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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 01:31:35 -654.858992 1.429326 BFGS: 1 01:31:36 -655.386914 0.769678 BFGS: 2 01:31:36 -655.569737 0.465900 BFGS: 3 01:31:37 -655.646169 0.544564 BFGS: 4 01:31:37 -655.681681 0.261352 BFGS: 5 01:31:38 -655.697580 0.268322 BFGS: 6 01:31:38 -655.712752 0.267153 BFGS: 7 01:31:38 -655.724699 0.259188 BFGS: 8 01:31:38 -655.738079 0.242282 BFGS: 9 01:31:38 -655.755556 0.214971 BFGS: 10 01:31:39 -655.776303 0.243110 BFGS: 11 01:31:39 -655.796143 0.233137 BFGS: 12 01:31:40 -655.811110 0.177900 BFGS: 13 01:31:40 -655.818665 0.126901 BFGS: 14 01:31:40 -655.824776 0.101137 BFGS: 15 01:31:41 -655.828870 0.107836 BFGS: 16 01:31:42 -655.833058 0.086782 BFGS: 17 01:31:42 -655.837563 0.096310 BFGS: 18 01:31:43 -655.841576 0.105563 BFGS: 19 01:31:43 -655.844299 0.103473 BFGS: 20 01:31:43 -655.846273 0.081539 BFGS: 21 01:31:44 -655.847928 0.074099 BFGS: 22 01:31:45 -655.849722 0.087512 BFGS: 23 01:31:46 -655.851037 0.062818 BFGS: 24 01:31:48 -655.852066 0.060081 BFGS: 25 01:31:50 -655.852894 0.059412 BFGS: 26 01:31:50 -655.853662 0.061325 BFGS: 27 01:31:51 -655.854670 0.061045 BFGS: 28 01:31:52 -655.856083 0.069572 BFGS: 29 01:31:53 -655.857575 0.068537 BFGS: 30 01:31:54 -655.858922 0.053699 BFGS: 31 01:31:55 -655.860225 0.051718 BFGS: 32 01:31:55 -655.860914 0.035589 BFGS: 33 01:31:55 -655.861466 0.034772 BFGS: 34 01:31:56 -655.861952 0.039009 BFGS: 35 01:31:56 -655.862612 0.048259 BFGS: 36 01:31:56 -655.863183 0.037895 BFGS: 37 01:31:57 -655.863704 0.027881 BFGS: 38 01:31:57 -655.864472 0.034163 BFGS: 39 01:31:57 -655.864893 0.035191 BFGS: 40 01:31:58 -655.865473 0.029376 BFGS: 41 01:31:58 -655.866415 0.024554 BFGS: 42 01:31:59 -655.866650 0.029063 BFGS: 43 01:32:00 -655.866852 0.027934 BFGS: 44 01:32:00 -655.867082 0.022863 BFGS: 45 01:32:01 -655.867291 0.020984 BFGS: 46 01:32:02 -655.867489 0.018675 BFGS: 47 01:32:02 -655.867837 0.020811 BFGS: 48 01:32:03 -655.868173 0.018774 BFGS: 49 01:32:04 -655.868565 0.018524 BFGS: 50 01:32:04 -655.868723 0.015148 BFGS: 51 01:32:05 -655.868797 0.016373 BFGS: 52 01:32:05 -655.868903 0.015110 BFGS: 53 01:32:06 -655.869005 0.019294 BFGS: 54 01:32:06 -655.869306 0.022660 BFGS: 55 01:32:07 -655.869599 0.020228 BFGS: 56 01:32:07 -655.869894 0.018794 BFGS: 57 01:32:08 -655.870058 0.022417 BFGS: 58 01:32:09 -655.870128 0.023259 BFGS: 59 01:32:09 -655.870539 0.025634 BFGS: 60 01:32:10 -655.870744 0.022195 BFGS: 61 01:32:11 -655.871071 0.017319 BFGS: 62 01:32:11 -655.871212 0.016851 BFGS: 63 01:32:12 -655.871411 0.018542 BFGS: 64 01:32:12 -655.871744 0.019293 BFGS: 65 01:32:12 -655.872073 0.017242 BFGS: 66 01:32:13 -655.872070 0.016396 BFGS: 67 01:32:13 -655.872288 0.016955 BFGS: 68 01:32:14 -655.872566 0.017607 BFGS: 69 01:32:15 -655.872766 0.019652 BFGS: 70 01:32:16 -655.872822 0.019867 BFGS: 71 01:32:17 -655.872941 0.018930 BFGS: 72 01:32:17 -655.873141 0.015987 BFGS: 73 01:32:17 -655.873166 0.013559 BFGS: 74 01:32:18 -655.873246 0.011318 BFGS: 75 01:32:18 -655.873310 0.010821 BFGS: 76 01:32:19 -655.873365 0.010451 BFGS: 77 01:32:19 -655.873641 0.006642 BFGS: 78 01:32:19 -655.873580 0.007114 BFGS: 79 01:32:19 -655.873593 0.006838 BFGS: 80 01:32:20 -655.873615 0.006921 BFGS: 81 01:32:20 -655.873652 0.007764 BFGS: 82 01:32:20 -655.873691 0.010239 BFGS: 83 01:32:21 -655.873817 0.013222 BFGS: 84 01:32:21 -655.873818 0.014350 BFGS: 85 01:32:22 -655.874089 0.013679 BFGS: 86 01:32:22 -655.874205 0.014104 BFGS: 87 01:32:23 -655.874353 0.015416 BFGS: 88 01:32:24 -655.874683 0.016275 BFGS: 89 01:32:25 -655.875216 0.012761 BFGS: 90 01:32:26 -655.875308 0.012306 BFGS: 91 01:32:27 -655.875303 0.009478 BFGS: 92 01:32:28 -655.875345 0.008905 BFGS: 93 01:32:29 -655.875373 0.008452 BFGS: 94 01:32:30 -655.875408 0.009300 BFGS: 95 01:32:31 -655.875421 0.007454 BFGS: 96 01:32:32 -655.875452 0.004416 BFGS: 97 01:32:32 -655.875492 0.004719 BFGS: 98 01:32:32 -655.875501 0.004779 BFGS: 99 01:32:33 -655.875513 0.004651 BFGS: 100 01:32:33 -655.875529 0.004851 BFGS: 101 01:32:34 -655.875540 0.005328 BFGS: 102 01:32:34 -655.875553 0.005358 BFGS: 103 01:32:34 -655.875564 0.004971 BFGS: 104 01:32:36 -655.875586 0.004767 BFGS: 105 01:32:37 -655.875593 0.005241 BFGS: 106 01:32:37 -655.875602 0.006300 BFGS: 107 01:32:38 -655.875614 0.007064 BFGS: 108 01:32:39 -655.875446 0.006355 BFGS: 109 01:32:39 -655.875465 0.005933 BFGS: 110 01:32:39 -655.875494 0.005831 BFGS: 111 01:32:40 -655.875506 0.004934 BFGS: 112 01:32:40 -655.875516 0.004810 BFGS: 113 01:32:41 -655.875579 0.005212 BFGS: 114 01:32:41 -655.875536 0.005663 BFGS: 115 01:32:41 -655.875554 0.004495 BFGS: 116 01:32:41 -655.875561 0.003925 BFGS: 117 01:32:42 -655.875740 0.004142 BFGS: 118 01:32:42 -655.875573 0.004629 BFGS: 119 01:32:42 -655.875567 0.004712 BFGS: 120 01:32:43 -655.875572 0.004171 BFGS: 121 01:32:43 -655.875573 0.003825 BFGS: 122 01:32:43 -655.875581 0.004235 BFGS: 123 01:32:43 -655.875600 0.004514 BFGS: 124 01:32:44 -655.875616 0.004336 BFGS: 125 01:32:44 -655.875636 0.004494 BFGS: 126 01:32:44 -655.875647 0.005282 BFGS: 127 01:32:45 -655.875654 0.004812 BFGS: 128 01:32:45 -655.875656 0.002824 BFGS: 129 01:32:45 -655.875707 0.002373 BFGS: 130 01:32:46 -655.875658 0.002838 BFGS: 131 01:32:46 -655.875656 0.003469 BFGS: 132 01:32:47 -655.875660 0.003907 BFGS: 133 01:32:47 -655.875659 0.003377 BFGS: 134 01:32:48 -655.875720 0.002954 BFGS: 135 01:32:48 -655.875664 0.002457 BFGS: 136 01:32:49 -655.875666 0.002124 BFGS: 137 01:32:49 -655.875714 0.001724 BFGS: 138 01:32:50 -655.875665 0.001880 BFGS: 139 01:32:51 -655.875673 0.002126 BFGS: 140 01:32:51 -655.875676 0.002620 BFGS: 141 01:32:52 -655.875683 0.003368 BFGS: 142 01:32:53 -655.875698 0.003665 BFGS: 143 01:32:54 -655.875756 0.003012 BFGS: 144 01:32:55 -655.875709 0.003349 BFGS: 145 01:32:56 -655.875767 0.003601 BFGS: 146 01:32:56 -655.875716 0.002684 BFGS: 147 01:32:57 -655.875713 0.001962 BFGS: 148 01:32:58 -655.875713 0.001544 BFGS: 149 01:32:58 -655.875712 0.001406 BFGS: 150 01:32:59 -655.875769 0.001407 BFGS: 151 01:33:00 -655.875710 0.001636 BFGS: 152 01:33:02 -655.875717 0.001672 BFGS: 153 01:33:02 -655.875722 0.002049 BFGS: 154 01:33:03 -655.875729 0.002159 BFGS: 155 01:33:03 -655.875723 0.002370 BFGS: 156 01:33:04 -655.875722 0.001859 BFGS: 157 01:33:05 -655.875730 0.001393 BFGS: 158 01:33:06 -655.875727 0.001188 BFGS: 159 01:33:06 -655.875730 0.001056 BFGS: 160 01:33:07 -655.875725 0.001424 BFGS: 161 01:33:07 -655.875731 0.001553 BFGS: 162 01:33:08 -655.875786 0.001954 BFGS: 163 01:33:08 -655.875782 0.002282 BFGS: 164 01:33:08 -655.875729 0.002437 BFGS: 165 01:33:09 -655.875786 0.002305 BFGS: 166 01:33:09 -655.875729 0.002205 BFGS: 167 01:33:10 -655.875791 0.001871 BFGS: 168 01:33:10 -655.875740 0.001495 BFGS: 169 01:33:10 -655.875795 0.000814 BFGS: 170 01:33:10 -655.875741 0.000550 BFGS: 171 01:33:11 -655.875742 0.000614 BFGS: 172 01:33:11 -655.875742 0.000633 BFGS: 173 01:33:11 -655.875747 0.000760 BFGS: 174 01:33:12 -655.875745 0.000953 BFGS: 175 01:33:12 -655.875741 0.000878 BFGS: 176 01:33:12 -655.875744 0.000724 BFGS: 177 01:33:13 -655.875743 0.000658 BFGS: 178 01:33:14 -655.875742 0.000601 BFGS: 179 01:33:14 -655.875740 0.000490 BFGS: 180 01:33:15 -655.875740 0.000531 BFGS: 181 01:33:15 -655.875744 0.000526 BFGS: 182 01:33:16 -655.875769 0.000604 BFGS: 183 01:33:16 -655.875769 0.000751 BFGS: 184 01:33:17 -655.875770 0.000922 BFGS: 185 01:33:18 -655.875776 0.001301 BFGS: 186 01:33:18 -655.875769 0.001302 BFGS: 187 01:33:18 -655.875770 0.000887 BFGS: 188 01:33:19 -655.875827 0.000631 BFGS: 189 01:33:19 -655.875777 0.000458 BFGS: 190 01:33:19 -655.875779 0.000311 BFGS: 191 01:33:20 -655.875773 0.000195 BFGS: 192 01:33:20 -655.875778 0.000193 BFGS: 193 01:33:20 -655.875772 0.000196 BFGS: 194 01:33:21 -655.875774 0.000209 BFGS: 195 01:33:22 -655.875774 0.000209 BFGS: 196 01:33:22 -655.875771 0.000233 BFGS: 197 01:33:22 -655.875774 0.000242 BFGS: 198 01:33:23 -655.875776 0.000233 BFGS: 199 01:33:23 -655.875772 0.000185 BFGS: 200 01:33:23 -655.875775 0.000122 BFGS: 201 01:33:24 -655.875769 0.000101 BFGS: 202 01:33:24 -655.875778 0.000102 BFGS: 203 01:33:25 -655.875773 0.000101 BFGS: 204 01:33:26 -655.875771 0.000098 BFGS: 205 01:33:26 -655.875773 0.000095 BFGS: 206 01:33:27 -655.875775 0.000089 BFGS: 207 01:33:27 -655.875771 0.000123 BFGS: 208 01:33:27 -655.875820 0.000200 BFGS: 209 01:33:28 -655.875771 0.000677 BFGS: 210 01:33:28 -655.875775 0.000260 BFGS: 211 01:33:28 -655.875772 0.000165 BFGS: 212 01:33:29 -655.875822 0.000219 BFGS: 213 01:33:29 -655.875770 0.000059 BFGS: 214 01:33:29 -655.875825 0.000218 BFGS: 215 01:33:30 -655.875770 0.000098 BFGS: 216 01:33:30 -655.875772 0.000022 BFGS: 217 01:33:30 -655.875773 0.000017 BFGS: 218 01:33:31 -655.875775 0.000017 BFGS: 219 01:33:31 -655.875768 0.000017 BFGS: 220 01:33:32 -655.875777 0.000017 BFGS: 221 01:33:32 -655.875822 0.000182 BFGS: 222 01:33:33 -655.875774 0.000249 BFGS: 223 01:33:33 -655.875770 0.000089 BFGS: 224 01:33:34 -655.875768 0.000018 BFGS: 225 01:33:35 -655.875823 0.000184 BFGS: 226 01:33:35 -655.875825 0.000169 BFGS: 227 01:33:36 -655.875773 0.000059 BFGS: 228 01:33:37 -655.875768 0.000040 BFGS: 229 01:33:37 -655.875770 0.000021 BFGS: 230 01:33:38 -655.875771 0.000018 BFGS: 231 01:33:38 -655.875817 0.000189 BFGS: 232 01:33:39 -655.875772 0.000018 BFGS: 233 01:33:39 -655.875823 0.000168 BFGS: 234 01:33:39 -655.875771 0.000025 BFGS: 235 01:33:40 -655.875773 0.000042 BFGS: 236 01:33:40 -655.875824 0.000124 BFGS: 237 01:33:40 -655.875821 0.000079 BFGS: 238 01:33:41 -655.875773 0.000111 BFGS: 239 01:33:41 -655.875773 0.000030 BFGS: 240 01:33:41 -655.875775 0.000016 BFGS: 241 01:33:42 -655.875824 0.000195 BFGS: 242 01:33:42 -655.875769 0.000011 BFGS: 243 01:33:42 -655.875768 0.000005 BFGS: 244 01:33:42 -655.875775 0.000005 BFGS: 245 01:33:43 -655.875772 0.000005 BFGS: 246 01:33:43 -655.875771 0.000005 BFGS: 247 01:33:43 -655.875826 0.000184 BFGS: 248 01:33:44 -655.875767 0.000026 BFGS: 249 01:33:44 -655.875772 0.000014 BFGS: 250 01:33:44 -655.875822 0.000193 BFGS: 251 01:33:45 -655.875773 0.000020 BFGS: 252 01:33:45 -655.875820 0.000186 BFGS: 253 01:33:46 -655.875766 0.000039 BFGS: 254 01:33:46 -655.875772 0.000014 BFGS: 255 01:33:46 -655.875771 0.000009 BFGS: 256 01:33:47 -655.875768 0.000010 BFGS: 257 01:33:48 -655.875771 0.000010 BFGS: 258 01:33:48 -655.875772 0.000009 BFGS: 259 01:33:48 -655.875819 0.000177 BFGS: 260 01:33:49 -655.875769 0.000091 BFGS: 261 01:33:50 -655.875768 0.000009 BFGS: 262 01:33:50 -655.875774 0.000009 BFGS: 263 01:33:51 -655.875771 0.000009 BFGS: 264 01:33:51 -655.875769 0.000010 BFGS: 265 01:33:52 -655.875769 0.000010 BFGS: 266 01:33:52 -655.875771 0.000009 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9898 02:34:43 -655.875771 0.000008 BFGS: 9899 02:34:43 -655.875770 0.000008 BFGS: 9900 02:34:43 -655.875771 0.000008 BFGS: 9901 02:34:44 -655.875770 0.000008 BFGS: 9902 02:34:44 -655.875771 0.000008 BFGS: 9903 02:34:44 -655.875770 0.000008 BFGS: 9904 02:34:45 -655.875772 0.000008 BFGS: 9905 02:34:45 -655.875771 0.000008 BFGS: 9906 02:34:45 -655.875770 0.000008 BFGS: 9907 02:34:45 -655.875770 0.000008 BFGS: 9908 02:34:46 -655.875771 0.000008 BFGS: 9909 02:34:46 -655.875770 0.000008 BFGS: 9910 02:34:46 -655.875771 0.000008 BFGS: 9911 02:34:46 -655.875770 0.000008 BFGS: 9912 02:34:46 -655.875771 0.000008 BFGS: 9913 02:34:47 -655.875771 0.000008 BFGS: 9914 02:34:47 -655.875770 0.000008 BFGS: 9915 02:34:48 -655.875770 0.000008 BFGS: 9916 02:34:48 -655.875770 0.000008 BFGS: 9917 02:34:48 -655.875772 0.000008 BFGS: 9918 02:34:49 -655.875770 0.000008 BFGS: 9919 02:34:49 -655.875771 0.000008 BFGS: 9920 02:34:49 -655.875770 0.000008 BFGS: 9921 02:34:50 -655.875771 0.000008 BFGS: 9922 02:34:50 -655.875819 0.000178 BFGS: 9923 02:34:51 -655.875771 0.000008 BFGS: 9924 02:34:51 -655.875771 0.000008 BFGS: 9925 02:34:52 -655.875772 0.000008 BFGS: 9926 02:34:52 -655.875770 0.000008 BFGS: 9927 02:34:52 -655.875771 0.000008 BFGS: 9928 02:34:53 -655.875769 0.000008 BFGS: 9929 02:34:53 -655.875820 0.000178 BFGS: 9930 02:34:54 -655.875769 0.000008 BFGS: 9931 02:34:55 -655.875772 0.000008 BFGS: 9932 02:34:55 -655.875770 0.000008 BFGS: 9933 02:34:56 -655.875771 0.000008 BFGS: 9934 02:34:56 -655.875771 0.000008 BFGS: 9935 02:34:56 -655.875771 0.000008 BFGS: 9936 02:34:57 -655.875819 0.000178 BFGS: 9937 02:34:57 -655.875770 0.000008 BFGS: 9938 02:34:57 -655.875821 0.000178 BFGS: 9939 02:34:58 -655.875770 0.000008 BFGS: 9940 02:34:59 -655.875771 0.000008 BFGS: 9941 02:34:59 -655.875771 0.000008 BFGS: 9942 02:35:00 -655.875769 0.000008 BFGS: 9943 02:35:00 -655.875821 0.000178 BFGS: 9944 02:35:00 -655.875819 0.000178 BFGS: 9945 02:35:00 -655.875772 0.000008 BFGS: 9946 02:35:01 -655.875770 0.000008 BFGS: 9947 02:35:01 -655.875820 0.000178 BFGS: 9948 02:35:02 -655.875770 0.000008 BFGS: 9949 02:35:02 -655.875772 0.000008 BFGS: 9950 02:35:02 -655.875819 0.000178 BFGS: 9951 02:35:03 -655.875770 0.000008 BFGS: 9952 02:35:03 -655.875770 0.000008 BFGS: 9953 02:35:03 -655.875820 0.000178 BFGS: 9954 02:35:04 -655.875770 0.000008 BFGS: 9955 02:35:04 -655.875772 0.000008 BFGS: 9956 02:35:04 -655.875770 0.000008 BFGS: 9957 02:35:05 -655.875771 0.000008 BFGS: 9958 02:35:05 -655.875820 0.000178 BFGS: 9959 02:35:06 -655.875770 0.000008 BFGS: 9960 02:35:07 -655.875771 0.000008 BFGS: 9961 02:35:07 -655.875770 0.000008 BFGS: 9962 02:35:07 -655.875770 0.000008 BFGS: 9963 02:35:08 -655.875771 0.000008 BFGS: 9964 02:35:08 -655.875770 0.000008 BFGS: 9965 02:35:08 -655.875771 0.000008 BFGS: 9966 02:35:09 -655.875770 0.000008 BFGS: 9967 02:35:09 -655.875771 0.000008 BFGS: 9968 02:35:09 -655.875820 0.000178 BFGS: 9969 02:35:09 -655.875770 0.000008 BFGS: 9970 02:35:09 -655.875771 0.000008 BFGS: 9971 02:35:10 -655.875772 0.000008 BFGS: 9972 02:35:10 -655.875770 0.000008 BFGS: 9973 02:35:10 -655.875771 0.000008 BFGS: 9974 02:35:10 -655.875770 0.000008 BFGS: 9975 02:35:10 -655.875821 0.000178 BFGS: 9976 02:35:10 -655.875769 0.000008 BFGS: 9977 02:35:11 -655.875771 0.000008 BFGS: 9978 02:35:11 -655.875771 0.000008 BFGS: 9979 02:35:11 -655.875821 0.000178 BFGS: 9980 02:35:11 -655.875770 0.000008 BFGS: 9981 02:35:11 -655.875821 0.000178 BFGS: 9982 02:35:12 -655.875770 0.000008 BFGS: 9983 02:35:12 -655.875771 0.000008 BFGS: 9984 02:35:12 -655.875770 0.000008 BFGS: 9985 02:35:12 -655.875771 0.000008 BFGS: 9986 02:35:12 -655.875770 0.000008 BFGS: 9987 02:35:13 -655.875771 0.000008 BFGS: 9988 02:35:13 -655.875770 0.000008 BFGS: 9989 02:35:13 -655.875771 0.000008 BFGS: 9990 02:35:13 -655.875771 0.000008 BFGS: 9991 02:35:14 -655.875772 0.000008 BFGS: 9992 02:35:14 -655.875770 0.000008 BFGS: 9993 02:35:14 -655.875771 0.000008 BFGS: 9994 02:35:14 -655.875770 0.000008 BFGS: 9995 02:35:14 -655.875772 0.000008 BFGS: 9996 02:35:14 -655.875770 0.000008 BFGS: 9997 02:35:14 -655.875771 0.000008 BFGS: 9998 02:35:14 -655.875770 0.000008 BFGS: 9999 02:35:14 -655.875771 0.000008 BFGS: 10000 02:35:14 -655.875770 0.000008 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.910758608291155e-06 eV/Angstrom Maximum stress component: 4.828311256313653e-08 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 = [[0.23404645 0.36774916 0.66913444] [0.76595355 0.63225084 0.33086556] [0.52496286 0.86511981 0.07848924] [0.47503714 0.13488019 0.92151076] [0.3405134 0.68226177 0.97679817] [0.6594866 0.31773823 0.02320183] [0.14615066 0.5119319 0.86468694] [0.85384934 0.4880681 0.13531306] [0.43091333 0.8115337 0.72633128] [0.56908667 0.1884663 0.27366872] [0.3543997 0.99218288 0.62760374] [0.6456003 0.00781712 0.37239626] [0.43726587 0.86569961 0.3916017 ] [0.56273413 0.13430039 0.6083983 ] [0.00203697 0.64209012 0.38514026] [0.99796303 0.35790988 0.61485974] [0.17978518 0.62066459 0.20318668] [0.82021482 0.37933541 0.79681332] [0.16024612 0.53806305 0.5215488 ] [0.83975388 0.46193695 0.4784512 ] [0.23028739 0.76807532 0.49964124] [0.76971261 0.23192468 0.50035876] [0.44832149 0.32297515 0.10944564] [0.55167851 0.67702485 0.89055436] [0.30958784 0.47809988 0.113551 ] [0.69041216 0.52190012 0.886449 ] [0.38558622 0.22938822 0.65143637] [0.61441378 0.77061178 0.34856363] [0.46924571 0.46219383 0.72698586] [0.53075429 0.53780617 0.27301414] [0.36763568 0.37891766 0.40549151] [0.63236432 0.62108234 0.59450849] [0.36189251 0.35660827 0.61623762] [0.63810749 0.64339173 0.38376238] [0.41162471 0.42803991 0.22028611] [0.58837529 0.57196009 0.77971389] [0.14272344 0.64502696 0.40148635] [0.85727656 0.35497304 0.59851365] [0.36014395 0.85967247 0.56024299] [0.63985605 0.14032753 0.43975701] [0.13314173 0.44065823 0.6675889 ] [0.86685827 0.55934177 0.3324111 ] [0.24064418 0.5737836 0.03974121] [0.75935582 0.4262164 0.96025879] [0.46339718 0.76221344 0.91716727] [0.53660282 0.23778656 0.08283273] [0.55825758 0.87905912 0.29594878] [0.44174242 0.12094088 0.70405122]] cellpar = Cell([[11.652541563928247, 0.02341365162581271, -0.004599131786001771], [-2.994325073023172, 11.322725388803331, 0.13000409854856065], [-0.8166862922039094, -0.7719654119031443, 7.417367336770334]]) forces = [[-1.91160476e-06 1.09920170e-06 1.86205907e-07] [ 1.91160476e-06 -1.09920170e-06 -1.86205907e-07] [-3.55865146e-06 8.46750262e-07 -3.88649410e-07] [ 3.55865146e-06 -8.46750262e-07 3.88649410e-07] [ 7.19729127e-08 -2.92880613e-08 4.22698497e-07] [-7.19729127e-08 2.92880613e-08 -4.22698497e-07] [-4.41228544e-07 -1.82355255e-07 -2.31680279e-07] [ 4.41228544e-07 1.82355255e-07 2.31680279e-07] [-3.02457770e-07 1.95556268e-06 -1.06446005e-07] [ 3.02457770e-07 -1.95556268e-06 1.06446005e-07] [ 2.80701487e-06 -2.15856283e-06 1.67067795e-08] [-2.80701487e-06 2.15856283e-06 -1.67067795e-08] [ 1.07216896e-06 1.08836959e-06 -4.83328253e-07] [-1.07216896e-06 -1.08836959e-06 4.83328253e-07] [-1.35313097e-06 6.03208089e-07 -2.76873099e-07] [ 1.35313097e-06 -6.03208089e-07 2.76873099e-07] [-2.64748859e-07 -3.82224471e-07 6.95810496e-08] [ 2.64748859e-07 3.82224471e-07 -6.95810496e-08] [ 4.07242721e-07 -7.60189400e-07 -9.49054541e-08] [-4.07242721e-07 7.60189400e-07 9.49054541e-08] [ 3.22802087e-07 -2.60042221e-07 -6.00356005e-07] [-3.22802087e-07 2.60042221e-07 6.00356005e-07] [ 1.06915751e-06 -4.95307714e-07 -1.68832643e-07] [-1.06915751e-06 4.95307714e-07 1.68832643e-07] [-1.41378015e-06 1.14026205e-06 3.49739246e-07] [ 1.41378015e-06 -1.14026205e-06 -3.49739246e-07] [ 1.72020483e-06 5.36418516e-07 -5.56875672e-07] [-1.72020483e-06 -5.36418516e-07 5.56875672e-07] [ 1.00042828e-06 7.09982239e-07 1.12919716e-06] [-1.00042828e-06 -7.09982239e-07 -1.12919716e-06] [-1.28660983e-06 8.51575489e-07 1.88481820e-07] [ 1.28660983e-06 -8.51575489e-07 -1.88481820e-07] [ 1.89277001e-06 -2.24892729e-06 7.67710690e-07] [-1.89277001e-06 2.24892729e-06 -7.67710690e-07] [ 3.40773791e-06 3.52143530e-07 -3.50808700e-07] [-3.40773791e-06 -3.52143530e-07 3.50808700e-07] [ 2.14868548e-06 1.60263244e-06 3.16613992e-07] [-2.14868548e-06 -1.60263244e-06 -3.16613992e-07] [-4.60274103e-06 -3.49949493e-07 -7.68022879e-07] [ 4.60274103e-06 3.49949493e-07 7.68022879e-07] [ 1.19006109e-06 6.84223182e-08 -7.84444056e-07] [-1.19006109e-06 -6.84223182e-08 7.84444056e-07] [-1.01047814e-06 -4.10172685e-07 1.90569932e-06] [ 1.01047814e-06 4.10172685e-07 -1.90569932e-06] [ 4.35818954e-06 -1.72461125e-06 -9.20467424e-07] [-4.35818954e-06 1.72461125e-06 9.20467424e-07] [ 6.91075861e-06 -4.09899378e-06 1.83154919e-07] [-6.91075861e-06 4.09899378e-06 -1.83154919e-07]] stress = [ 3.23157299e-08 5.00714118e-09 -3.13909624e-08 3.65208256e-09 -1.44266575e-09 4.82831126e-08] energy per atom = -13.664078548628273 =============================================== ==== 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 02:35:28 -631.314562 3.980864 BFGS: 1 02:35:29 -634.336021 2.118275 BFGS: 2 02:35:29 -635.183472 0.812621 BFGS: 3 02:35:30 -635.305428 0.679960 BFGS: 4 02:35:30 -635.560553 0.561710 BFGS: 5 02:35:31 -635.695716 0.516218 BFGS: 6 02:35:31 -635.832850 0.424573 BFGS: 7 02:35:31 -635.873131 0.233987 BFGS: 8 02:35:31 -635.884957 0.199698 BFGS: 9 02:35:32 -635.896426 0.188730 BFGS: 10 02:35:32 -635.912585 0.172515 BFGS: 11 02:35:33 -635.927559 0.153399 BFGS: 12 02:35:33 -635.935171 0.139298 BFGS: 13 02:35:34 -635.938738 0.130697 BFGS: 14 02:35:34 -635.942698 0.119955 BFGS: 15 02:35:34 -635.946664 0.106107 BFGS: 16 02:35:34 -635.948746 0.105976 BFGS: 17 02:35:35 -635.950196 0.110498 BFGS: 18 02:35:35 -635.952425 0.114055 BFGS: 19 02:35:35 -635.956306 0.129453 BFGS: 20 02:35:35 -635.963595 0.180708 BFGS: 21 02:35:36 -635.970894 0.209938 BFGS: 22 02:35:36 -635.979386 0.226086 BFGS: 23 02:35:36 -635.987703 0.233498 BFGS: 24 02:35:37 -635.996652 0.234553 BFGS: 25 02:35:37 -636.005016 0.230771 BFGS: 26 02:35:37 -636.013267 0.223180 BFGS: 27 02:35:38 -636.020906 0.212519 BFGS: 28 02:35:38 -636.028254 0.199345 BFGS: 29 02:35:39 -636.035134 0.184098 BFGS: 30 02:35:39 -636.041406 0.167114 BFGS: 31 02:35:39 -636.047087 0.148684 BFGS: 32 02:35:40 -636.052302 0.128973 BFGS: 33 02:35:41 -636.056842 0.121834 BFGS: 34 02:35:41 -636.060703 0.121571 BFGS: 35 02:35:42 -636.063700 0.121226 BFGS: 36 02:35:42 -636.066317 0.120828 BFGS: 37 02:35:42 -636.068150 0.120276 BFGS: 38 02:35:43 -636.069471 0.119530 BFGS: 39 02:35:43 -636.071876 0.118578 BFGS: 40 02:35:44 -636.074328 0.117255 BFGS: 41 02:35:44 -636.078443 0.115709 BFGS: 42 02:35:44 -636.082142 0.113741 BFGS: 43 02:35:45 -636.088060 0.127610 BFGS: 44 02:35:45 -636.093101 0.140419 BFGS: 45 02:35:45 -636.098847 0.148577 BFGS: 46 02:35:46 -636.104814 0.151681 BFGS: 47 02:35:46 -636.110259 0.149436 BFGS: 48 02:35:46 -636.115079 0.141601 BFGS: 49 02:35:47 -636.119321 0.128059 BFGS: 50 02:35:47 -636.124706 0.108930 BFGS: 51 02:35:48 -636.128172 0.102211 BFGS: 52 02:35:48 -636.132332 0.118405 BFGS: 53 02:35:48 -636.135688 0.133900 BFGS: 54 02:35:48 -636.139921 0.142921 BFGS: 55 02:35:49 -636.145350 0.146958 BFGS: 56 02:35:49 -636.149980 0.147779 BFGS: 57 02:35:49 -636.154602 0.144166 BFGS: 58 02:35:49 -636.160526 0.136964 BFGS: 59 02:35:49 -636.165081 0.127193 BFGS: 60 02:35:49 -636.170049 0.127854 BFGS: 61 02:35:49 -636.173866 0.129914 BFGS: 62 02:35:49 -636.177783 0.131803 BFGS: 63 02:35:49 -636.181441 0.133551 BFGS: 64 02:35:49 -636.184749 0.135138 BFGS: 65 02:35:49 -636.188763 0.136619 BFGS: 66 02:35:49 -636.192564 0.137976 BFGS: 67 02:35:49 -636.195596 0.139259 BFGS: 68 02:35:50 -636.198388 0.140428 BFGS: 69 02:35:50 -636.201737 0.141523 BFGS: 70 02:35:50 -636.204663 0.142531 BFGS: 71 02:35:51 -636.208675 0.143527 BFGS: 72 02:35:51 -636.212137 0.144469 BFGS: 73 02:35:51 -636.215820 0.145349 BFGS: 74 02:35:51 -636.218900 0.146189 BFGS: 75 02:35:51 -636.222040 0.146988 BFGS: 76 02:35:52 -636.225026 0.147732 BFGS: 77 02:35:52 -636.228337 0.148456 BFGS: 78 02:35:52 -636.231791 0.149146 BFGS: 79 02:35:52 -636.235188 0.149799 BFGS: 80 02:35:52 -636.238867 0.150429 BFGS: 81 02:35:52 -636.242166 0.151044 BFGS: 82 02:35:52 -636.245731 0.155268 BFGS: 83 02:35:53 -636.249383 0.160295 BFGS: 84 02:35:53 -636.252897 0.165013 BFGS: 85 02:35:53 -636.256636 0.169465 BFGS: 86 02:35:53 -636.260608 0.173658 BFGS: 87 02:35:53 -636.264302 0.177598 BFGS: 88 02:35:54 -636.268177 0.181342 BFGS: 89 02:35:54 -636.272099 0.184887 BFGS: 90 02:35:54 -636.276239 0.188261 BFGS: 91 02:35:54 -636.280201 0.191447 BFGS: 92 02:35:54 -636.283948 0.194480 BFGS: 93 02:35:55 -636.288190 0.197327 BFGS: 94 02:35:55 -636.292614 0.200045 BFGS: 95 02:35:55 -636.296567 0.202660 BFGS: 96 02:35:55 -636.300755 0.205182 BFGS: 97 02:35:55 -636.304929 0.207604 BFGS: 98 02:35:55 -636.309228 0.209931 BFGS: 99 02:35:56 -636.312622 0.212158 BFGS: 100 02:35:56 -636.316717 0.214279 BFGS: 101 02:35:56 -636.320865 0.216340 BFGS: 102 02:35:57 -636.325301 0.218333 BFGS: 103 02:35:57 -636.330453 0.220243 BFGS: 104 02:35:58 -636.334844 0.222068 BFGS: 105 02:35:58 -636.340492 0.223833 BFGS: 106 02:35:58 -636.345154 0.225504 BFGS: 107 02:35:58 -636.349599 0.227126 BFGS: 108 02:35:59 -636.353922 0.228702 BFGS: 109 02:35:59 -636.358483 0.230253 BFGS: 110 02:35:59 -636.363966 0.231772 BFGS: 111 02:36:00 -636.368702 0.233195 BFGS: 112 02:36:00 -636.373802 0.234631 BFGS: 113 02:36:00 -636.379254 0.235977 BFGS: 114 02:36:00 -636.383646 0.237231 BFGS: 115 02:36:00 -636.388643 0.238490 BFGS: 116 02:36:00 -636.393334 0.239714 BFGS: 117 02:36:01 -636.398071 0.240914 BFGS: 118 02:36:01 -636.403251 0.242085 BFGS: 119 02:36:01 -636.408487 0.243205 BFGS: 120 02:36:01 -636.413259 0.244266 BFGS: 121 02:36:01 -636.418014 0.245321 BFGS: 122 02:36:02 -636.422825 0.246361 BFGS: 123 02:36:02 -636.428326 0.247373 BFGS: 124 02:36:02 -636.433759 0.248318 BFGS: 125 02:36:02 -636.438366 0.249219 BFGS: 126 02:36:03 -636.443380 0.250124 BFGS: 127 02:36:03 -636.448728 0.251014 BFGS: 128 02:36:03 -636.454287 0.251858 BFGS: 129 02:36:03 -636.459527 0.252675 BFGS: 130 02:36:04 -636.465104 0.253455 BFGS: 131 02:36:04 -636.470193 0.254192 BFGS: 132 02:36:04 -636.476324 0.254910 BFGS: 133 02:36:04 -636.482593 0.255566 BFGS: 134 02:36:05 -636.488227 0.256172 BFGS: 135 02:36:06 -636.493177 0.256792 BFGS: 136 02:36:06 -636.498012 0.257402 BFGS: 137 02:36:07 -636.503877 0.258002 BFGS: 138 02:36:08 -636.508728 0.258561 BFGS: 139 02:36:08 -636.513847 0.259103 BFGS: 140 02:36:09 -636.518789 0.259612 BFGS: 141 02:36:10 -636.524229 0.260095 BFGS: 142 02:36:10 -636.530340 0.260486 BFGS: 143 02:36:11 -636.535236 0.260873 BFGS: 144 02:36:12 -636.540188 0.261245 BFGS: 145 02:36:13 -636.545347 0.261592 BFGS: 146 02:36:13 -636.550484 0.261899 BFGS: 147 02:36:14 -636.555850 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0.000001 BFGS: 9977 03:26:15 -638.895042 0.000000 BFGS: 9978 03:26:16 -638.895037 0.000000 BFGS: 9979 03:26:16 -638.895039 0.000000 BFGS: 9980 03:26:17 -638.895042 0.000001 BFGS: 9981 03:26:17 -638.895039 0.000000 BFGS: 9982 03:26:17 -638.895040 0.000000 BFGS: 9983 03:26:18 -638.895040 0.000000 BFGS: 9984 03:26:18 -638.895040 0.000001 BFGS: 9985 03:26:19 -638.895037 0.000000 BFGS: 9986 03:26:20 -638.895041 0.000000 BFGS: 9987 03:26:21 -638.895038 0.000000 BFGS: 9988 03:26:21 -638.895039 0.000000 BFGS: 9989 03:26:22 -638.895039 0.000001 BFGS: 9990 03:26:22 -638.895041 0.000001 BFGS: 9991 03:26:23 -638.895037 0.000000 BFGS: 9992 03:26:23 -638.895041 0.000000 BFGS: 9993 03:26:24 -638.895040 0.000000 BFGS: 9994 03:26:25 -638.895038 0.000001 BFGS: 9995 03:26:25 -638.895041 0.000000 BFGS: 9996 03:26:26 -638.895040 0.000000 BFGS: 9997 03:26:26 -638.895040 0.000001 BFGS: 9998 03:26:27 -638.895042 0.000001 BFGS: 9999 03:26:27 -638.895038 0.000000 BFGS: 10000 03:26:28 -638.895041 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.5148097159369497e-07 eV/Angstrom Maximum stress component: 2.5764901524691235e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.71176240e-01 7.67106353e-01 2.46863490e-01] [3.28823760e-01 2.32893647e-01 7.53136510e-01] [5.00000000e-01 7.01822339e-01 4.20295327e-01] [5.00000000e-01 2.98177661e-01 5.79704673e-01] [6.58980167e-01 8.43608822e-01 5.56257905e-01] [3.41019833e-01 1.56391178e-01 4.43742095e-01] [5.00000001e-01 9.53067530e-01 3.29004488e-01] [4.99999999e-01 4.69324699e-02 6.70995512e-01] [8.03409001e-01 3.15550866e-01 5.48999384e-01] [1.96590999e-01 6.84449134e-01 4.51000616e-01] [8.41019575e-01 5.56258220e-01 1.56390772e-01] [1.58980425e-01 4.43741780e-01 8.43609228e-01] [6.96590423e-01 5.48999316e-01 6.84449888e-01] [3.03409577e-01 4.51000684e-01 3.15550112e-01] [8.03409002e-01 6.84449137e-01 4.51000626e-01] [1.96590998e-01 3.15550863e-01 5.48999374e-01] [8.28823657e-01 7.53136014e-01 7.67106153e-01] [1.71176343e-01 2.46863986e-01 2.32893847e-01] [8.98192631e-11 3.29004885e-01 4.69325681e-02] [1.00000000e+00 6.70995115e-01 9.53067432e-01] [6.71176236e-01 2.32893648e-01 7.53136517e-01] [3.28823764e-01 7.67106352e-01 2.46863483e-01] [6.58980168e-01 1.56391179e-01 4.43742102e-01] [3.41019832e-01 8.43608821e-01 5.56257898e-01] [6.96590427e-01 4.51000685e-01 3.15550118e-01] [3.03409573e-01 5.48999315e-01 6.84449882e-01] [5.26783994e-09 4.20295882e-01 2.98177423e-01] [9.99999995e-01 5.79704118e-01 7.01822577e-01] [8.41019568e-01 4.43741781e-01 8.43609241e-01] [1.58980432e-01 5.56258219e-01 1.56390759e-01] [8.28823663e-01 2.46863986e-01 2.32893860e-01] [1.71176337e-01 7.53136014e-01 7.67106140e-01] [7.45627082e-01 2.77684726e-01 3.75935930e-01] [2.54372918e-01 7.22315274e-01 6.24064070e-01] [5.93081707e-01 1.67507128e-01 6.13365371e-01] [4.06918293e-01 8.32492872e-01 3.86634629e-01] [7.45627080e-01 7.22315275e-01 6.24064079e-01] [2.54372920e-01 2.77684725e-01 3.75935921e-01] [7.54372709e-01 6.24064053e-01 2.77684367e-01] [2.45627291e-01 3.75935947e-01 7.22315633e-01] [9.06918139e-01 6.13364884e-01 8.32493031e-01] [9.30818609e-02 3.86635116e-01 1.67506969e-01] [9.06918145e-01 3.86635117e-01 1.67506981e-01] [9.30818553e-02 6.13364883e-01 8.32493019e-01] [5.93081708e-01 8.32492873e-01 3.86634633e-01] [4.06918292e-01 1.67507127e-01 6.13365367e-01] [7.54372705e-01 3.75935949e-01 7.22315642e-01] [2.45627295e-01 6.24064051e-01 2.77684358e-01]] cellpar = Cell([[13.352217813564055, 0.3246982735472075, 0.22991940614242304], [-0.20396842128015988, 8.122927205536945, 0.37374048400835186], [-0.1307268127854115, -0.37707550848343735, 8.124278054395896]]) forces = [[ 1.23402189e-08 -5.02437824e-09 2.95468670e-08] [-1.23402189e-08 5.02437824e-09 -2.95468670e-08] [ 6.72682727e-09 -1.38978944e-08 5.16076493e-09] [-6.72682727e-09 1.38978944e-08 -5.16076493e-09] [ 2.88821687e-08 -3.01836179e-08 -4.44523541e-08] [-2.88821687e-08 3.01836179e-08 4.44523541e-08] [-8.14919894e-09 3.37346025e-09 -3.37281297e-10] [ 8.14919894e-09 -3.37346025e-09 3.37281297e-10] [ 3.78769937e-08 1.20204884e-08 -2.27195407e-08] [-3.78769937e-08 -1.20204884e-08 2.27195407e-08] [ 5.64194467e-09 -4.97275299e-09 6.81798437e-10] [-5.64194467e-09 4.97275299e-09 -6.81798437e-10] [-4.69178641e-09 -1.50697448e-09 -2.93015397e-08] [ 4.69178641e-09 1.50697448e-09 2.93015397e-08] [-1.89596825e-08 1.35812127e-08 4.93431200e-09] [ 1.89596825e-08 -1.35812127e-08 -4.93431200e-09] [-2.05342917e-09 4.32047032e-09 9.75636688e-09] [ 2.05342917e-09 -4.32047032e-09 -9.75636688e-09] [ 4.62852026e-10 5.98732212e-08 6.59473741e-09] [-4.62852026e-10 -5.98732212e-08 -6.59473741e-09] [ 1.50865422e-09 -1.11764536e-08 -2.81650629e-08] [-1.50865422e-09 1.11764536e-08 2.81650629e-08] [ 2.41421450e-08 1.25611568e-08 2.83183128e-08] [-2.41421450e-08 -1.25611568e-08 -2.83183128e-08] [-6.15560281e-09 -4.23065726e-09 1.55498156e-08] [ 6.15560281e-09 4.23065726e-09 -1.55498156e-08] [-6.06915760e-08 -1.92021919e-08 1.57702635e-08] [ 6.06915760e-08 1.92021919e-08 -1.57702635e-08] [ 1.47028283e-08 -5.71795548e-09 -1.06100126e-08] [-1.47028283e-08 5.71795548e-09 1.06100126e-08] [ 2.49084021e-08 1.56982930e-08 1.45594522e-08] [-2.49084021e-08 -1.56982930e-08 -1.45594522e-08] [ 3.51480972e-07 2.56243526e-07 -3.00499063e-08] [-3.51480972e-07 -2.56243526e-07 3.00499063e-08] [-1.72922944e-07 -7.70483207e-08 1.43932144e-07] [ 1.72922944e-07 7.70483207e-08 -1.43932144e-07] [ 4.51949786e-08 -6.00391835e-08 -8.97208079e-08] [-4.51949786e-08 6.00391835e-08 8.97208079e-08] [ 5.55498603e-09 2.26203022e-08 1.74530982e-07] [-5.55498603e-09 -2.26203022e-08 -1.74530982e-07] [ 8.74163147e-08 -9.23744569e-08 6.34938157e-08] [-8.74163147e-08 9.23744569e-08 -6.34938157e-08] [-2.03089108e-07 -8.21090874e-08 1.55701388e-07] [ 2.03089108e-07 8.21090874e-08 -1.55701388e-07] [-1.47655833e-07 6.37128903e-08 -1.37620417e-07] [ 1.47655833e-07 -6.37128903e-08 1.37620417e-07] [ 2.26624369e-08 -1.55359530e-08 -2.15441870e-07] [-2.26624369e-08 1.55359530e-08 2.15441870e-07]] stress = [-7.13907434e-10 1.15426275e-10 2.57649015e-09 1.16901824e-09 -7.09831113e-10 1.14712360e-09] energy per atom = -13.310313345589654 =============================================== ==== 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 03:26:37 -655.555538 1.791442 BFGS: 1 03:26:38 -656.047879 0.909357 BFGS: 2 03:26:38 -656.207682 0.467878 BFGS: 3 03:26:39 -656.288205 0.418001 BFGS: 4 03:26:39 -656.332237 0.246833 BFGS: 5 03:26:40 -656.349779 0.253184 BFGS: 6 03:26:40 -656.368576 0.252809 BFGS: 7 03:26:41 -656.387314 0.243694 BFGS: 8 03:26:41 -656.406949 0.238132 BFGS: 9 03:26:42 -656.424304 0.244071 BFGS: 10 03:26:43 -656.438807 0.198788 BFGS: 11 03:26:43 -656.450120 0.158843 BFGS: 12 03:26:44 -656.457372 0.117954 BFGS: 13 03:26:44 -656.462272 0.087692 BFGS: 14 03:26:45 -656.465899 0.080754 BFGS: 15 03:26:45 -656.468257 0.068911 BFGS: 16 03:26:45 -656.470100 0.062402 BFGS: 17 03:26:46 -656.471810 0.064179 BFGS: 18 03:26:46 -656.473836 0.068980 BFGS: 19 03:26:46 -656.476114 0.073771 BFGS: 20 03:26:47 -656.478317 0.071086 BFGS: 21 03:26:47 -656.480168 0.068626 BFGS: 22 03:26:47 -656.481841 0.060146 BFGS: 23 03:26:48 -656.483502 0.057053 BFGS: 24 03:26:48 -656.485181 0.062239 BFGS: 25 03:26:49 -656.486874 0.060478 BFGS: 26 03:26:49 -656.488162 0.056363 BFGS: 27 03:26:50 -656.489337 0.055479 BFGS: 28 03:26:50 -656.490607 0.047275 BFGS: 29 03:26:50 -656.491634 0.051969 BFGS: 30 03:26:51 -656.492672 0.062955 BFGS: 31 03:26:51 -656.493730 0.059961 BFGS: 32 03:26:52 -656.494983 0.041793 BFGS: 33 03:26:52 -656.495924 0.042104 BFGS: 34 03:26:53 -656.496581 0.041470 BFGS: 35 03:26:53 -656.497479 0.042645 BFGS: 36 03:26:54 -656.498631 0.056751 BFGS: 37 03:26:54 -656.499757 0.055843 BFGS: 38 03:26:55 -656.500664 0.045808 BFGS: 39 03:26:55 -656.501239 0.046335 BFGS: 40 03:26:56 -656.502093 0.038830 BFGS: 41 03:26:56 -656.502784 0.046484 BFGS: 42 03:26:56 -656.503466 0.049580 BFGS: 43 03:26:57 -656.504138 0.045592 BFGS: 44 03:26:57 -656.504922 0.034095 BFGS: 45 03:26:58 -656.505545 0.032036 BFGS: 46 03:26:58 -656.506004 0.025887 BFGS: 47 03:26:59 -656.506338 0.028062 BFGS: 48 03:26:59 -656.506846 0.026489 BFGS: 49 03:26:59 -656.507205 0.029334 BFGS: 50 03:27:00 -656.507703 0.025062 BFGS: 51 03:27:00 -656.508214 0.026162 BFGS: 52 03:27:01 -656.508622 0.027839 BFGS: 53 03:27:01 -656.509442 0.031784 BFGS: 54 03:27:02 -656.510243 0.047583 BFGS: 55 03:27:02 -656.511286 0.051526 BFGS: 56 03:27:02 -656.511980 0.042277 BFGS: 57 03:27:03 -656.512550 0.040606 BFGS: 58 03:27:03 -656.513121 0.040405 BFGS: 59 03:27:03 -656.513827 0.038454 BFGS: 60 03:27:03 -656.514786 0.045680 BFGS: 61 03:27:04 -656.516055 0.044724 BFGS: 62 03:27:04 -656.516639 0.037043 BFGS: 63 03:27:04 -656.517389 0.042736 BFGS: 64 03:27:05 -656.518218 0.044669 BFGS: 65 03:27:05 -656.518927 0.034135 BFGS: 66 03:27:06 -656.519551 0.031657 BFGS: 67 03:27:06 -656.520652 0.031523 BFGS: 68 03:27:06 -656.521348 0.029866 BFGS: 69 03:27:07 -656.521660 0.024911 BFGS: 70 03:27:07 -656.521906 0.021657 BFGS: 71 03:27:07 -656.522498 0.020433 BFGS: 72 03:27:08 -656.522852 0.019597 BFGS: 73 03:27:08 -656.523033 0.016291 BFGS: 74 03:27:09 -656.523185 0.016089 BFGS: 75 03:27:09 -656.523322 0.018637 BFGS: 76 03:27:10 -656.523479 0.020482 BFGS: 77 03:27:10 -656.523661 0.021128 BFGS: 78 03:27:11 -656.524515 0.016150 BFGS: 79 03:27:11 -656.524638 0.016890 BFGS: 80 03:27:12 -656.524769 0.017593 BFGS: 81 03:27:12 -656.525298 0.026485 BFGS: 82 03:27:12 -656.525512 0.028645 BFGS: 83 03:27:13 -656.525575 0.021611 BFGS: 84 03:27:13 -656.525785 0.022576 BFGS: 85 03:27:13 -656.525367 0.024486 BFGS: 86 03:27:13 -656.525587 0.023736 BFGS: 87 03:27:14 -656.525810 0.017783 BFGS: 88 03:27:14 -656.525973 0.021633 BFGS: 89 03:27:14 -656.526119 0.022263 BFGS: 90 03:27:14 -656.527151 0.018933 BFGS: 91 03:27:15 -656.527101 0.019178 BFGS: 92 03:27:15 -656.527384 0.015199 BFGS: 93 03:27:15 -656.527469 0.015821 BFGS: 94 03:27:15 -656.527543 0.019780 BFGS: 95 03:27:15 -656.527701 0.022944 BFGS: 96 03:27:16 -656.527848 0.015743 BFGS: 97 03:27:16 -656.528131 0.013086 BFGS: 98 03:27:16 -656.528211 0.016078 BFGS: 99 03:27:16 -656.528493 0.023374 BFGS: 100 03:27:16 -656.528860 0.025376 BFGS: 101 03:27:17 -656.528169 0.020625 BFGS: 102 03:27:17 -656.528297 0.018135 BFGS: 103 03:27:17 -656.528714 0.015296 BFGS: 104 03:27:17 -656.528836 0.023165 BFGS: 105 03:27:17 -656.529001 0.023389 BFGS: 106 03:27:18 -656.529133 0.020604 BFGS: 107 03:27:18 -656.529257 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-656.530673 0.000000 BFGS: 9914 04:37:26 -656.530674 0.000000 BFGS: 9915 04:37:27 -656.530674 0.000000 BFGS: 9916 04:37:27 -656.530675 0.000000 BFGS: 9917 04:37:28 -656.530671 0.000000 BFGS: 9918 04:37:28 -656.530674 0.000000 BFGS: 9919 04:37:29 -656.530675 0.000000 BFGS: 9920 04:37:29 -656.530675 0.000001 BFGS: 9921 04:37:30 -656.530674 0.000000 BFGS: 9922 04:37:30 -656.530675 0.000000 BFGS: 9923 04:37:31 -656.530673 0.000000 BFGS: 9924 04:37:31 -656.530674 0.000000 BFGS: 9925 04:37:32 -656.530673 0.000000 BFGS: 9926 04:37:32 -656.530676 0.000000 BFGS: 9927 04:37:33 -656.530673 0.000000 BFGS: 9928 04:37:33 -656.530674 0.000000 BFGS: 9929 04:37:34 -656.530673 0.000000 BFGS: 9930 04:37:34 -656.530675 0.000000 BFGS: 9931 04:37:35 -656.530673 0.000000 BFGS: 9932 04:37:35 -656.530675 0.000000 BFGS: 9933 04:37:35 -656.530673 0.000000 BFGS: 9934 04:37:36 -656.530675 0.000000 BFGS: 9935 04:37:36 -656.530674 0.000000 BFGS: 9936 04:37:36 -656.530674 0.000001 BFGS: 9937 04:37:37 -656.530675 0.000000 BFGS: 9938 04:37:37 -656.530674 0.000000 BFGS: 9939 04:37:37 -656.530673 0.000000 BFGS: 9940 04:37:38 -656.530674 0.000000 BFGS: 9941 04:37:38 -656.530673 0.000000 BFGS: 9942 04:37:38 -656.530676 0.000000 BFGS: 9943 04:37:39 -656.530673 0.000000 BFGS: 9944 04:37:39 -656.530674 0.000000 BFGS: 9945 04:37:39 -656.530674 0.000000 BFGS: 9946 04:37:40 -656.530674 0.000000 BFGS: 9947 04:37:40 -656.530672 0.000001 BFGS: 9948 04:37:40 -656.530675 0.000000 BFGS: 9949 04:37:41 -656.530673 0.000000 BFGS: 9950 04:37:41 -656.530674 0.000000 BFGS: 9951 04:37:42 -656.530674 0.000000 BFGS: 9952 04:37:42 -656.530675 0.000001 BFGS: 9953 04:37:43 -656.530673 0.000000 BFGS: 9954 04:37:43 -656.530674 0.000000 BFGS: 9955 04:37:44 -656.530673 0.000000 BFGS: 9956 04:37:44 -656.530674 0.000000 BFGS: 9957 04:37:45 -656.530673 0.000000 BFGS: 9958 04:37:46 -656.530673 0.000000 BFGS: 9959 04:37:46 -656.530676 0.000000 BFGS: 9960 04:37:47 -656.530673 0.000000 BFGS: 9961 04:37:48 -656.530674 0.000000 BFGS: 9962 04:37:49 -656.530673 0.000000 BFGS: 9963 04:37:49 -656.530673 0.000000 BFGS: 9964 04:37:50 -656.530674 0.000000 BFGS: 9965 04:37:51 -656.530676 0.000000 BFGS: 9966 04:37:51 -656.530672 0.000001 BFGS: 9967 04:37:52 -656.530674 0.000000 BFGS: 9968 04:37:53 -656.530673 0.000000 BFGS: 9969 04:37:53 -656.530674 0.000001 BFGS: 9970 04:37:54 -656.530673 0.000000 BFGS: 9971 04:37:54 -656.530676 0.000000 BFGS: 9972 04:37:55 -656.530673 0.000000 BFGS: 9973 04:37:55 -656.530673 0.000000 BFGS: 9974 04:37:56 -656.530675 0.000000 BFGS: 9975 04:37:56 -656.530674 0.000000 BFGS: 9976 04:37:57 -656.530674 0.000000 BFGS: 9977 04:37:57 -656.530674 0.000001 BFGS: 9978 04:37:58 -656.530673 0.000000 BFGS: 9979 04:37:58 -656.530676 0.000000 BFGS: 9980 04:37:59 -656.530672 0.000001 BFGS: 9981 04:37:59 -656.530673 0.000000 BFGS: 9982 04:37:59 -656.530674 0.000000 BFGS: 9983 04:38:00 -656.530675 0.000000 BFGS: 9984 04:38:01 -656.530673 0.000000 BFGS: 9985 04:38:01 -656.530675 0.000000 BFGS: 9986 04:38:01 -656.530674 0.000000 BFGS: 9987 04:38:02 -656.530674 0.000000 BFGS: 9988 04:38:02 -656.530672 0.000001 BFGS: 9989 04:38:03 -656.530674 0.000000 BFGS: 9990 04:38:03 -656.530673 0.000000 BFGS: 9991 04:38:04 -656.530675 0.000001 BFGS: 9992 04:38:04 -656.530673 0.000000 BFGS: 9993 04:38:04 -656.530674 0.000000 BFGS: 9994 04:38:05 -656.530673 0.000000 BFGS: 9995 04:38:05 -656.530674 0.000000 BFGS: 9996 04:38:06 -656.530672 0.000000 BFGS: 9997 04:38:06 -656.530676 0.000001 BFGS: 9998 04:38:07 -656.530673 0.000000 BFGS: 9999 04:38:07 -656.530674 0.000000 BFGS: 10000 04:38:08 -656.530673 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.480756611671244e-07 eV/Angstrom Maximum stress component: 2.0138602572227934e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.11861477 0.57111376 0.68557193] [0.88138523 0.42888624 0.31442807] [0.57141856 0.37406243 0.10957109] [0.42858144 0.62593757 0.89042891] [0.47928523 0.10146071 0.88371392] [0.52071477 0.89853929 0.11628608] [0.38598615 0.29840205 0.00993826] [0.61401385 0.70159795 0.99006174] [0.37991739 0.28421505 0.52104367] [0.62008261 0.71578495 0.47895633] [0.31356279 0.31775079 0.67377222] [0.68643721 0.68224921 0.32622778] [0.27155711 0.34760783 0.8338852 ] [0.72844289 0.65239217 0.1661148 ] [0.41766121 0.31050323 0.19277776] [0.58233879 0.68949677 0.80722224] [0.46076341 0.90174236 0.65227985] [0.53923659 0.09825764 0.34772015] [0.48437465 0.621997 0.32645337] [0.51562535 0.378003 0.67354663] [0.3356422 0.32753185 0.34200613] [0.6643578 0.67246815 0.65799387] [0.81555354 0.47176137 0.56916785] [0.18444646 0.52823863 0.43083215] [0.24345551 0.00201416 0.43006351] [0.75654449 0.99798584 0.56993649] [0.13397994 0.87644038 0.54820866] [0.86602006 0.12355962 0.45179134] [0.82922284 0.95510629 0.28754892] [0.17077716 0.04489371 0.71245108] [0.96754745 0.02078069 0.62236354] [0.03245255 0.97921931 0.37763646] [0.0960001 0.87641823 0.64370619] [0.9039999 0.12358177 0.35629381] [0.44085374 0.34709798 0.30086478] [0.55914626 0.65290202 0.69913522] [0.21663682 0.31961406 0.7283051 ] [0.78336318 0.68038594 0.2716949 ] [0.28571696 0.28306626 0.42876839] [0.71428304 0.71693374 0.57123161] [0.41843673 0.22116592 0.62971591] [0.58156327 0.77883408 0.37028409] [0.38739841 0.34818201 0.90416574] [0.61260159 0.65181799 0.09583426] [0.47021432 0.21759335 0.10821496] [0.52978568 0.78240665 0.89178504] [0.14863827 0.84369909 0.4451552 ] [0.85136173 0.15630091 0.5548448 ]] cellpar = Cell([[12.704350488944659, 0.009608324727586987, 0.004631349231978621], [0.9404499461905197, 4.9996287577720535, 0.02468048037505418], [-3.3950408356556214, 0.8585999070576467, 14.768145635829816]]) forces = [[-9.89210561e-10 -3.96115633e-08 1.33762945e-08] [ 9.89210561e-10 3.96115633e-08 -1.33762945e-08] [ 4.28569846e-08 8.99417202e-08 -2.39011080e-08] [-4.28569846e-08 -8.99417202e-08 2.39011080e-08] [ 1.29961929e-08 6.38435935e-08 1.70712060e-08] [-1.29961929e-08 -6.38435935e-08 -1.70712060e-08] [-6.30273466e-09 -4.27570946e-08 -1.88305257e-08] [ 6.30273466e-09 4.27570946e-08 1.88305257e-08] [-2.72698572e-08 -1.37415802e-08 2.68717451e-08] [ 2.72698572e-08 1.37415802e-08 -2.68717451e-08] [-3.75689900e-08 3.80879948e-09 3.65279552e-08] [ 3.75689900e-08 -3.80879948e-09 -3.65279552e-08] [ 2.97813104e-08 4.48152563e-09 3.77021760e-08] [-2.97813104e-08 -4.48152563e-09 -3.77021760e-08] [-1.14972299e-08 1.99809105e-08 5.91970809e-08] [ 1.14972299e-08 -1.99809105e-08 -5.91970809e-08] [-1.37980811e-08 2.46911903e-09 -3.79991315e-08] [ 1.37980811e-08 -2.46911903e-09 3.79991315e-08] [ 1.16312346e-09 8.24004322e-09 -1.00113142e-09] [-1.16312346e-09 -8.24004322e-09 1.00113142e-09] [ 5.53467313e-08 8.15208690e-09 -2.70630572e-08] [-5.53467313e-08 -8.15208690e-09 2.70630572e-08] [-1.97823952e-08 -2.76089169e-08 -8.14349118e-10] [ 1.97823952e-08 2.76089169e-08 8.14349118e-10] [-5.61221377e-09 3.64730631e-08 9.33804520e-09] [ 5.61221377e-09 -3.64730631e-08 -9.33804520e-09] [ 1.13909354e-08 -3.57287867e-08 6.73045264e-09] [-1.13909354e-08 3.57287867e-08 -6.73045264e-09] [ 5.58063163e-08 -2.06272502e-08 6.09823439e-08] [-5.58063163e-08 2.06272502e-08 -6.09823439e-08] [ 6.85119028e-08 5.37513982e-09 4.06515664e-08] [-6.85119028e-08 -5.37513982e-09 -4.06515664e-08] [-2.92367695e-08 7.68659708e-08 -1.01851622e-08] [ 2.92367695e-08 -7.68659708e-08 1.01851622e-08] [-1.84986597e-08 -3.02829625e-08 4.20121978e-08] [ 1.84986597e-08 3.02829625e-08 -4.20121978e-08] [ 4.24187399e-09 2.34595511e-08 -6.08962770e-08] [-4.24187399e-09 -2.34595511e-08 6.08962770e-08] [-3.18259851e-08 -1.39640946e-08 -3.92227017e-08] [ 3.18259851e-08 1.39640946e-08 3.92227017e-08] [ 1.48075661e-07 -2.30363472e-08 -6.00620001e-08] [-1.48075661e-07 2.30363472e-08 6.00620001e-08] [ 3.20033878e-08 1.66146652e-08 -4.25858046e-08] [-3.20033878e-08 -1.66146652e-08 4.25858046e-08] [-7.88279717e-09 1.12697824e-07 -4.24102178e-08] [ 7.88279717e-09 -1.12697824e-07 4.24102178e-08] [ 3.95732061e-08 4.38395479e-09 -7.45374278e-09] [-3.95732061e-08 -4.38395479e-09 7.45374278e-09]] stress = [ 8.79685579e-10 -3.28249138e-10 -2.01386026e-09 7.76461867e-10 2.46509190e-10 1.71053700e-10] energy per atom = -13.677722358829797 =============================================== 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. Prototype label changed during relaxation: test template prototype is A2B_aP48_2_16i_8i, while relaxed is A2B_tP48_84_2j3k_2k. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2