.0156721 0.60631182 0.90016427] [0.6605608 0.34220009 0.68538841] [0.3394392 0.65779991 0.31461159] [0.65090354 0.27668999 0.43880433] [0.34909646 0.72331001 0.56119567] [0.70441378 0.45870129 0.34454911] [0.29558622 0.54129871 0.65545089] [0.99186186 0.44479481 0.29220425] [0.00813814 0.55520519 0.70779575] [0.83777502 0.47515939 0.78438649] [0.16222498 0.52484061 0.21561351] [0.81785788 0.34005124 0.27583105] [0.18214212 0.65994876 0.72416895] [0.73769262 0.34900367 0.38757202] [0.26230738 0.65099633 0.61242798] [0.58937013 0.27678414 0.57273961] [0.41062987 0.72321586 0.42726039] [0.76230738 0.65099633 0.61242799] [0.23769262 0.34900367 0.38757201] [0.75065565 0.57195673 0.31491805] [0.24934435 0.42804327 0.68508195] [0.90931702 0.57913277 0.79786063] [0.09068298 0.42086723 0.20213937] [0.8859861 0.42086723 0.20213938] [0.1140139 0.57913277 0.79786062] [0.61532675 0.72321586 0.42726039] [0.38467325 0.27678414 0.57273961] [0.74934435 0.42804327 0.68508197] [0.25065565 0.57195673 0.31491803]] cellpar = Cell([[14.494226890544386, -0.0001069474699709133, 0.0003779855263633304], [-0.9457305389184572, 13.114050009787542, -0.0017364546724538523], [-0.31664606564719006, -1.0217121793903947, 10.077580707410355]]) forces = [[ 2.66365244e-10 3.53858290e-09 -3.28127269e-09] [-2.66365244e-10 -3.53858290e-09 3.28127269e-09] [ 1.15372203e-09 8.32733469e-09 -1.77608797e-09] [-1.15372203e-09 -8.32733469e-09 1.77608797e-09] [ 1.58779323e-09 2.85226897e-09 -1.91617071e-09] [-1.58779323e-09 -2.85226897e-09 1.91617071e-09] [ 3.63134676e-10 -9.68601133e-09 2.23924731e-09] [-3.63134676e-10 9.68601133e-09 -2.23924731e-09] [-7.59460869e-10 1.00143644e-09 -4.73228658e-09] [ 7.59460869e-10 -1.00143644e-09 4.73228658e-09] [-7.34968551e-10 8.84274143e-10 -3.92447826e-09] [ 7.34968551e-10 -8.84274143e-10 3.92447826e-09] [ 1.98683300e-09 3.28852279e-09 -5.71626512e-09] [-1.98683300e-09 -3.28852279e-09 5.71626512e-09] [ 6.19333161e-10 2.56568117e-09 -4.73212683e-09] [-6.19333161e-10 -2.56568117e-09 4.73212683e-09] [ 3.25081633e-09 6.89599865e-10 -5.67199749e-09] [-3.25081633e-09 -6.89599865e-10 5.67199749e-09] [ 4.60307792e-10 -1.73618469e-10 -1.67610080e-09] [-4.60307792e-10 1.73618469e-10 1.67610080e-09] [ 1.54758174e-09 3.00900864e-09 -2.55258212e-09] [-1.54758174e-09 -3.00900864e-09 2.55258212e-09] [-4.94486768e-10 3.05415301e-09 -2.55155101e-09] [ 4.94486768e-10 -3.05415301e-09 2.55155101e-09] [-1.89797005e-09 3.82979733e-09 -2.39772079e-09] [ 1.89797005e-09 -3.82979733e-09 2.39772079e-09] [-4.05188760e-09 9.79361155e-10 1.28929556e-09] [ 4.05188760e-09 -9.79361155e-10 -1.28929556e-09] [ 2.18001471e-09 2.57912887e-09 -5.80758586e-09] [-2.18001471e-09 -2.57912887e-09 5.80758586e-09] [-1.99340706e-09 2.59275312e-09 -5.51610789e-09] [ 1.99340706e-09 -2.59275312e-09 5.51610789e-09] [-1.43472015e-09 2.82580470e-09 -5.39401800e-09] [ 1.43472015e-09 -2.82580470e-09 5.39401800e-09] [-1.88741706e-09 1.99851326e-10 -6.70965900e-10] [ 1.88741706e-09 -1.99851326e-10 6.70965900e-10] [ 2.39066200e-09 4.09263935e-09 -3.39417792e-09] [-2.39066200e-09 -4.09263935e-09 3.39417792e-09] [-2.27844993e-10 2.81684222e-09 -5.17451658e-09] [ 2.27844993e-10 -2.81684222e-09 5.17451658e-09] [ 8.25610136e-10 1.21373154e-09 -5.85925983e-09] [-8.25610136e-10 -1.21373154e-09 5.85925983e-09] [-3.07344580e-09 1.00633132e-09 -4.27941762e-09] [ 3.07344580e-09 -1.00633132e-09 4.27941762e-09] [-1.49690772e-09 3.21493446e-09 -2.05239371e-09] [ 1.49690772e-09 -3.21493446e-09 2.05239371e-09] [ 1.40853254e-09 3.17341599e-09 -3.35671115e-09] [-1.40853254e-09 -3.17341599e-09 3.35671115e-09]] stress = [-8.60390238e-13 1.30832420e-11 4.70301595e-12 -2.55025757e-12 -5.62963450e-11 -3.08395417e-11] energy per atom = -6.059354961670318 =============================================== ==== 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 13:59:41 -319.690644 2.2842 BFGS: 1 13:59:41 -320.045687 0.9688 BFGS: 2 13:59:41 -320.213832 0.9235 BFGS: 3 13:59:41 -320.377452 0.7572 BFGS: 4 13:59:41 -320.466835 0.4885 BFGS: 5 13:59:41 -320.535970 0.4811 BFGS: 6 13:59:41 -320.604219 0.4134 BFGS: 7 13:59:41 -320.652914 0.3450 BFGS: 8 13:59:41 -320.687372 0.3363 BFGS: 9 13:59:41 -320.715266 0.2623 BFGS: 10 13:59:41 -320.740794 0.2500 BFGS: 11 13:59:42 -320.760244 0.2208 BFGS: 12 13:59:42 -320.773436 0.2059 BFGS: 13 13:59:42 -320.784772 0.1909 BFGS: 14 13:59:42 -320.798733 0.1835 BFGS: 15 13:59:42 -320.815151 0.1764 BFGS: 16 13:59:42 -320.829907 0.1660 BFGS: 17 13:59:42 -320.839964 0.1667 BFGS: 18 13:59:42 -320.847940 0.1269 BFGS: 19 13:59:42 -320.855755 0.1374 BFGS: 20 13:59:42 -320.863242 0.1518 BFGS: 21 13:59:42 -320.869554 0.1593 BFGS: 22 13:59:42 -320.874910 0.1223 BFGS: 23 13:59:42 -320.880307 0.1094 BFGS: 24 13:59:42 -320.886623 0.1065 BFGS: 25 13:59:42 -320.893490 0.1314 BFGS: 26 13:59:42 -320.900087 0.1472 BFGS: 27 13:59:42 -320.906493 0.1391 BFGS: 28 13:59:42 -320.912554 0.1188 BFGS: 29 13:59:42 -320.917718 0.1056 BFGS: 30 13:59:42 -320.922312 0.1058 BFGS: 31 13:59:42 -320.926328 0.0876 BFGS: 32 13:59:42 -320.929789 0.0802 BFGS: 33 13:59:42 -320.932410 0.0814 BFGS: 34 13:59:42 -320.934955 0.0802 BFGS: 35 13:59:42 -320.937766 0.0799 BFGS: 36 13:59:43 -320.940734 0.0811 BFGS: 37 13:59:43 -320.943103 0.0614 BFGS: 38 13:59:43 -320.944692 0.0531 BFGS: 39 13:59:43 -320.946019 0.0444 BFGS: 40 13:59:43 -320.947552 0.0595 BFGS: 41 13:59:43 -320.949267 0.0611 BFGS: 42 13:59:43 -320.951006 0.0556 BFGS: 43 13:59:43 -320.952765 0.0645 BFGS: 44 13:59:43 -320.954716 0.0723 BFGS: 45 13:59:44 -320.956932 0.0692 BFGS: 46 13:59:44 -320.959093 0.0621 BFGS: 47 13:59:44 -320.960878 0.0562 BFGS: 48 13:59:44 -320.962429 0.0670 BFGS: 49 13:59:44 -320.964085 0.0704 BFGS: 50 13:59:44 -320.965909 0.0656 BFGS: 51 13:59:44 -320.967600 0.0620 BFGS: 52 13:59:44 -320.968827 0.0472 BFGS: 53 13:59:44 -320.969697 0.0474 BFGS: 54 13:59:44 -320.970507 0.0477 BFGS: 55 13:59:44 -320.971388 0.0481 BFGS: 56 13:59:44 -320.972278 0.0480 BFGS: 57 13:59:44 -320.973153 0.0473 BFGS: 58 13:59:45 -320.974115 0.0496 BFGS: 59 13:59:45 -320.975282 0.0496 BFGS: 60 13:59:45 -320.976512 0.0459 BFGS: 61 13:59:45 -320.977453 0.0416 BFGS: 62 13:59:45 -320.978053 0.0425 BFGS: 63 13:59:45 -320.978581 0.0356 BFGS: 64 13:59:45 -320.979242 0.0421 BFGS: 65 13:59:45 -320.980006 0.0457 BFGS: 66 13:59:45 -320.980681 0.0508 BFGS: 67 13:59:45 -320.981219 0.0463 BFGS: 68 13:59:45 -320.981774 0.0430 BFGS: 69 13:59:45 -320.982517 0.0412 BFGS: 70 13:59:45 -320.983350 0.0483 BFGS: 71 13:59:45 -320.984036 0.0380 BFGS: 72 13:59:46 -320.984555 0.0349 BFGS: 73 13:59:46 -320.985045 0.0397 BFGS: 74 13:59:46 -320.985550 0.0363 BFGS: 75 13:59:46 -320.985975 0.0368 BFGS: 76 13:59:46 -320.986310 0.0342 BFGS: 77 13:59:46 -320.986653 0.0284 BFGS: 78 13:59:46 -320.987128 0.0346 BFGS: 79 13:59:46 -320.987665 0.0368 BFGS: 80 13:59:46 -320.988036 0.0263 BFGS: 81 13:59:46 -320.988249 0.0219 BFGS: 82 13:59:46 -320.988421 0.0211 BFGS: 83 13:59:46 -320.988654 0.0274 BFGS: 84 13:59:46 -320.988924 0.0278 BFGS: 85 13:59:46 -320.989147 0.0225 BFGS: 86 13:59:47 -320.989309 0.0181 BFGS: 87 13:59:47 -320.989455 0.0206 BFGS: 88 13:59:47 -320.989601 0.0221 BFGS: 89 13:59:47 -320.989722 0.0194 BFGS: 90 13:59:47 -320.989814 0.0126 BFGS: 91 13:59:47 -320.989894 0.0143 BFGS: 92 13:59:47 -320.989965 0.0124 BFGS: 93 13:59:47 -320.990017 0.0095 BFGS: 94 13:59:47 -320.990051 0.0093 BFGS: 95 13:59:47 -320.990084 0.0092 BFGS: 96 13:59:47 -320.990127 0.0099 BFGS: 97 13:59:47 -320.990176 0.0113 BFGS: 98 13:59:48 -320.990221 0.0092 BFGS: 99 13:59:48 -320.990261 0.0093 BFGS: 100 13:59:48 -320.990297 0.0106 BFGS: 101 13:59:48 -320.990333 0.0101 BFGS: 102 13:59:48 -320.990366 0.0093 BFGS: 103 13:59:48 -320.990400 0.0103 BFGS: 104 13:59:48 -320.990442 0.0103 BFGS: 105 13:59:48 -320.990490 0.0123 BFGS: 106 13:59:48 -320.990537 0.0122 BFGS: 107 13:59:49 -320.990580 0.0106 BFGS: 108 13:59:49 -320.990627 0.0123 BFGS: 109 13:59:49 -320.990686 0.0125 BFGS: 110 13:59:49 -320.990745 0.0123 BFGS: 111 13:59:49 -320.990787 0.0091 BFGS: 112 13:59:49 -320.990815 0.0078 BFGS: 113 13:59:49 -320.990845 0.0089 BFGS: 114 13:59:49 -320.990885 0.0094 BFGS: 115 13:59:49 -320.990926 0.0096 BFGS: 116 13:59:50 -320.990959 0.0083 BFGS: 117 13:59:50 -320.990985 0.0083 BFGS: 118 13:59:50 -320.991010 0.0075 BFGS: 119 13:59:50 -320.991036 0.0071 BFGS: 120 13:59:50 -320.991055 0.0063 BFGS: 121 13:59:50 -320.991069 0.0062 BFGS: 122 13:59:50 -320.991082 0.0062 BFGS: 123 13:59:51 -320.991097 0.0062 BFGS: 124 13:59:51 -320.991110 0.0055 BFGS: 125 13:59:51 -320.991121 0.0054 BFGS: 126 13:59:51 -320.991133 0.0066 BFGS: 127 13:59:51 -320.991154 0.0074 BFGS: 128 13:59:51 -320.991183 0.0087 BFGS: 129 13:59:51 -320.991211 0.0077 BFGS: 130 13:59:51 -320.991228 0.0047 BFGS: 131 13:59:51 -320.991239 0.0056 BFGS: 132 13:59:51 -320.991249 0.0048 BFGS: 133 13:59:51 -320.991259 0.0042 BFGS: 134 13:59:52 -320.991266 0.0036 BFGS: 135 13:59:52 -320.991271 0.0034 BFGS: 136 13:59:52 -320.991276 0.0031 BFGS: 137 13:59:52 -320.991282 0.0039 BFGS: 138 13:59:52 -320.991288 0.0041 BFGS: 139 13:59:52 -320.991293 0.0031 BFGS: 140 13:59:52 -320.991297 0.0026 BFGS: 141 13:59:52 -320.991301 0.0030 BFGS: 142 13:59:52 -320.991305 0.0028 BFGS: 143 13:59:52 -320.991308 0.0025 BFGS: 144 13:59:52 -320.991311 0.0022 BFGS: 145 13:59:52 -320.991313 0.0026 BFGS: 146 13:59:52 -320.991316 0.0027 BFGS: 147 13:59:53 -320.991319 0.0021 BFGS: 148 13:59:53 -320.991321 0.0020 BFGS: 149 13:59:53 -320.991323 0.0023 BFGS: 150 13:59:53 -320.991325 0.0025 BFGS: 151 13:59:53 -320.991328 0.0025 BFGS: 152 13:59:53 -320.991331 0.0022 BFGS: 153 13:59:53 -320.991333 0.0018 BFGS: 154 13:59:53 -320.991334 0.0016 BFGS: 155 13:59:53 -320.991336 0.0019 BFGS: 156 13:59:53 -320.991337 0.0016 BFGS: 157 13:59:53 -320.991338 0.0018 BFGS: 158 13:59:54 -320.991339 0.0015 BFGS: 159 13:59:54 -320.991340 0.0019 BFGS: 160 13:59:54 -320.991342 0.0020 BFGS: 161 13:59:54 -320.991343 0.0017 BFGS: 162 13:59:54 -320.991345 0.0014 BFGS: 163 13:59:54 -320.991346 0.0014 BFGS: 164 13:59:54 -320.991347 0.0018 BFGS: 165 13:59:54 -320.991348 0.0017 BFGS: 166 13:59:54 -320.991349 0.0013 BFGS: 167 13:59:54 -320.991350 0.0013 BFGS: 168 13:59:55 -320.991351 0.0015 BFGS: 169 13:59:55 -320.991353 0.0019 BFGS: 170 13:59:55 -320.991354 0.0016 BFGS: 171 13:59:55 -320.991355 0.0009 BFGS: 172 13:59:55 -320.991355 0.0008 BFGS: 173 13:59:55 -320.991356 0.0008 BFGS: 174 13:59:55 -320.991356 0.0012 BFGS: 175 13:59:55 -320.991357 0.0015 BFGS: 176 13:59:55 -320.991358 0.0012 BFGS: 177 13:59:55 -320.991358 0.0010 BFGS: 178 13:59:55 -320.991359 0.0009 BFGS: 179 13:59:55 -320.991359 0.0012 BFGS: 180 13:59:56 -320.991360 0.0017 BFGS: 181 13:59:56 -320.991361 0.0018 BFGS: 182 13:59:56 -320.991362 0.0012 BFGS: 183 13:59:56 -320.991363 0.0010 BFGS: 184 13:59:56 -320.991364 0.0011 BFGS: 185 13:59:56 -320.991364 0.0016 BFGS: 186 13:59:56 -320.991365 0.0019 BFGS: 187 13:59:56 -320.991366 0.0016 BFGS: 188 13:59:56 -320.991367 0.0012 BFGS: 189 13:59:56 -320.991368 0.0012 BFGS: 190 13:59:56 -320.991369 0.0010 BFGS: 191 13:59:56 -320.991369 0.0007 BFGS: 192 13:59:56 -320.991369 0.0007 BFGS: 193 13:59:56 -320.991369 0.0008 BFGS: 194 13:59:56 -320.991370 0.0008 BFGS: 195 13:59:56 -320.991370 0.0007 BFGS: 196 13:59:56 -320.991370 0.0005 BFGS: 197 13:59:56 -320.991370 0.0005 BFGS: 198 13:59:56 -320.991370 0.0005 BFGS: 199 13:59:56 -320.991370 0.0005 BFGS: 200 13:59:56 -320.991371 0.0006 BFGS: 201 13:59:56 -320.991371 0.0006 BFGS: 202 13:59:57 -320.991371 0.0009 BFGS: 203 13:59:57 -320.991371 0.0010 BFGS: 204 13:59:57 -320.991371 0.0010 BFGS: 205 13:59:57 -320.991372 0.0010 BFGS: 206 13:59:57 -320.991372 0.0011 BFGS: 207 13:59:57 -320.991373 0.0007 BFGS: 208 13:59:57 -320.991373 0.0004 BFGS: 209 13:59:57 -320.991373 0.0003 BFGS: 210 13:59:57 -320.991373 0.0004 BFGS: 211 13:59:57 -320.991373 0.0005 BFGS: 212 13:59:57 -320.991373 0.0006 BFGS: 213 13:59:57 -320.991374 0.0005 BFGS: 214 13:59:57 -320.991374 0.0002 BFGS: 215 13:59:57 -320.991374 0.0002 BFGS: 216 13:59:57 -320.991374 0.0001 BFGS: 217 13:59:57 -320.991374 0.0002 BFGS: 218 13:59:57 -320.991374 0.0002 BFGS: 219 13:59:57 -320.991374 0.0001 BFGS: 220 13:59:57 -320.991374 0.0001 BFGS: 221 13:59:58 -320.991374 0.0001 BFGS: 222 13:59:58 -320.991374 0.0001 BFGS: 223 13:59:58 -320.991374 0.0001 BFGS: 224 13:59:58 -320.991374 0.0002 BFGS: 225 13:59:58 -320.991374 0.0002 BFGS: 226 13:59:58 -320.991374 0.0001 BFGS: 227 13:59:58 -320.991374 0.0000 BFGS: 228 13:59:58 -320.991374 0.0000 BFGS: 229 13:59:58 -320.991374 0.0000 BFGS: 230 13:59:58 -320.991374 0.0000 BFGS: 231 13:59:58 -320.991374 0.0000 BFGS: 232 13:59:58 -320.991374 0.0000 BFGS: 233 13:59:58 -320.991374 0.0000 BFGS: 234 13:59:58 -320.991374 0.0000 BFGS: 235 13:59:58 -320.991374 0.0000 BFGS: 236 13:59:58 -320.991374 0.0000 BFGS: 237 13:59:59 -320.991374 0.0000 BFGS: 238 13:59:59 -320.991374 0.0000 BFGS: 239 13:59:59 -320.991374 0.0000 BFGS: 240 13:59:59 -320.991374 0.0000 BFGS: 241 13:59:59 -320.991374 0.0000 BFGS: 242 13:59:59 -320.991374 0.0000 BFGS: 243 13:59:59 -320.991374 0.0000 BFGS: 244 13:59:59 -320.991374 0.0000 BFGS: 245 13:59:59 -320.991374 0.0000 BFGS: 246 13:59:59 -320.991374 0.0000 BFGS: 247 13:59:59 -320.991374 0.0000 BFGS: 248 13:59:59 -320.991374 0.0000 Minimization converged after 248 steps. Maximum force component: 2.8140485358596466e-09 eV/Angstrom Maximum stress component: 2.7562003356802024e-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 = [[0.12342587 0.6182017 0.68941713] [0.87657413 0.3817983 0.31058287] [0.57175631 0.37357841 0.11037589] [0.42824369 0.62642159 0.88962411] [0.48086025 0.09717202 0.87915552] [0.51913975 0.90282798 0.12084448] [0.390505 0.29779842 0.00868728] [0.609495 0.70220158 0.99131272] [0.38735536 0.25690421 0.52094647] [0.61264464 0.74309579 0.47905353] [0.30777796 0.34752017 0.66451738] [0.69222204 0.65247983 0.33548262] [0.27532241 0.35891249 0.83195588] [0.72467759 0.64108751 0.16804412] [0.41714607 0.32635041 0.19267498] [0.58285393 0.67364959 0.80732502] [0.45618728 0.89555348 0.65662291] [0.54381272 0.10444652 0.34337709] [0.48343756 0.63509904 0.3257219 ] [0.51656244 0.36490096 0.6742781 ] [0.33757723 0.34381687 0.34220259] [0.66242277 0.65618313 0.65779741] [0.80711251 0.45821781 0.5593114 ] [0.19288749 0.54178219 0.4406886 ] [0.24017408 0.02148102 0.42077054] [0.75982592 0.97851898 0.57922946] [0.14531749 0.92845554 0.55140031] [0.85468251 0.07154446 0.44859969] [0.83998221 0.90348582 0.28726684] [0.16001779 0.09651418 0.71273316] [0.96490671 0.03744823 0.62212417] [0.03509329 0.96255177 0.37787583] [0.09615482 0.91688095 0.64179298] [0.90384518 0.08311905 0.35820702] [0.44448544 0.35630529 0.30132572] [0.55551456 0.64369471 0.69867428] [0.2171561 0.3518701 0.72607767] [0.7828439 0.6481299 0.27392233] [0.28979643 0.29067939 0.43052333] [0.71020357 0.70932061 0.56947667] [0.41855986 0.21442788 0.6306219 ] [0.58144014 0.78557212 0.3693781 ] [0.39135846 0.34609048 0.90260233] [0.60864154 0.65390952 0.09739767] [0.4708742 0.22319747 0.10816541] [0.5291258 0.77680253 0.89183459] [0.15261093 0.86107218 0.44801245] [0.84738907 0.13892782 0.55198755]] cellpar = Cell([[12.850478176658084, 0.134526061476061, 0.08838884119327665], [0.9997412630352718, 5.070036546259866, 0.02379771228499423], [-3.3331560496696335, 0.815420126707359, 14.877521237547606]]) forces = [[ 5.85456406e-11 1.24206711e-09 -4.77887181e-10] [-5.85456406e-11 -1.24206711e-09 4.77887181e-10] [-1.23996525e-09 5.67605685e-10 1.12282014e-09] [ 1.23996525e-09 -5.67605685e-10 -1.12282014e-09] [ 7.89554214e-10 -9.89872323e-10 -3.65891067e-10] [-7.89554214e-10 9.89872323e-10 3.65891067e-10] [ 6.54993282e-11 2.65568414e-10 -5.82359466e-10] [-6.54993282e-11 -2.65568414e-10 5.82359466e-10] [-1.03946223e-10 -6.52098583e-10 -2.13467573e-09] [ 1.03946223e-10 6.52098583e-10 2.13467573e-09] [-6.21603484e-10 4.53212232e-10 3.09878546e-10] [ 6.21603484e-10 -4.53212232e-10 -3.09878546e-10] [ 1.07737740e-09 3.10667780e-10 6.15526782e-10] [-1.07737740e-09 -3.10667780e-10 -6.15526782e-10] [-6.70213191e-11 -1.54823598e-10 -3.44687001e-10] [ 6.70213191e-11 1.54823598e-10 3.44687001e-10] [-8.88091198e-11 -1.32616759e-09 6.23051472e-10] [ 8.88091198e-11 1.32616759e-09 -6.23051472e-10] [-1.33603548e-09 -1.36300211e-09 -6.77158746e-10] [ 1.33603548e-09 1.36300211e-09 6.77158746e-10] [-1.16753644e-09 3.90984265e-10 1.36427759e-09] [ 1.16753644e-09 -3.90984265e-10 -1.36427759e-09] [ 6.08661885e-10 1.48127120e-10 -8.33859155e-10] [-6.08661885e-10 -1.48127120e-10 8.33859155e-10] [ 4.13748147e-10 -2.77860839e-10 9.43106829e-10] [-4.13748147e-10 2.77860839e-10 -9.43106829e-10] [-3.90290697e-10 -1.03433488e-09 -3.77912451e-10] [ 3.90290697e-10 1.03433488e-09 3.77912451e-10] [ 7.50994884e-10 9.98266136e-10 4.74795703e-10] [-7.50994884e-10 -9.98266136e-10 -4.74795703e-10] [-2.14432751e-09 -3.54525714e-10 -9.25165625e-10] [ 2.14432751e-09 3.54525714e-10 9.25165625e-10] [ 3.07526386e-10 -1.48643418e-09 2.81404854e-09] [-3.07526386e-10 1.48643418e-09 -2.81404854e-09] [ 1.73852877e-11 1.94636092e-10 7.38211159e-10] [-1.73852877e-11 -1.94636092e-10 -7.38211159e-10] [ 1.93980859e-10 -5.11885112e-10 -2.87732296e-10] [-1.93980859e-10 5.11885112e-10 2.87732296e-10] [ 1.49265716e-09 -2.05549414e-10 6.91731856e-10] [-1.49265716e-09 2.05549414e-10 -6.91731856e-10] [ 4.83345330e-11 -1.07853498e-09 1.26842349e-09] [-4.83345330e-11 1.07853498e-09 -1.26842349e-09] [-1.83643786e-09 -9.56188916e-10 -8.30003608e-10] [ 1.83643786e-09 9.56188916e-10 8.30003608e-10] [-1.53894057e-10 5.11517079e-10 1.23201036e-09] [ 1.53894057e-10 -5.11517079e-10 -1.23201036e-09] [-4.61984229e-10 -6.24293922e-10 4.69921560e-10] [ 4.61984229e-10 6.24293922e-10 -4.69921560e-10]] stress = [-1.64469592e-11 -1.03198481e-11 6.99327514e-12 2.75620034e-11 2.61584218e-11 1.04853440e-11] energy per atom = -6.687320290100014 =============================================== 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