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 15:26:43 -654.858992 1.429326 BFGS: 1 15:26:43 -655.386914 0.769678 BFGS: 2 15:26:43 -655.569737 0.465900 BFGS: 3 15:26:43 -655.646169 0.544564 BFGS: 4 15:26:43 -655.681681 0.261352 BFGS: 5 15:26:43 -655.697580 0.268322 BFGS: 6 15:26:43 -655.712752 0.267153 BFGS: 7 15:26:43 -655.724699 0.259188 BFGS: 8 15:26:43 -655.738079 0.242282 BFGS: 9 15:26:43 -655.755687 0.214959 BFGS: 10 15:26:43 -655.776304 0.243098 BFGS: 11 15:26:43 -655.796144 0.233129 BFGS: 12 15:26:43 -655.811029 0.177868 BFGS: 13 15:26:43 -655.818659 0.126911 BFGS: 14 15:26:44 -655.824784 0.101151 BFGS: 15 15:26:44 -655.828866 0.107847 BFGS: 16 15:26:44 -655.833054 0.086791 BFGS: 17 15:26:44 -655.837467 0.096301 BFGS: 18 15:26:44 -655.841485 0.105593 BFGS: 19 15:26:44 -655.844296 0.103484 BFGS: 20 15:26:44 -655.846362 0.081529 BFGS: 21 15:26:44 -655.847930 0.074060 BFGS: 22 15:26:44 -655.849719 0.087493 BFGS: 23 15:26:44 -655.851040 0.062827 BFGS: 24 15:26:44 -655.852060 0.060082 BFGS: 25 15:26:44 -655.852834 0.059434 BFGS: 26 15:26:44 -655.853632 0.061406 BFGS: 27 15:26:44 -655.854653 0.061025 BFGS: 28 15:26:44 -655.856084 0.069590 BFGS: 29 15:26:44 -655.857574 0.068563 BFGS: 30 15:26:44 -655.858923 0.053729 BFGS: 31 15:26:44 -655.860219 0.051720 BFGS: 32 15:26:44 -655.860912 0.035575 BFGS: 33 15:26:44 -655.861471 0.034764 BFGS: 34 15:26:44 -655.861954 0.038933 BFGS: 35 15:26:44 -655.862609 0.048287 BFGS: 36 15:26:44 -655.863200 0.038035 BFGS: 37 15:26:44 -655.863702 0.027876 BFGS: 38 15:26:44 -655.864469 0.034162 BFGS: 39 15:26:44 -655.864892 0.035183 BFGS: 40 15:26:44 -655.865514 0.029370 BFGS: 41 15:26:44 -655.866415 0.024552 BFGS: 42 15:26:44 -655.866659 0.029087 BFGS: 43 15:26:44 -655.866846 0.027949 BFGS: 44 15:26:44 -655.867094 0.022903 BFGS: 45 15:26:44 -655.867294 0.020945 BFGS: 46 15:26:44 -655.867487 0.018626 BFGS: 47 15:26:44 -655.867820 0.020895 BFGS: 48 15:26:44 -655.868173 0.018667 BFGS: 49 15:26:45 -655.868525 0.018544 BFGS: 50 15:26:45 -655.868682 0.015178 BFGS: 51 15:26:45 -655.868795 0.016378 BFGS: 52 15:26:45 -655.868941 0.015092 BFGS: 53 15:26:45 -655.869008 0.019248 BFGS: 54 15:26:45 -655.869343 0.022653 BFGS: 55 15:26:45 -655.869597 0.020171 BFGS: 56 15:26:45 -655.869895 0.018780 BFGS: 57 15:26:45 -655.870054 0.022310 BFGS: 58 15:26:45 -655.870123 0.023266 BFGS: 59 15:26:45 -655.870591 0.025599 BFGS: 60 15:26:45 -655.870747 0.022160 BFGS: 61 15:26:45 -655.871075 0.017328 BFGS: 62 15:26:45 -655.871212 0.016847 BFGS: 63 15:26:45 -655.871406 0.018546 BFGS: 64 15:26:45 -655.871747 0.019249 BFGS: 65 15:26:45 -655.872076 0.017204 BFGS: 66 15:26:45 -655.872073 0.016401 BFGS: 67 15:26:45 -655.872230 0.016936 BFGS: 68 15:26:45 -655.872570 0.017556 BFGS: 69 15:26:45 -655.872769 0.019610 BFGS: 70 15:26:45 -655.872819 0.019939 BFGS: 71 15:26:45 -655.872942 0.018935 BFGS: 72 15:26:45 -655.873080 0.016041 BFGS: 73 15:26:45 -655.873170 0.013540 BFGS: 74 15:26:45 -655.873253 0.011366 BFGS: 75 15:26:45 -655.873309 0.010806 BFGS: 76 15:26:45 -655.873432 0.010466 BFGS: 77 15:26:45 -655.873577 0.006543 BFGS: 78 15:26:45 -655.873647 0.007111 BFGS: 79 15:26:45 -655.873595 0.006870 BFGS: 80 15:26:45 -655.873690 0.006919 BFGS: 81 15:26:46 -655.873648 0.007712 BFGS: 82 15:26:46 -655.873693 0.010244 BFGS: 83 15:26:46 -655.873749 0.013223 BFGS: 84 15:26:46 -655.873812 0.014320 BFGS: 85 15:26:46 -655.874093 0.013797 BFGS: 86 15:26:46 -655.874201 0.014032 BFGS: 87 15:26:46 -655.874353 0.015412 BFGS: 88 15:26:46 -655.874750 0.016256 BFGS: 89 15:26:46 -655.875139 0.012691 BFGS: 90 15:26:46 -655.875237 0.012431 BFGS: 91 15:26:46 -655.875298 0.009502 BFGS: 92 15:26:46 -655.875341 0.008943 BFGS: 93 15:26:46 -655.875378 0.008482 BFGS: 94 15:26:46 -655.875406 0.009328 BFGS: 95 15:26:46 -655.875492 0.007438 BFGS: 96 15:26:46 -655.875458 0.004404 BFGS: 97 15:26:46 -655.875557 0.004730 BFGS: 98 15:26:46 -655.875503 0.004771 BFGS: 99 15:26:46 -655.875513 0.004659 BFGS: 100 15:26:46 -655.875529 0.004853 BFGS: 101 15:26:46 -655.875545 0.005338 BFGS: 102 15:26:46 -655.875556 0.005355 BFGS: 103 15:26:46 -655.875566 0.004969 BFGS: 104 15:26:46 -655.875581 0.004767 BFGS: 105 15:26:46 -655.875597 0.005239 BFGS: 106 15:26:46 -655.875605 0.006302 BFGS: 107 15:26:46 -655.875607 0.007054 BFGS: 108 15:26:46 -655.875450 0.006335 BFGS: 109 15:26:46 -655.875467 0.005937 BFGS: 110 15:26:46 -655.875494 0.005866 BFGS: 111 15:26:46 -655.875503 0.004954 BFGS: 112 15:26:46 -655.875519 0.004818 BFGS: 113 15:26:46 -655.875525 0.005259 BFGS: 114 15:26:46 -655.875538 0.005708 BFGS: 115 15:26:46 -655.875553 0.004497 BFGS: 116 15:26:46 -655.875561 0.003909 BFGS: 117 15:26:46 -655.875743 0.004148 BFGS: 118 15:26:46 -655.875624 0.004693 BFGS: 119 15:26:46 -655.875568 0.004610 BFGS: 120 15:26:46 -655.875569 0.004197 BFGS: 121 15:26:46 -655.875571 0.003882 BFGS: 122 15:26:46 -655.875583 0.004274 BFGS: 123 15:26:46 -655.875600 0.004542 BFGS: 124 15:26:46 -655.875617 0.004341 BFGS: 125 15:26:46 -655.875630 0.004506 BFGS: 126 15:26:46 -655.875651 0.005300 BFGS: 127 15:26:46 -655.875655 0.004808 BFGS: 128 15:26:46 -655.875713 0.002776 BFGS: 129 15:26:46 -655.875706 0.002351 BFGS: 130 15:26:46 -655.875653 0.002828 BFGS: 131 15:26:46 -655.875653 0.003528 BFGS: 132 15:26:46 -655.875657 0.003940 BFGS: 133 15:26:46 -655.875659 0.003343 BFGS: 134 15:26:46 -655.875660 0.002990 BFGS: 135 15:26:46 -655.875665 0.002446 BFGS: 136 15:26:46 -655.875720 0.002148 BFGS: 137 15:26:46 -655.875667 0.001747 BFGS: 138 15:26:46 -655.875668 0.001842 BFGS: 139 15:26:47 -655.875673 0.002139 BFGS: 140 15:26:47 -655.875680 0.002574 BFGS: 141 15:26:47 -655.875739 0.003412 BFGS: 142 15:26:47 -655.875755 0.003728 BFGS: 143 15:26:47 -655.875763 0.003054 BFGS: 144 15:26:47 -655.875714 0.003355 BFGS: 145 15:26:47 -655.875712 0.003528 BFGS: 146 15:26:47 -655.875768 0.002752 BFGS: 147 15:26:47 -655.875716 0.002004 BFGS: 148 15:26:47 -655.875764 0.001571 BFGS: 149 15:26:47 -655.875715 0.001404 BFGS: 150 15:26:47 -655.875716 0.001388 BFGS: 151 15:26:47 -655.875719 0.001596 BFGS: 152 15:26:47 -655.875714 0.001641 BFGS: 153 15:26:47 -655.875722 0.002065 BFGS: 154 15:26:47 -655.875722 0.002181 BFGS: 155 15:26:47 -655.875778 0.002422 BFGS: 156 15:26:47 -655.875727 0.001981 BFGS: 157 15:26:47 -655.875726 0.001481 BFGS: 158 15:26:47 -655.875781 0.001201 BFGS: 159 15:26:47 -655.875726 0.001054 BFGS: 160 15:26:47 -655.875725 0.001449 BFGS: 161 15:26:47 -655.875727 0.001551 BFGS: 162 15:26:47 -655.875729 0.001866 BFGS: 163 15:26:47 -655.875731 0.002159 BFGS: 164 15:26:47 -655.875729 0.002381 BFGS: 165 15:26:47 -655.875736 0.002327 BFGS: 166 15:26:47 -655.875735 0.002113 BFGS: 167 15:26:47 -655.875736 0.001819 BFGS: 168 15:26:47 -655.875790 0.001373 BFGS: 169 15:26:47 -655.875743 0.000910 BFGS: 170 15:26:47 -655.875744 0.000506 BFGS: 171 15:26:47 -655.875738 0.000600 BFGS: 172 15:26:47 -655.875740 0.000657 BFGS: 173 15:26:47 -655.875743 0.000805 BFGS: 174 15:26:47 -655.875740 0.001034 BFGS: 175 15:26:48 -655.875742 0.000979 BFGS: 176 15:26:48 -655.875740 0.000753 BFGS: 177 15:26:48 -655.875741 0.000630 BFGS: 178 15:26:48 -655.875743 0.000579 BFGS: 179 15:26:48 -655.875742 0.000516 BFGS: 180 15:26:48 -655.875744 0.000539 BFGS: 181 15:26:48 -655.875743 0.000531 BFGS: 182 15:26:48 -655.875775 0.000581 BFGS: 183 15:26:48 -655.875821 0.000754 BFGS: 184 15:26:48 -655.875768 0.001187 BFGS: 185 15:26:48 -655.875771 0.001154 BFGS: 186 15:26:48 -655.875772 0.000765 BFGS: 187 15:26:48 -655.875775 0.000707 BFGS: 188 15:26:48 -655.875777 0.000459 BFGS: 189 15:26:48 -655.875773 0.000355 BFGS: 190 15:26:48 -655.875773 0.000202 BFGS: 191 15:26:48 -655.875771 0.000192 BFGS: 192 15:26:48 -655.875774 0.000188 BFGS: 193 15:26:48 -655.875774 0.000187 BFGS: 194 15:26:48 -655.875768 0.000190 BFGS: 195 15:26:48 -655.875772 0.000233 BFGS: 196 15:26:48 -655.875776 0.000243 BFGS: 197 15:26:48 -655.875770 0.000241 BFGS: 198 15:26:48 -655.875774 0.000192 BFGS: 199 15:26:48 -655.875820 0.000137 BFGS: 200 15:26:48 -655.875769 0.000206 BFGS: 201 15:26:48 -655.875771 0.000103 BFGS: 202 15:26:48 -655.875775 0.000103 BFGS: 203 15:26:48 -655.875768 0.000101 BFGS: 204 15:26:48 -655.875768 0.000098 BFGS: 205 15:26:48 -655.875775 0.000096 BFGS: 206 15:26:48 -655.875774 0.000093 BFGS: 207 15:26:48 -655.875774 0.000086 BFGS: 208 15:26:48 -655.875775 0.000116 BFGS: 209 15:26:49 -655.875770 0.000154 BFGS: 210 15:26:49 -655.875774 0.000152 BFGS: 211 15:26:49 -655.875771 0.000097 BFGS: 212 15:26:49 -655.875821 0.000228 BFGS: 213 15:26:49 -655.875777 0.003439 BFGS: 214 15:26:49 -655.875772 0.000061 BFGS: 215 15:26:49 -655.875769 0.000018 BFGS: 216 15:26:49 -655.875770 0.000018 BFGS: 217 15:26:49 -655.875766 0.000017 BFGS: 218 15:26:49 -655.875774 0.000017 BFGS: 219 15:26:49 -655.875820 0.000184 BFGS: 220 15:26:49 -655.875820 0.000423 BFGS: 221 15:26:49 -655.875774 0.000028 BFGS: 222 15:26:49 -655.875819 0.000183 BFGS: 223 15:26:49 -655.875770 0.000017 BFGS: 224 15:26:49 -655.875772 0.000016 BFGS: 225 15:26:49 -655.875776 0.000048 BFGS: 226 15:26:49 -655.875769 0.000056 BFGS: 227 15:26:49 -655.875775 0.000042 BFGS: 228 15:26:49 -655.875771 0.000018 BFGS: 229 15:26:50 -655.875772 0.000010 BFGS: 230 15:26:50 -655.875775 0.000006 BFGS: 231 15:26:50 -655.875770 0.000003 BFGS: 232 15:26:50 -655.875770 0.000003 BFGS: 233 15:26:50 -655.875776 0.000003 BFGS: 234 15:26:50 -655.875769 0.000006 BFGS: 235 15:26:50 -655.875770 0.000006 BFGS: 236 15:26:50 -655.875772 0.000017 BFGS: 237 15:26:50 -655.875771 0.000012 BFGS: 238 15:26:50 -655.875778 0.000009 BFGS: 239 15:26:50 -655.875776 0.000007 BFGS: 240 15:26:50 -655.875771 0.000008 BFGS: 241 15:26:50 -655.875772 0.000008 BFGS: 242 15:26:50 -655.875826 0.000178 BFGS: 243 15:26:50 -655.875772 0.000011 BFGS: 244 15:26:50 -655.875771 0.000008 BFGS: 245 15:26:50 -655.875772 0.000007 BFGS: 246 15:26:51 -655.875774 0.000007 BFGS: 247 15:26:51 -655.875774 0.000007 BFGS: 248 15:26:51 -655.875776 0.000007 BFGS: 249 15:26:51 -655.875774 0.000008 BFGS: 250 15:26:51 -655.875774 0.000008 BFGS: 251 15:26:51 -655.875768 0.000007 BFGS: 252 15:26:51 -655.875820 0.000178 BFGS: 253 15:26:51 -655.875773 0.000107 BFGS: 254 15:26:51 -655.875771 0.000008 BFGS: 255 15:26:51 -655.875772 0.000007 BFGS: 256 15:26:51 -655.875822 0.000178 BFGS: 257 15:26:51 -655.875821 0.000178 BFGS: 258 15:26:52 -655.875773 0.000008 BFGS: 259 15:26:52 -655.875770 0.000007 BFGS: 260 15:26:52 -655.875771 0.000007 BFGS: 261 15:26:52 -655.875773 0.000008 BFGS: 262 15:26:52 -655.875773 0.000008 BFGS: 263 15:26:52 -655.875774 0.000007 BFGS: 264 15:26:52 -655.875773 0.000007 BFGS: 265 15:26:52 -655.875772 0.000008 BFGS: 266 15:26:52 -655.875774 0.000007 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1868 15:27:47 -655.875774 0.000007 BFGS: 1869 15:27:47 -655.875774 0.000007 BFGS: 1870 15:27:47 -655.875775 0.000008 BFGS: 1871 15:27:47 -655.875774 0.000007 BFGS: 1872 15:27:47 -655.875823 0.000178 BFGS: 1873 15:27:47 -655.875773 0.000008 BFGS: 1874 15:27:47 -655.875775 0.000007 BFGS: 1875 15:27:47 -655.875773 0.000007 BFGS: 1876 15:27:47 -655.875773 0.000008 BFGS: 1877 15:27:47 -655.875774 0.000008 BFGS: 1878 15:27:47 -655.875773 0.000007 BFGS: 1879 15:27:48 -655.875824 0.000178 BFGS: 1880 15:27:48 -655.875773 0.000007 BFGS: 1881 15:27:48 -655.875824 0.000178 BFGS: 1882 15:27:48 -655.875774 0.000008 BFGS: 1883 15:27:48 -655.875774 0.000007 BFGS: 1884 15:27:48 -655.875773 0.000008 BFGS: 1885 15:27:48 -655.875824 0.000178 BFGS: 1886 15:27:48 -655.875823 0.000178 BFGS: 1887 15:27:48 -655.875773 0.000007 BFGS: 1888 15:27:48 -655.875774 0.000008 BFGS: 1889 15:27:48 -655.875774 0.000007 BFGS: 1890 15:27:48 -655.875773 0.000008 BFGS: 1891 15:27:48 -655.875773 0.000007 BFGS: 1892 15:27:48 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1941 15:27:50 -655.875773 0.000008 BFGS: 1942 15:27:50 -655.875773 0.000007 BFGS: 1943 15:27:50 -655.875773 0.000008 BFGS: 1944 15:27:50 -655.875774 0.000007 BFGS: 1945 15:27:50 -655.875773 0.000008 BFGS: 1946 15:27:50 -655.875773 0.000007 BFGS: 1947 15:27:50 -655.875774 0.000008 BFGS: 1948 15:27:50 -655.875773 0.000007 BFGS: 1949 15:27:50 -655.875773 0.000008 BFGS: 1950 15:27:50 -655.875824 0.000178 BFGS: 1951 15:27:50 -655.875773 0.000008 BFGS: 1952 15:27:50 -655.875824 0.000178 BFGS: 1953 15:27:50 -655.875773 0.000007 BFGS: 1954 15:27:50 -655.875774 0.000007 BFGS: 1955 15:27:50 -655.875773 0.000008 BFGS: 1956 15:27:50 -655.875775 0.000007 BFGS: 1957 15:27:50 -655.875773 0.000007 BFGS: 1958 15:27:51 -655.875774 0.000007 BFGS: 1959 15:27:51 -655.875773 0.000007 BFGS: 1960 15:27:51 -655.875773 0.000007 BFGS: 1961 15:27:51 -655.875774 0.000007 BFGS: 1962 15:27:51 -655.875773 0.000008 BFGS: 1963 15:27:51 -655.875773 0.000007 BFGS: 1964 15:27:51 -655.875825 0.000178 BFGS: 1965 15:27:51 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2014 15:27:53 -655.875773 0.000007 BFGS: 2015 15:27:53 -655.875825 0.000178 BFGS: 2016 15:27:53 -655.875773 0.000008 BFGS: 2017 15:27:53 -655.875774 0.000007 BFGS: 2018 15:27:53 -655.875773 0.000008 BFGS: 2019 15:27:53 -655.875773 0.000007 BFGS: 2020 15:27:53 -655.875773 0.000008 BFGS: 2021 15:27:53 -655.875775 0.000007 BFGS: 2022 15:27:53 -655.875823 0.000178 BFGS: 2023 15:27:53 -655.875773 0.000007 BFGS: 2024 15:27:53 -655.875774 0.000008 BFGS: 2025 15:27:53 -655.875774 0.000007 BFGS: 2026 15:27:53 -655.875774 0.000008 BFGS: 2027 15:27:53 -655.875773 0.000008 BFGS: 2028 15:27:53 -655.875774 0.000008 BFGS: 2029 15:27:53 -655.875774 0.000007 BFGS: 2030 15:27:53 -655.875774 0.000008 BFGS: 2031 15:27:53 -655.875773 0.000007 BFGS: 2032 15:27:53 -655.875773 0.000008 BFGS: 2033 15:27:54 -655.875773 0.000007 BFGS: 2034 15:27:54 -655.875774 0.000008 BFGS: 2035 15:27:54 -655.875773 0.000007 BFGS: 2036 15:27:54 -655.875775 0.000008 BFGS: 2037 15:27:54 -655.875773 0.000007 BFGS: 2038 15:27:54 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-655.875774 0.000008 BFGS: 9777 15:30:38 -655.875773 0.000008 BFGS: 9778 15:30:38 -655.875823 0.000178 BFGS: 9779 15:30:38 -655.875774 0.000008 BFGS: 9780 15:30:38 -655.875774 0.000008 BFGS: 9781 15:30:38 -655.875773 0.000008 BFGS: 9782 15:30:38 -655.875773 0.000008 BFGS: 9783 15:30:38 -655.875773 0.000008 BFGS: 9784 15:30:38 -655.875775 0.000008 BFGS: 9785 15:30:38 -655.875773 0.000008 BFGS: 9786 15:30:38 -655.875773 0.000008 BFGS: 9787 15:30:38 -655.875773 0.000008 BFGS: 9788 15:30:38 -655.875823 0.000178 BFGS: 9789 15:30:38 -655.875774 0.000008 BFGS: 9790 15:30:38 -655.875773 0.000008 BFGS: 9791 15:30:38 -655.875773 0.000008 BFGS: 9792 15:30:38 -655.875773 0.000008 BFGS: 9793 15:30:38 -655.875823 0.000178 BFGS: 9794 15:30:38 -655.875774 0.000008 BFGS: 9795 15:30:38 -655.875822 0.000178 BFGS: 9796 15:30:38 -655.875774 0.000008 BFGS: 9797 15:30:38 -655.875823 0.000178 BFGS: 9798 15:30:38 -655.875823 0.000178 BFGS: 9799 15:30:38 -655.875774 0.000008 BFGS: 9800 15:30:38 -655.875774 0.000008 BFGS: 9801 15:30:38 -655.875773 0.000008 BFGS: 9802 15:30:38 -655.875773 0.000008 BFGS: 9803 15:30:38 -655.875772 0.000008 BFGS: 9804 15:30:38 -655.875773 0.000008 BFGS: 9805 15:30:38 -655.875773 0.000008 BFGS: 9806 15:30:38 -655.875823 0.000178 BFGS: 9807 15:30:38 -655.875774 0.000008 BFGS: 9808 15:30:38 -655.875822 0.000178 BFGS: 9809 15:30:38 -655.875774 0.000008 BFGS: 9810 15:30:38 -655.875774 0.000008 BFGS: 9811 15:30:38 -655.875773 0.000008 BFGS: 9812 15:30:38 -655.875773 0.000008 BFGS: 9813 15:30:38 -655.875773 0.000008 BFGS: 9814 15:30:38 -655.875774 0.000008 BFGS: 9815 15:30:38 -655.875773 0.000008 BFGS: 9816 15:30:38 -655.875773 0.000008 BFGS: 9817 15:30:38 -655.875774 0.000008 BFGS: 9818 15:30:39 -655.875822 0.000178 BFGS: 9819 15:30:39 -655.875774 0.000008 BFGS: 9820 15:30:39 -655.875773 0.000008 BFGS: 9821 15:30:39 -655.875774 0.000008 BFGS: 9822 15:30:39 -655.875773 0.000008 BFGS: 9823 15:30:39 -655.875773 0.000008 BFGS: 9824 15:30:39 -655.875773 0.000008 BFGS: 9825 15:30:39 -655.875774 0.000008 BFGS: 9826 15:30:39 -655.875773 0.000008 BFGS: 9827 15:30:39 -655.875774 0.000008 BFGS: 9828 15:30:39 -655.875822 0.000178 BFGS: 9829 15:30:39 -655.875774 0.000008 BFGS: 9830 15:30:39 -655.875773 0.000008 BFGS: 9831 15:30:39 -655.875773 0.000008 BFGS: 9832 15:30:39 -655.875773 0.000008 BFGS: 9833 15:30:39 -655.875823 0.000178 BFGS: 9834 15:30:39 -655.875773 0.000008 BFGS: 9835 15:30:39 -655.875773 0.000008 BFGS: 9836 15:30:39 -655.875774 0.000008 BFGS: 9837 15:30:39 -655.875773 0.000008 BFGS: 9838 15:30:39 -655.875773 0.000008 BFGS: 9839 15:30:39 -655.875774 0.000008 BFGS: 9840 15:30:39 -655.875773 0.000008 BFGS: 9841 15:30:39 -655.875773 0.000008 BFGS: 9842 15:30:39 -655.875773 0.000008 BFGS: 9843 15:30:39 -655.875823 0.000178 BFGS: 9844 15:30:39 -655.875773 0.000008 BFGS: 9845 15:30:39 -655.875773 0.000008 BFGS: 9846 15:30:39 -655.875774 0.000008 BFGS: 9847 15:30:39 -655.875773 0.000008 BFGS: 9848 15:30:39 -655.875774 0.000008 BFGS: 9849 15:30:39 -655.875773 0.000008 BFGS: 9850 15:30:39 -655.875823 0.000178 BFGS: 9851 15:30:39 -655.875774 0.000008 BFGS: 9852 15:30:39 -655.875773 0.000008 BFGS: 9853 15:30:39 -655.875773 0.000008 BFGS: 9854 15:30:39 -655.875773 0.000008 BFGS: 9855 15:30:39 -655.875823 0.000178 BFGS: 9856 15:30:39 -655.875774 0.000008 BFGS: 9857 15:30:39 -655.875773 0.000008 BFGS: 9858 15:30:39 -655.875773 0.000008 BFGS: 9859 15:30:39 -655.875773 0.000008 BFGS: 9860 15:30:39 -655.875774 0.000008 BFGS: 9861 15:30:39 -655.875823 0.000178 BFGS: 9862 15:30:39 -655.875773 0.000008 BFGS: 9863 15:30:39 -655.875774 0.000008 BFGS: 9864 15:30:39 -655.875773 0.000008 BFGS: 9865 15:30:39 -655.875773 0.000008 BFGS: 9866 15:30:39 -655.875773 0.000008 BFGS: 9867 15:30:39 -655.875773 0.000008 BFGS: 9868 15:30:39 -655.875773 0.000008 BFGS: 9869 15:30:39 -655.875773 0.000008 BFGS: 9870 15:30:39 -655.875822 0.000178 BFGS: 9871 15:30:40 -655.875774 0.000008 BFGS: 9872 15:30:40 -655.875773 0.000008 BFGS: 9873 15:30:40 -655.875823 0.000178 BFGS: 9874 15:30:40 -655.875773 0.000008 BFGS: 9875 15:30:40 -655.875773 0.000008 BFGS: 9876 15:30:40 -655.875773 0.000008 BFGS: 9877 15:30:40 -655.875773 0.000008 BFGS: 9878 15:30:40 -655.875773 0.000008 BFGS: 9879 15:30:40 -655.875823 0.000178 BFGS: 9880 15:30:40 -655.875774 0.000008 BFGS: 9881 15:30:40 -655.875772 0.000008 BFGS: 9882 15:30:40 -655.875773 0.000008 BFGS: 9883 15:30:40 -655.875773 0.000008 BFGS: 9884 15:30:40 -655.875772 0.000008 BFGS: 9885 15:30:40 -655.875774 0.000008 BFGS: 9886 15:30:40 -655.875773 0.000008 BFGS: 9887 15:30:40 -655.875822 0.000178 BFGS: 9888 15:30:40 -655.875775 0.000008 BFGS: 9889 15:30:40 -655.875773 0.000008 BFGS: 9890 15:30:40 -655.875773 0.000008 BFGS: 9891 15:30:40 -655.875773 0.000008 BFGS: 9892 15:30:40 -655.875821 0.000178 BFGS: 9893 15:30:40 -655.875774 0.000008 BFGS: 9894 15:30:40 -655.875773 0.000008 BFGS: 9895 15:30:40 -655.875773 0.000008 BFGS: 9896 15:30:40 -655.875773 0.000008 BFGS: 9897 15:30:40 -655.875773 0.000008 BFGS: 9898 15:30:40 -655.875773 0.000008 BFGS: 9899 15:30:40 -655.875773 0.000008 BFGS: 9900 15:30:40 -655.875773 0.000008 BFGS: 9901 15:30:40 -655.875773 0.000008 BFGS: 9902 15:30:40 -655.875772 0.000008 BFGS: 9903 15:30:40 -655.875773 0.000008 BFGS: 9904 15:30:40 -655.875773 0.000008 BFGS: 9905 15:30:40 -655.875822 0.000178 BFGS: 9906 15:30:40 -655.875774 0.000008 BFGS: 9907 15:30:40 -655.875823 0.000178 BFGS: 9908 15:30:40 -655.875774 0.000008 BFGS: 9909 15:30:40 -655.875774 0.000008 BFGS: 9910 15:30:40 -655.875772 0.000008 BFGS: 9911 15:30:40 -655.875773 0.000008 BFGS: 9912 15:30:40 -655.875823 0.000178 BFGS: 9913 15:30:40 -655.875774 0.000008 BFGS: 9914 15:30:40 -655.875774 0.000008 BFGS: 9915 15:30:40 -655.875772 0.000008 BFGS: 9916 15:30:40 -655.875823 0.000178 BFGS: 9917 15:30:40 -655.875774 0.000008 BFGS: 9918 15:30:40 -655.875773 0.000008 BFGS: 9919 15:30:40 -655.875773 0.000008 BFGS: 9920 15:30:40 -655.875773 0.000008 BFGS: 9921 15:30:40 -655.875773 0.000008 BFGS: 9922 15:30:40 -655.875773 0.000008 BFGS: 9923 15:30:41 -655.875773 0.000008 BFGS: 9924 15:30:41 -655.875773 0.000008 BFGS: 9925 15:30:41 -655.875773 0.000008 BFGS: 9926 15:30:41 -655.875773 0.000008 BFGS: 9927 15:30:41 -655.875773 0.000008 BFGS: 9928 15:30:41 -655.875773 0.000008 BFGS: 9929 15:30:41 -655.875773 0.000008 BFGS: 9930 15:30:41 -655.875773 0.000008 BFGS: 9931 15:30:41 -655.875773 0.000008 BFGS: 9932 15:30:41 -655.875773 0.000008 BFGS: 9933 15:30:41 -655.875773 0.000008 BFGS: 9934 15:30:41 -655.875773 0.000008 BFGS: 9935 15:30:41 -655.875773 0.000008 BFGS: 9936 15:30:41 -655.875773 0.000008 BFGS: 9937 15:30:41 -655.875773 0.000008 BFGS: 9938 15:30:41 -655.875823 0.000178 BFGS: 9939 15:30:41 -655.875773 0.000008 BFGS: 9940 15:30:41 -655.875773 0.000008 BFGS: 9941 15:30:41 -655.875772 0.000008 BFGS: 9942 15:30:41 -655.875773 0.000008 BFGS: 9943 15:30:41 -655.875822 0.000178 BFGS: 9944 15:30:41 -655.875775 0.000008 BFGS: 9945 15:30:41 -655.875773 0.000008 BFGS: 9946 15:30:41 -655.875773 0.000008 BFGS: 9947 15:30:41 -655.875773 0.000008 BFGS: 9948 15:30:41 -655.875773 0.000008 BFGS: 9949 15:30:41 -655.875773 0.000008 BFGS: 9950 15:30:41 -655.875823 0.000178 BFGS: 9951 15:30:41 -655.875774 0.000008 BFGS: 9952 15:30:41 -655.875773 0.000008 BFGS: 9953 15:30:41 -655.875823 0.000178 BFGS: 9954 15:30:41 -655.875823 0.000178 BFGS: 9955 15:30:41 -655.875773 0.000008 BFGS: 9956 15:30:41 -655.875773 0.000008 BFGS: 9957 15:30:41 -655.875773 0.000008 BFGS: 9958 15:30:41 -655.875822 0.000178 BFGS: 9959 15:30:41 -655.875774 0.000008 BFGS: 9960 15:30:41 -655.875774 0.000008 BFGS: 9961 15:30:41 -655.875773 0.000008 BFGS: 9962 15:30:41 -655.875774 0.000008 BFGS: 9963 15:30:41 -655.875773 0.000008 BFGS: 9964 15:30:41 -655.875773 0.000008 BFGS: 9965 15:30:41 -655.875774 0.000008 BFGS: 9966 15:30:41 -655.875823 0.000178 BFGS: 9967 15:30:41 -655.875773 0.000008 BFGS: 9968 15:30:41 -655.875773 0.000008 BFGS: 9969 15:30:41 -655.875823 0.000178 BFGS: 9970 15:30:41 -655.875773 0.000008 BFGS: 9971 15:30:41 -655.875774 0.000008 BFGS: 9972 15:30:41 -655.875773 0.000008 BFGS: 9973 15:30:41 -655.875773 0.000008 BFGS: 9974 15:30:41 -655.875822 0.000178 BFGS: 9975 15:30:41 -655.875774 0.000008 BFGS: 9976 15:30:41 -655.875774 0.000008 BFGS: 9977 15:30:41 -655.875773 0.000008 BFGS: 9978 15:30:41 -655.875823 0.000178 BFGS: 9979 15:30:41 -655.875824 0.000178 BFGS: 9980 15:30:41 -655.875773 0.000008 BFGS: 9981 15:30:41 -655.875774 0.000008 BFGS: 9982 15:30:41 -655.875774 0.000008 BFGS: 9983 15:30:41 -655.875773 0.000008 BFGS: 9984 15:30:42 -655.875823 0.000178 BFGS: 9985 15:30:42 -655.875823 0.000178 BFGS: 9986 15:30:42 -655.875773 0.000008 BFGS: 9987 15:30:42 -655.875774 0.000008 BFGS: 9988 15:30:42 -655.875823 0.000178 BFGS: 9989 15:30:42 -655.875773 0.000008 BFGS: 9990 15:30:42 -655.875773 0.000008 BFGS: 9991 15:30:42 -655.875773 0.000008 BFGS: 9992 15:30:42 -655.875773 0.000008 BFGS: 9993 15:30:42 -655.875773 0.000008 BFGS: 9994 15:30:42 -655.875773 0.000008 BFGS: 9995 15:30:42 -655.875773 0.000008 BFGS: 9996 15:30:42 -655.875773 0.000008 BFGS: 9997 15:30:42 -655.875773 0.000008 BFGS: 9998 15:30:42 -655.875773 0.000008 BFGS: 9999 15:30:42 -655.875773 0.000008 BFGS: 10000 15:30:42 -655.875774 0.000008 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.096213844105462e-06 eV/Angstrom Maximum stress component: 4.3038248506455515e-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 0.36774914 0.66913444] [0.76595355 0.63225086 0.33086556] [0.5249629 0.86511982 0.0784892 ] [0.4750371 0.13488018 0.9215108 ] [0.34051342 0.68226179 0.97679813] [0.65948658 0.31773821 0.02320187] [0.14615067 0.51193193 0.86468688] [0.85384933 0.48806807 0.13531312] [0.43091339 0.81153369 0.72633122] [0.56908661 0.18846631 0.27366878] [0.35439971 0.99218286 0.62760375] [0.64560029 0.00781714 0.37239625] [0.43726587 0.86569963 0.39160163] [0.56273413 0.13430037 0.60839837] [0.00203697 0.64209012 0.38514026] [0.99796303 0.35790988 0.61485974] [0.17978516 0.62066462 0.2031866 ] [0.82021484 0.37933538 0.7968134 ] [0.16024612 0.53806302 0.5215487 ] [0.83975388 0.46193698 0.4784513 ] [0.23028742 0.7680753 0.49964122] [0.76971258 0.2319247 0.50035878] [0.44832147 0.32297517 0.10944563] [0.55167853 0.67702483 0.89055437] [0.30958784 0.47809991 0.11355101] [0.69041216 0.52190009 0.88644899] [0.38558622 0.22938821 0.65143636] [0.61441378 0.77061179 0.34856364] [0.46924571 0.46219381 0.72698587] [0.53075429 0.53780619 0.27301413] [0.36763568 0.37891767 0.40549152] [0.63236432 0.62108233 0.59450848] [0.36189251 0.35660825 0.61623762] [0.63810749 0.64339175 0.38376238] [0.4116247 0.42803994 0.22028611] [0.5883753 0.57196006 0.77971389] [0.14272344 0.64502696 0.4014863 ] [0.85727656 0.35497304 0.5985137 ] [0.36014397 0.85967246 0.56024295] [0.63985603 0.14032754 0.43975705] [0.13314174 0.44065822 0.66758886] [0.86685826 0.55934178 0.33241114] [0.24064419 0.57378363 0.03974117] [0.75935581 0.42621637 0.96025883] [0.46339722 0.76221344 0.91716723] [0.53660278 0.23778656 0.08283277] [0.55825759 0.87905913 0.29594875] [0.44174241 0.12094087 0.70405125]] cellpar = Cell([[11.652541469440301, 0.023413446195584258, -0.004599340706041725], [-2.9943252934648874, 11.322725216200755, 0.13000446603348367], [-0.8166863852078436, -0.771965189115103, 7.417367191163796]]) forces = [[-1.42873790e-06 7.94059101e-07 1.98573641e-07] [ 1.42873790e-06 -7.94059101e-07 -1.98573641e-07] [-3.60166221e-06 1.22420775e-06 -5.45383542e-07] [ 3.60166221e-06 -1.22420775e-06 5.45383542e-07] [ 1.65046713e-07 4.68772689e-07 3.33974013e-07] [-1.65046713e-07 -4.68772689e-07 -3.33974013e-07] [-6.89497053e-07 -4.98755442e-07 -6.33246540e-07] [ 6.89497053e-07 4.98755442e-07 6.33246540e-07] [-7.83164893e-07 1.86854574e-06 -8.45063973e-08] [ 7.83164893e-07 -1.86854574e-06 8.45063973e-08] [ 2.59359964e-06 -1.19610925e-06 3.82743442e-07] [-2.59359964e-06 1.19610925e-06 -3.82743442e-07] [ 8.58437277e-07 7.53481610e-07 -6.09678238e-07] [-8.58437277e-07 -7.53481610e-07 6.09678238e-07] [-2.52595409e-07 1.05658935e-06 -1.20526911e-07] [ 2.52595409e-07 -1.05658935e-06 1.20526911e-07] [ 1.41511160e-07 -3.69716631e-07 -4.38042590e-07] [-1.41511160e-07 3.69716631e-07 4.38042590e-07] [ 4.85371642e-07 -8.16887895e-07 -1.73022691e-07] [-4.85371642e-07 8.16887895e-07 1.73022691e-07] [ 3.47328583e-07 1.06059904e-07 -6.73464733e-07] [-3.47328583e-07 -1.06059904e-07 6.73464733e-07] [ 5.44884382e-07 -3.44919991e-07 2.09011868e-09] [-5.44884382e-07 3.44919991e-07 -2.09011868e-09] [-1.19260180e-06 6.32896724e-07 3.46682709e-07] [ 1.19260180e-06 -6.32896724e-07 -3.46682709e-07] [ 1.63743072e-06 1.09540077e-07 -6.64000254e-07] [-1.63743072e-06 -1.09540077e-07 6.64000254e-07] [ 5.45094668e-07 8.09732732e-08 6.38711398e-07] [-5.45094668e-07 -8.09732732e-08 -6.38711398e-07] [-1.14987978e-06 9.40102527e-07 -4.38382603e-08] [ 1.14987978e-06 -9.40102527e-07 4.38382603e-08] [ 1.42805603e-06 -1.88385949e-06 5.66250135e-07] [-1.42805603e-06 1.88385949e-06 -5.66250135e-07] [ 3.15247002e-06 -8.51234633e-07 -5.04137698e-07] [-3.15247002e-06 8.51234633e-07 5.04137698e-07] [ 1.40480939e-06 1.65585029e-06 9.41960778e-07] [-1.40480939e-06 -1.65585029e-06 -9.41960778e-07] [-4.75790403e-06 -4.26375512e-07 -2.00597627e-07] [ 4.75790403e-06 4.26375512e-07 2.00597627e-07] [ 1.17963683e-06 4.36356486e-07 -1.07656374e-07] [-1.17963683e-06 -4.36356486e-07 1.07656374e-07] [-1.37767043e-06 -6.13784080e-08 1.84806357e-06] [ 1.37767043e-06 6.13784080e-08 -1.84806357e-06] [ 4.54845176e-06 -1.80531728e-06 -3.42796985e-07] [-4.54845176e-06 1.80531728e-06 3.42796985e-07] [ 7.09621384e-06 -2.60206239e-06 1.35325059e-07] [-7.09621384e-06 2.60206239e-06 -1.35325059e-07]] stress = [ 2.42112970e-08 2.36566907e-11 -2.94363670e-08 4.83641705e-09 -1.01898479e-09 4.30382485e-08] energy per atom = -13.664078616153844 =============================================== ==== 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 15:30:43 -631.314562 3.980864 BFGS: 1 15:30:44 -634.336021 2.118275 BFGS: 2 15:30:44 -635.183472 0.812621 BFGS: 3 15:30:44 -635.305428 0.679960 BFGS: 4 15:30:44 -635.560553 0.561710 BFGS: 5 15:30:44 -635.695716 0.516218 BFGS: 6 15:30:44 -635.832850 0.424573 BFGS: 7 15:30:44 -635.873131 0.233987 BFGS: 8 15:30:44 -635.884957 0.199698 BFGS: 9 15:30:44 -635.896426 0.188730 BFGS: 10 15:30:44 -635.912585 0.172515 BFGS: 11 15:30:44 -635.927559 0.153399 BFGS: 12 15:30:44 -635.935171 0.139298 BFGS: 13 15:30:44 -635.938738 0.130697 BFGS: 14 15:30:44 -635.942698 0.119955 BFGS: 15 15:30:44 -635.946664 0.106107 BFGS: 16 15:30:44 -635.948746 0.105976 BFGS: 17 15:30:44 -635.950196 0.110498 BFGS: 18 15:30:44 -635.952425 0.114055 BFGS: 19 15:30:44 -635.956306 0.129453 BFGS: 20 15:30:44 -635.963595 0.180708 BFGS: 21 15:30:44 -635.970894 0.209938 BFGS: 22 15:30:44 -635.979386 0.226086 BFGS: 23 15:30:44 -635.987703 0.233498 BFGS: 24 15:30:44 -635.996652 0.234553 BFGS: 25 15:30:44 -636.005016 0.230771 BFGS: 26 15:30:44 -636.013267 0.223180 BFGS: 27 15:30:44 -636.020906 0.212519 BFGS: 28 15:30:44 -636.028254 0.199345 BFGS: 29 15:30:44 -636.035134 0.184098 BFGS: 30 15:30:44 -636.041406 0.167114 BFGS: 31 15:30:44 -636.047087 0.148684 BFGS: 32 15:30:44 -636.052302 0.128973 BFGS: 33 15:30:44 -636.056842 0.121834 BFGS: 34 15:30:44 -636.060703 0.121571 BFGS: 35 15:30:44 -636.063700 0.121226 BFGS: 36 15:30:44 -636.066317 0.120828 BFGS: 37 15:30:44 -636.068150 0.120276 BFGS: 38 15:30:44 -636.069471 0.119530 BFGS: 39 15:30:45 -636.071876 0.118578 BFGS: 40 15:30:45 -636.074328 0.117255 BFGS: 41 15:30:45 -636.078443 0.115709 BFGS: 42 15:30:45 -636.082142 0.113741 BFGS: 43 15:30:45 -636.088060 0.127610 BFGS: 44 15:30:45 -636.093101 0.140419 BFGS: 45 15:30:45 -636.098847 0.148577 BFGS: 46 15:30:45 -636.104814 0.151681 BFGS: 47 15:30:45 -636.110259 0.149436 BFGS: 48 15:30:45 -636.115079 0.141601 BFGS: 49 15:30:45 -636.119321 0.128059 BFGS: 50 15:30:45 -636.124706 0.108930 BFGS: 51 15:30:45 -636.128172 0.102211 BFGS: 52 15:30:45 -636.132332 0.118405 BFGS: 53 15:30:45 -636.135688 0.133900 BFGS: 54 15:30:45 -636.139921 0.142921 BFGS: 55 15:30:45 -636.145350 0.146958 BFGS: 56 15:30:45 -636.149980 0.147779 BFGS: 57 15:30:45 -636.154602 0.144166 BFGS: 58 15:30:45 -636.160526 0.136964 BFGS: 59 15:30:45 -636.165081 0.127193 BFGS: 60 15:30:45 -636.170049 0.127854 BFGS: 61 15:30:45 -636.173866 0.129914 BFGS: 62 15:30:45 -636.177783 0.131803 BFGS: 63 15:30:45 -636.181441 0.133551 BFGS: 64 15:30:45 -636.184749 0.135138 BFGS: 65 15:30:45 -636.188763 0.136619 BFGS: 66 15:30:45 -636.192564 0.137976 BFGS: 67 15:30:45 -636.195596 0.139259 BFGS: 68 15:30:45 -636.198388 0.140428 BFGS: 69 15:30:45 -636.201737 0.141523 BFGS: 70 15:30:45 -636.204663 0.142531 BFGS: 71 15:30:45 -636.208675 0.143527 BFGS: 72 15:30:45 -636.212137 0.144469 BFGS: 73 15:30:45 -636.215820 0.145349 BFGS: 74 15:30:45 -636.218900 0.146189 BFGS: 75 15:30:45 -636.222040 0.146988 BFGS: 76 15:30:45 -636.225026 0.147732 BFGS: 77 15:30:45 -636.228337 0.148456 BFGS: 78 15:30:45 -636.231791 0.149146 BFGS: 79 15:30:45 -636.235188 0.149799 BFGS: 80 15:30:45 -636.238867 0.150429 BFGS: 81 15:30:45 -636.242166 0.151044 BFGS: 82 15:30:45 -636.245731 0.155268 BFGS: 83 15:30:45 -636.249383 0.160295 BFGS: 84 15:30:45 -636.252897 0.165013 BFGS: 85 15:30:45 -636.256636 0.169465 BFGS: 86 15:30:45 -636.260608 0.173658 BFGS: 87 15:30:45 -636.264302 0.177598 BFGS: 88 15:30:45 -636.268177 0.181342 BFGS: 89 15:30:45 -636.272099 0.184887 BFGS: 90 15:30:45 -636.276239 0.188261 BFGS: 91 15:30:45 -636.280201 0.191447 BFGS: 92 15:30:45 -636.283948 0.194480 BFGS: 93 15:30:45 -636.288190 0.197327 BFGS: 94 15:30:45 -636.292614 0.200045 BFGS: 95 15:30:46 -636.296567 0.202660 BFGS: 96 15:30:46 -636.300755 0.205182 BFGS: 97 15:30:46 -636.304929 0.207604 BFGS: 98 15:30:46 -636.309228 0.209931 BFGS: 99 15:30:46 -636.312622 0.212158 BFGS: 100 15:30:46 -636.316717 0.214279 BFGS: 101 15:30:46 -636.320865 0.216340 BFGS: 102 15:30:46 -636.325301 0.218333 BFGS: 103 15:30:46 -636.330453 0.220243 BFGS: 104 15:30:46 -636.334844 0.222068 BFGS: 105 15:30:46 -636.340492 0.223833 BFGS: 106 15:30:46 -636.345154 0.225504 BFGS: 107 15:30:46 -636.349599 0.227126 BFGS: 108 15:30:46 -636.353922 0.228702 BFGS: 109 15:30:46 -636.358483 0.230253 BFGS: 110 15:30:46 -636.363966 0.231772 BFGS: 111 15:30:46 -636.368702 0.233195 BFGS: 112 15:30:46 -636.373802 0.234631 BFGS: 113 15:30:46 -636.379254 0.235977 BFGS: 114 15:30:46 -636.383646 0.237231 BFGS: 115 15:30:46 -636.388643 0.238490 BFGS: 116 15:30:46 -636.393334 0.239714 BFGS: 117 15:30:46 -636.398071 0.240914 BFGS: 118 15:30:46 -636.403251 0.242085 BFGS: 119 15:30:46 -636.408487 0.243205 BFGS: 120 15:30:46 -636.413259 0.244266 BFGS: 121 15:30:46 -636.418014 0.245321 BFGS: 122 15:30:46 -636.422825 0.246361 BFGS: 123 15:30:46 -636.428326 0.247373 BFGS: 124 15:30:46 -636.433759 0.248318 BFGS: 125 15:30:46 -636.438366 0.249219 BFGS: 126 15:30:46 -636.443380 0.250124 BFGS: 127 15:30:46 -636.448728 0.251014 BFGS: 128 15:30:46 -636.454287 0.251858 BFGS: 129 15:30:46 -636.459527 0.252675 BFGS: 130 15:30:46 -636.465104 0.253455 BFGS: 131 15:30:46 -636.470193 0.254192 BFGS: 132 15:30:46 -636.476324 0.254910 BFGS: 133 15:30:46 -636.482593 0.255566 BFGS: 134 15:30:46 -636.488227 0.256172 BFGS: 135 15:30:46 -636.493177 0.256792 BFGS: 136 15:30:46 -636.498012 0.257402 BFGS: 137 15:30:47 -636.503877 0.258002 BFGS: 138 15:30:47 -636.508728 0.258561 BFGS: 139 15:30:47 -636.513847 0.259103 BFGS: 140 15:30:47 -636.518789 0.259612 BFGS: 141 15:30:47 -636.524229 0.260095 BFGS: 142 15:30:47 -636.530340 0.260486 BFGS: 143 15:30:47 -636.535236 0.260873 BFGS: 144 15:30:47 -636.540188 0.261245 BFGS: 145 15:30:47 -636.545347 0.261592 BFGS: 146 15:30:47 -636.550484 0.261899 BFGS: 147 15:30:47 -636.555850 0.262156 BFGS: 148 15:30:47 -636.561695 0.262373 BFGS: 149 15:30:47 -636.566676 0.262535 BFGS: 150 15:30:47 -636.571890 0.262705 BFGS: 151 15:30:47 -636.577330 0.262807 BFGS: 152 15:30:47 -636.583415 0.262867 BFGS: 153 15:30:47 -636.589311 0.262865 BFGS: 154 15:30:47 -636.595305 0.262811 BFGS: 155 15:30:47 -636.600609 0.262766 BFGS: 156 15:30:47 -636.606433 0.262659 BFGS: 157 15:30:47 -636.612557 0.262485 BFGS: 158 15:30:47 -636.618722 0.262260 BFGS: 159 15:30:47 -636.624225 0.261962 BFGS: 160 15:30:48 -636.630226 0.261629 BFGS: 161 15:30:48 -636.635417 0.261243 BFGS: 162 15:30:48 -636.640633 0.260826 BFGS: 163 15:30:48 -636.645986 0.260336 BFGS: 164 15:30:48 -636.651386 0.259820 BFGS: 165 15:30:48 -636.656568 0.259252 BFGS: 166 15:30:48 -636.661964 0.258626 BFGS: 167 15:30:48 -636.667209 0.257939 BFGS: 168 15:30:48 -636.673706 0.257182 BFGS: 169 15:30:48 -636.679944 0.256335 BFGS: 170 15:30:48 -636.685745 0.255419 BFGS: 171 15:30:48 -636.692194 0.254415 BFGS: 172 15:30:48 -636.697538 0.253288 BFGS: 173 15:30:48 -636.702823 0.252126 BFGS: 174 15:30:48 -636.708807 0.250898 BFGS: 175 15:30:48 -636.714486 0.249570 BFGS: 176 15:30:48 -636.719761 0.248149 BFGS: 177 15:30:48 -636.726284 0.246635 BFGS: 178 15:30:48 -636.731579 0.245028 BFGS: 179 15:30:48 -636.736886 0.243297 BFGS: 180 15:30:48 -636.742564 0.241452 BFGS: 181 15:30:48 -636.748210 0.239474 BFGS: 182 15:30:48 -636.753700 0.237344 BFGS: 183 15:30:48 -636.760060 0.235081 BFGS: 184 15:30:48 -636.765740 0.232680 BFGS: 185 15:30:48 -636.771471 0.230093 BFGS: 186 15:30:48 -636.776808 0.227326 BFGS: 187 15:30:48 -636.782950 0.224373 BFGS: 188 15:30:48 -636.789070 0.221222 BFGS: 189 15:30:48 -636.794503 0.217831 BFGS: 190 15:30:48 -636.801115 0.214222 BFGS: 191 15:30:48 -636.806605 0.210299 BFGS: 192 15:30:48 -636.812657 0.206065 BFGS: 193 15:30:49 -636.819256 0.201517 BFGS: 194 15:30:49 -636.825289 0.196608 BFGS: 195 15:30:49 -636.831204 0.191258 BFGS: 196 15:30:49 -636.836752 0.185428 BFGS: 197 15:30:49 -636.843199 0.179007 BFGS: 198 15:30:49 -636.848758 0.171954 BFGS: 199 15:30:49 -636.854754 0.164052 BFGS: 200 15:30:49 -636.861705 0.155151 BFGS: 201 15:30:49 -636.868332 0.144944 BFGS: 202 15:30:49 -636.874179 0.132875 BFGS: 203 15:30:49 -636.880407 0.119990 BFGS: 204 15:30:49 -636.885601 0.106975 BFGS: 205 15:30:49 -636.890476 0.093939 BFGS: 206 15:30:49 -636.895789 0.081857 BFGS: 207 15:30:49 -636.902271 0.074499 BFGS: 208 15:30:49 -636.905567 0.073898 BFGS: 209 15:30:49 -636.908589 0.073556 BFGS: 210 15:30:49 -636.911750 0.072788 BFGS: 211 15:30:49 -636.914857 0.071487 BFGS: 212 15:30:49 -636.916999 0.069650 BFGS: 213 15:30:49 -636.919617 0.067297 BFGS: 214 15:30:49 -636.921749 0.064450 BFGS: 215 15:30:49 -636.922276 0.061088 BFGS: 216 15:30:49 -636.924066 0.057201 BFGS: 217 15:30:49 -636.926126 0.052712 BFGS: 218 15:30:49 -636.927678 0.048248 BFGS: 219 15:30:49 -636.927625 0.045292 BFGS: 220 15:30:49 -636.928915 0.041548 BFGS: 221 15:30:49 -636.928951 0.036712 BFGS: 222 15:30:49 -636.929790 0.030905 BFGS: 223 15:30:49 -636.930607 0.027755 BFGS: 224 15:30:49 -636.932950 0.024325 BFGS: 225 15:30:49 -636.934258 0.024380 BFGS: 226 15:30:49 -636.935818 0.025639 BFGS: 227 15:30:49 -636.936593 0.026253 BFGS: 228 15:30:49 -636.937823 0.025988 BFGS: 229 15:30:49 -636.938285 0.024774 BFGS: 230 15:30:49 -636.939597 0.021911 BFGS: 231 15:30:50 -636.941099 0.021101 BFGS: 232 15:30:50 -636.941871 0.023959 BFGS: 233 15:30:50 -636.942281 0.023940 BFGS: 234 15:30:50 -636.941593 0.021338 BFGS: 235 15:30:50 -636.941595 0.021147 BFGS: 236 15:30:50 -636.942160 0.020256 BFGS: 237 15:30:50 -636.942668 0.020894 BFGS: 238 15:30:50 -636.943960 0.019861 BFGS: 239 15:30:50 -636.944274 0.017685 BFGS: 240 15:30:50 -636.944409 0.015696 BFGS: 241 15:30:50 -636.944533 0.015242 BFGS: 242 15:30:50 -636.944645 0.015017 BFGS: 243 15:30:50 -636.944747 0.014818 BFGS: 244 15:30:50 -636.944902 0.014985 BFGS: 245 15:30:50 -636.945033 0.016109 BFGS: 246 15:30:50 -636.945267 0.016572 BFGS: 247 15:30:50 -636.945627 0.020951 BFGS: 248 15:30:50 -636.945775 0.023132 BFGS: 249 15:30:50 -636.945997 0.023680 BFGS: 250 15:30:50 -636.946332 0.025097 BFGS: 251 15:30:50 -636.946966 0.025424 BFGS: 252 15:30:50 -636.947045 0.027601 BFGS: 253 15:30:50 -636.946554 0.023561 BFGS: 254 15:30:50 -636.946628 0.020674 BFGS: 255 15:30:50 -636.946817 0.018132 BFGS: 256 15:30:50 -636.947679 0.016905 BFGS: 257 15:30:50 -636.948010 0.017027 BFGS: 258 15:30:50 -636.948140 0.017160 BFGS: 259 15:30:50 -636.948218 0.017762 BFGS: 260 15:30:50 -636.948310 0.018132 BFGS: 261 15:30:50 -636.948427 0.017991 BFGS: 262 15:30:51 -636.948501 0.017396 BFGS: 263 15:30:51 -636.948913 0.016704 BFGS: 264 15:30:51 -636.949162 0.016069 BFGS: 265 15:30:51 -636.949259 0.016342 BFGS: 266 15:30:51 -636.949458 0.019875 BFGS: 267 15:30:51 -636.950585 0.025706 BFGS: 268 15:30:51 -636.951336 0.029373 BFGS: 269 15:30:51 -636.951853 0.038974 BFGS: 270 15:30:51 -636.953184 0.043228 BFGS: 271 15:30:51 -636.954597 0.046451 BFGS: 272 15:30:51 -636.956372 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Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.24778026846363e-07 eV/Angstrom Maximum stress component: 2.6150077785475793e-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 = [[6.71176238e-01 7.67106352e-01 2.46863486e-01] [3.28823762e-01 2.32893648e-01 7.53136514e-01] [5.00000000e-01 7.01822339e-01 4.20295328e-01] [5.00000000e-01 2.98177661e-01 5.79704672e-01] [6.58980167e-01 8.43608822e-01 5.56257904e-01] [3.41019833e-01 1.56391178e-01 4.43742096e-01] [5.00000000e-01 9.53067529e-01 3.29004488e-01] [5.00000000e-01 4.69324706e-02 6.70995512e-01] [8.03409001e-01 3.15550862e-01 5.48999377e-01] [1.96590999e-01 6.84449138e-01 4.51000623e-01] [8.41019572e-01 5.56258220e-01 1.56390765e-01] [1.58980428e-01 4.43741780e-01 8.43609235e-01] [6.96590425e-01 5.48999315e-01 6.84449887e-01] [3.03409575e-01 4.51000685e-01 3.15550113e-01] [8.03409001e-01 6.84449137e-01 4.51000623e-01] [1.96590999e-01 3.15550863e-01 5.48999377e-01] [8.28823659e-01 7.53136013e-01 7.67106153e-01] [1.71176341e-01 2.46863987e-01 2.32893847e-01] [1.02300390e-10 3.29004886e-01 4.69325621e-02] [1.00000000e+00 6.70995114e-01 9.53067438e-01] [6.71176238e-01 2.32893648e-01 7.53136514e-01] [3.28823762e-01 7.67106352e-01 2.46863486e-01] [6.58980167e-01 1.56391178e-01 4.43742096e-01] [3.41019833e-01 8.43608822e-01 5.56257904e-01] [6.96590425e-01 4.51000684e-01 3.15550113e-01] [3.03409575e-01 5.48999316e-01 6.84449887e-01] [1.00000000e+00 4.20295877e-01 2.98177420e-01] [9.18531425e-11 5.79704123e-01 7.01822580e-01] [8.41019572e-01 4.43741780e-01 8.43609235e-01] [1.58980428e-01 5.56258220e-01 1.56390765e-01] [8.28823659e-01 2.46863986e-01 2.32893847e-01] [1.71176341e-01 7.53136014e-01 7.67106153e-01] [7.45627081e-01 2.77684724e-01 3.75935921e-01] [2.54372919e-01 7.22315276e-01 6.24064079e-01] [5.93081707e-01 1.67507128e-01 6.13365369e-01] [4.06918293e-01 8.32492872e-01 3.86634631e-01] [7.45627081e-01 7.22315275e-01 6.24064079e-01] [2.54372919e-01 2.77684725e-01 3.75935921e-01] [7.54372707e-01 6.24064052e-01 2.77684364e-01] [2.45627293e-01 3.75935948e-01 7.22315636e-01] [9.06918142e-01 6.13364884e-01 8.32493030e-01] [9.30818583e-02 3.86635116e-01 1.67506970e-01] [9.06918142e-01 3.86635116e-01 1.67506970e-01] [9.30818582e-02 6.13364884e-01 8.32493030e-01] [5.93081707e-01 8.32492872e-01 3.86634632e-01] [4.06918293e-01 1.67507128e-01 6.13365368e-01] [7.54372707e-01 3.75935948e-01 7.22315636e-01] [2.45627293e-01 6.24064052e-01 2.77684364e-01]] cellpar = Cell([[13.351660952789294, 0.3474686470193715, 0.22897225016231904], [-0.2180017837649044, 8.121952190714124, 0.386781222900598], [-0.12915790593631812, -0.3903203904677778, 8.123677503598769]]) forces = [[ 8.69286260e-09 2.81032195e-09 -1.82582485e-08] [-8.69286260e-09 -2.81032195e-09 1.82582485e-08] [ 5.03070092e-08 1.45898669e-08 4.77561808e-09] [-5.03070092e-08 -1.45898669e-08 -4.77561808e-09] [-6.19218463e-08 7.24188064e-08 6.64413129e-08] [ 6.19218463e-08 -7.24188064e-08 -6.64413129e-08] [ 9.71873202e-09 -1.23379198e-08 -2.95638033e-09] [-9.71873202e-09 1.23379198e-08 2.95638033e-09] [-2.24045446e-08 -7.22755397e-09 -1.52559228e-09] [ 2.24045446e-08 7.22755397e-09 1.52559228e-09] [-5.05245065e-08 2.38631956e-08 -3.58640698e-08] [ 5.05245065e-08 -2.38631956e-08 3.58640698e-08] [-4.41599335e-08 5.54944416e-09 -8.68727636e-08] [ 4.41599335e-08 -5.54944416e-09 8.68727636e-08] [ 8.02560742e-08 -4.25225125e-08 -1.57811441e-08] [-8.02560742e-08 4.25225125e-08 1.57811441e-08] [-8.37725558e-09 8.53898201e-09 2.64442667e-08] [ 8.37725558e-09 -8.53898201e-09 -2.64442667e-08] [ 1.96594927e-08 1.21656695e-08 5.69377802e-09] [-1.96594927e-08 -1.21656695e-08 -5.69377802e-09] [ 2.17593347e-08 8.16536471e-09 1.11406171e-08] [-2.17593347e-08 -8.16536471e-09 -1.11406171e-08] [ 1.25346552e-08 2.63228689e-08 1.08262152e-08] [-1.25346552e-08 -2.63228689e-08 -1.08262152e-08] [-6.58822514e-09 -1.88615825e-08 5.81529129e-08] [ 6.58822514e-09 1.88615825e-08 -5.81529129e-08] [ 1.49714970e-09 -2.37103587e-09 1.91200304e-09] [-1.49714970e-09 2.37103587e-09 -1.91200304e-09] [-4.89656632e-08 -1.97563218e-08 2.25114399e-08] [ 4.89656632e-08 1.97563218e-08 -2.25114399e-08] [ 1.07461807e-08 2.26912292e-08 -1.91226276e-08] [-1.07461807e-08 -2.26912292e-08 1.91226276e-08] [ 1.75450387e-08 3.05263331e-08 1.25045133e-07] [-1.75450387e-08 -3.05263331e-08 -1.25045133e-07] [ 9.65438739e-08 5.73437391e-08 -1.51204604e-07] [-9.65438739e-08 -5.73437391e-08 1.51204604e-07] [ 3.20024937e-08 -5.19407263e-08 -1.22455452e-07] [-3.20024937e-08 5.19407263e-08 1.22455452e-07] [ 1.38485357e-08 7.38414050e-08 1.91735917e-07] [-1.38485357e-08 -7.38414050e-08 -1.91735917e-07] [ 1.92218582e-07 -6.35075767e-08 1.39171330e-07] [-1.92218582e-07 6.35075767e-08 -1.39171330e-07] [-2.29043215e-07 -1.22579813e-07 1.72813956e-07] [ 2.29043215e-07 1.22579813e-07 -1.72813956e-07] [-3.24778027e-07 9.31874785e-08 -1.65294644e-07] [ 3.24778027e-07 -9.31874785e-08 1.65294644e-07] [-6.93178340e-09 -6.74146831e-08 -1.72198989e-07] [ 6.93178340e-09 6.74146831e-08 1.72198989e-07]] stress = [ 5.25088544e-10 -3.58491011e-11 1.94738858e-09 1.20437367e-10 -2.61500778e-09 1.74551903e-09] energy per atom = -13.310313339106484 =============================================== ==== 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 15:33:46 -655.555538 1.791442 BFGS: 1 15:33:46 -656.047879 0.909357 BFGS: 2 15:33:46 -656.207682 0.467878 BFGS: 3 15:33:46 -656.288205 0.418001 BFGS: 4 15:33:46 -656.332237 0.246833 BFGS: 5 15:33:46 -656.349779 0.253184 BFGS: 6 15:33:46 -656.368576 0.252809 BFGS: 7 15:33:46 -656.387314 0.243694 BFGS: 8 15:33:46 -656.406949 0.238132 BFGS: 9 15:33:46 -656.424304 0.244071 BFGS: 10 15:33:46 -656.438807 0.198788 BFGS: 11 15:33:47 -656.450120 0.158843 BFGS: 12 15:33:47 -656.457372 0.117954 BFGS: 13 15:33:47 -656.462272 0.087692 BFGS: 14 15:33:47 -656.465899 0.080754 BFGS: 15 15:33:47 -656.468257 0.068911 BFGS: 16 15:33:47 -656.470100 0.062402 BFGS: 17 15:33:47 -656.471810 0.064179 BFGS: 18 15:33:47 -656.473836 0.068980 BFGS: 19 15:33:47 -656.476114 0.073771 BFGS: 20 15:33:47 -656.478317 0.071086 BFGS: 21 15:33:47 -656.480168 0.068626 BFGS: 22 15:33:47 -656.481841 0.060146 BFGS: 23 15:33:47 -656.483502 0.057053 BFGS: 24 15:33:47 -656.485181 0.062239 BFGS: 25 15:33:47 -656.486874 0.060478 BFGS: 26 15:33:47 -656.488162 0.056363 BFGS: 27 15:33:47 -656.489337 0.055479 BFGS: 28 15:33:47 -656.490607 0.047275 BFGS: 29 15:33:47 -656.491634 0.051969 BFGS: 30 15:33:47 -656.492672 0.062955 BFGS: 31 15:33:47 -656.493730 0.059961 BFGS: 32 15:33:47 -656.494983 0.041793 BFGS: 33 15:33:47 -656.495924 0.042104 BFGS: 34 15:33:47 -656.496581 0.041470 BFGS: 35 15:33:47 -656.497479 0.042645 BFGS: 36 15:33:47 -656.498630 0.056751 BFGS: 37 15:33:47 -656.499756 0.055843 BFGS: 38 15:33:48 -656.500661 0.045808 BFGS: 39 15:33:48 -656.501238 0.046334 BFGS: 40 15:33:48 -656.502094 0.038830 BFGS: 41 15:33:48 -656.502787 0.046484 BFGS: 42 15:33:48 -656.503466 0.049580 BFGS: 43 15:33:48 -656.504142 0.045592 BFGS: 44 15:33:48 -656.504920 0.034094 BFGS: 45 15:33:48 -656.505544 0.032036 BFGS: 46 15:33:48 -656.506000 0.025887 BFGS: 47 15:33:48 -656.506336 0.028062 BFGS: 48 15:33:48 -656.506846 0.026489 BFGS: 49 15:33:48 -656.507210 0.029334 BFGS: 50 15:33:48 -656.507708 0.025062 BFGS: 51 15:33:48 -656.508212 0.026162 BFGS: 52 15:33:48 -656.508622 0.027839 BFGS: 53 15:33:48 -656.509442 0.031784 BFGS: 54 15:33:48 -656.510245 0.047583 BFGS: 55 15:33:48 -656.511287 0.051527 BFGS: 56 15:33:48 -656.511980 0.042277 BFGS: 57 15:33:48 -656.512555 0.040605 BFGS: 58 15:33:48 -656.513120 0.040405 BFGS: 59 15:33:48 -656.513832 0.038454 BFGS: 60 15:33:48 -656.514785 0.045680 BFGS: 61 15:33:48 -656.516062 0.044724 BFGS: 62 15:33:48 -656.516643 0.037044 BFGS: 63 15:33:48 -656.517394 0.042736 BFGS: 64 15:33:48 -656.518217 0.044669 BFGS: 65 15:33:48 -656.518928 0.034135 BFGS: 66 15:33:48 -656.519548 0.031657 BFGS: 67 15:33:48 -656.520647 0.031524 BFGS: 68 15:33:48 -656.521344 0.029866 BFGS: 69 15:33:48 -656.521663 0.024911 BFGS: 70 15:33:48 -656.521904 0.021657 BFGS: 71 15:33:48 -656.522495 0.020434 BFGS: 72 15:33:48 -656.522855 0.019597 BFGS: 73 15:33:48 -656.523036 0.016291 BFGS: 74 15:33:48 -656.523180 0.016089 BFGS: 75 15:33:48 -656.523320 0.018636 BFGS: 76 15:33:48 -656.523478 0.020482 BFGS: 77 15:33:49 -656.523663 0.021128 BFGS: 78 15:33:49 -656.524518 0.016149 BFGS: 79 15:33:49 -656.524633 0.016890 BFGS: 80 15:33:49 -656.524768 0.017593 BFGS: 81 15:33:49 -656.525295 0.026486 BFGS: 82 15:33:49 -656.525516 0.028644 BFGS: 83 15:33:49 -656.525570 0.021612 BFGS: 84 15:33:49 -656.525784 0.022577 BFGS: 85 15:33:49 -656.525368 0.024486 BFGS: 86 15:33:49 -656.525586 0.023735 BFGS: 87 15:33:49 -656.525813 0.017784 BFGS: 88 15:33:49 -656.525976 0.021633 BFGS: 89 15:33:49 -656.526123 0.022262 BFGS: 90 15:33:49 -656.527145 0.018932 BFGS: 91 15:33:49 -656.527099 0.019178 BFGS: 92 15:33:49 -656.527383 0.015199 BFGS: 93 15:33:49 -656.527466 0.015820 BFGS: 94 15:33:49 -656.527537 0.019780 BFGS: 95 15:33:49 -656.527700 0.022944 BFGS: 96 15:33:49 -656.527853 0.015744 BFGS: 97 15:33:49 -656.528132 0.013086 BFGS: 98 15:33:49 -656.528207 0.016077 BFGS: 99 15:33:49 -656.528488 0.023373 BFGS: 100 15:33:49 -656.528859 0.025375 BFGS: 101 15:33:49 -656.528171 0.020625 BFGS: 102 15:33:49 -656.528290 0.018134 BFGS: 103 15:33:49 -656.528723 0.015296 BFGS: 104 15:33:49 -656.528835 0.023165 BFGS: 105 15:33:49 -656.529002 0.023390 BFGS: 106 15:33:49 -656.529139 0.020603 BFGS: 107 15:33:49 -656.529257 0.016585 BFGS: 108 15:33:49 -656.529175 0.013990 BFGS: 109 15:33:49 -656.529262 0.011790 BFGS: 110 15:33:49 -656.529294 0.010975 BFGS: 111 15:33:49 -656.529339 0.012103 BFGS: 112 15:33:49 -656.529210 0.012347 BFGS: 113 15:33:49 -656.529278 0.012820 BFGS: 114 15:33:49 -656.529508 0.012741 BFGS: 115 15:33:49 -656.529522 0.012764 BFGS: 116 15:33:49 -656.529570 0.014031 BFGS: 117 15:33:49 -656.529460 0.014460 BFGS: 118 15:33:49 -656.529561 0.018142 BFGS: 119 15:33:49 -656.529694 0.014019 BFGS: 120 15:33:50 -656.529599 0.014382 BFGS: 121 15:33:50 -656.529670 0.016523 BFGS: 122 15:33:50 -656.529746 0.015474 BFGS: 123 15:33:50 -656.529796 0.012665 BFGS: 124 15:33:50 -656.529841 0.008753 BFGS: 125 15:33:50 -656.529868 0.008823 BFGS: 126 15:33:50 -656.529902 0.008488 BFGS: 127 15:33:50 -656.529749 0.008022 BFGS: 128 15:33:50 -656.529781 0.008973 BFGS: 129 15:33:50 -656.529823 0.008884 BFGS: 130 15:33:50 -656.529622 0.007469 BFGS: 131 15:33:50 -656.529639 0.007295 BFGS: 132 15:33:50 -656.529656 0.006965 BFGS: 133 15:33:50 -656.529860 0.007594 BFGS: 134 15:33:50 -656.529876 0.007596 BFGS: 135 15:33:50 -656.529895 0.006043 BFGS: 136 15:33:50 -656.529899 0.005657 BFGS: 137 15:33:50 -656.529916 0.005014 BFGS: 138 15:33:50 -656.529931 0.006585 BFGS: 139 15:33:50 -656.529946 0.005879 BFGS: 140 15:33:50 -656.529970 0.004972 BFGS: 141 15:33:50 -656.529987 0.005026 BFGS: 142 15:33:51 -656.530010 0.006285 BFGS: 143 15:33:51 -656.530020 0.006777 BFGS: 144 15:33:51 -656.530024 0.006966 BFGS: 145 15:33:51 -656.530026 0.006465 BFGS: 146 15:33:51 -656.530030 0.004638 BFGS: 147 15:33:51 -656.530033 0.003793 BFGS: 148 15:33:51 -656.530030 0.002633 BFGS: 149 15:33:51 -656.530213 0.002552 BFGS: 150 15:33:51 -656.530216 0.002501 BFGS: 151 15:33:51 -656.530229 0.002490 BFGS: 152 15:33:51 -656.530225 0.003442 BFGS: 153 15:33:51 -656.530222 0.003901 BFGS: 154 15:33:51 -656.530051 0.004652 BFGS: 155 15:33:51 -656.529885 0.004860 BFGS: 156 15:33:51 -656.529904 0.005524 BFGS: 157 15:33:51 -656.530290 0.005514 BFGS: 158 15:33:51 -656.530292 0.004656 BFGS: 159 15:33:51 -656.530295 0.003142 BFGS: 160 15:33:51 -656.530299 0.002680 BFGS: 161 15:33:51 -656.530310 0.002654 BFGS: 162 15:33:51 -656.530312 0.002658 BFGS: 163 15:33:51 -656.530322 0.002665 BFGS: 164 15:33:51 -656.530313 0.002670 BFGS: 165 15:33:51 -656.530312 0.003890 BFGS: 166 15:33:51 -656.530312 0.004818 BFGS: 167 15:33:51 -656.530326 0.005231 BFGS: 168 15:33:51 -656.530348 0.005788 BFGS: 169 15:33:52 -656.530368 0.005703 BFGS: 170 15:33:52 -656.530378 0.006447 BFGS: 171 15:33:52 -656.530564 0.005242 BFGS: 172 15:33:52 -656.530575 0.002795 BFGS: 173 15:33:52 -656.530576 0.002584 BFGS: 174 15:33:52 -656.530579 0.002586 BFGS: 175 15:33:52 -656.530583 0.003502 BFGS: 176 15:33:52 -656.530592 0.004653 BFGS: 177 15:33:52 -656.530598 0.005343 BFGS: 178 15:33:52 -656.530644 0.004616 BFGS: 179 15:33:52 -656.530647 0.003617 BFGS: 180 15:33:52 -656.530653 0.002481 BFGS: 181 15:33:52 -656.530655 0.001452 BFGS: 182 15:33:52 -656.530654 0.001577 BFGS: 183 15:33:52 -656.530653 0.001702 BFGS: 184 15:33:52 -656.530653 0.002465 BFGS: 185 15:33:52 -656.530653 0.002698 BFGS: 186 15:33:52 -656.530660 0.002119 BFGS: 187 15:33:52 -656.530659 0.001309 BFGS: 188 15:33:52 -656.530652 0.000996 BFGS: 189 15:33:52 -656.530657 0.000970 BFGS: 190 15:33:52 -656.530654 0.000947 BFGS: 191 15:33:52 -656.530662 0.001211 BFGS: 192 15:33:52 -656.530657 0.001579 BFGS: 193 15:33:52 -656.530659 0.001727 BFGS: 194 15:33:52 -656.530657 0.001526 BFGS: 195 15:33:52 -656.530660 0.000932 BFGS: 196 15:33:53 -656.530664 0.000413 BFGS: 197 15:33:53 -656.530669 0.000416 BFGS: 198 15:33:53 -656.530662 0.000420 BFGS: 199 15:33:53 -656.530660 0.000508 BFGS: 200 15:33:53 -656.530662 0.000870 BFGS: 201 15:33:53 -656.530663 0.001278 BFGS: 202 15:33:53 -656.530673 0.001484 BFGS: 203 15:33:53 -656.530670 0.001174 BFGS: 204 15:33:53 -656.530680 0.000644 BFGS: 205 15:33:53 -656.530676 0.000327 BFGS: 206 15:33:53 -656.530675 0.000177 BFGS: 207 15:33:53 -656.530679 0.000172 BFGS: 208 15:33:53 -656.530676 0.000171 BFGS: 209 15:33:53 -656.530676 0.000170 BFGS: 210 15:33:53 -656.530681 0.000229 BFGS: 211 15:33:53 -656.530679 0.000359 BFGS: 212 15:33:53 -656.530675 0.000482 BFGS: 213 15:33:53 -656.530682 0.000471 BFGS: 214 15:33:53 -656.530679 0.000256 BFGS: 215 15:33:53 -656.530677 0.000103 BFGS: 216 15:33:53 -656.530677 0.000105 BFGS: 217 15:33:53 -656.530675 0.000106 BFGS: 218 15:33:53 -656.530679 0.000107 BFGS: 219 15:33:53 -656.530681 0.000105 BFGS: 220 15:33:53 -656.530669 0.000128 BFGS: 221 15:33:53 -656.530677 0.000162 BFGS: 222 15:33:53 -656.530680 0.000145 BFGS: 223 15:33:53 -656.530675 0.000073 BFGS: 224 15:33:53 -656.530680 0.000026 BFGS: 225 15:33:53 -656.530677 0.000025 BFGS: 226 15:33:53 -656.530679 0.000025 BFGS: 227 15:33:53 -656.530682 0.000024 BFGS: 228 15:33:53 -656.530675 0.000023 BFGS: 229 15:33:53 -656.530676 0.000021 BFGS: 230 15:33:54 -656.530676 0.000019 BFGS: 231 15:33:54 -656.530671 0.000017 BFGS: 232 15:33:54 -656.530674 0.000012 BFGS: 233 15:33:54 -656.530678 0.000007 BFGS: 234 15:33:54 -656.530677 0.000002 BFGS: 235 15:33:54 -656.530679 0.000001 BFGS: 236 15:33:54 -656.530675 0.000001 BFGS: 237 15:33:54 -656.530676 0.000000 BFGS: 238 15:33:54 -656.530677 0.000001 BFGS: 239 15:33:54 -656.530675 0.000000 BFGS: 240 15:33:54 -656.530677 0.000001 BFGS: 241 15:33:54 -656.530675 0.000000 BFGS: 242 15:33:54 -656.530679 0.000001 BFGS: 243 15:33:54 -656.530674 0.000001 BFGS: 244 15:33:54 -656.530677 0.000003 BFGS: 245 15:33:54 -656.530675 0.000001 BFGS: 246 15:33:54 -656.530679 0.000001 BFGS: 247 15:33:54 -656.530678 0.000001 BFGS: 248 15:33:54 -656.530675 0.000001 BFGS: 249 15:33:54 -656.530676 0.000003 BFGS: 250 15:33:54 -656.530675 0.000001 BFGS: 251 15:33:54 -656.530673 0.000001 BFGS: 252 15:33:54 -656.530675 0.000001 BFGS: 253 15:33:54 -656.530676 0.000001 BFGS: 254 15:33:54 -656.530676 0.000001 BFGS: 255 15:33:54 -656.530676 0.000000 BFGS: 256 15:33:54 -656.530675 0.000001 BFGS: 257 15:33:55 -656.530675 0.000001 BFGS: 258 15:33:55 -656.530681 0.000001 BFGS: 259 15:33:55 -656.530677 0.000001 BFGS: 260 15:33:55 -656.530675 0.000003 BFGS: 261 15:33:55 -656.530674 0.000001 BFGS: 262 15:33:55 -656.530679 0.000001 BFGS: 263 15:33:55 -656.530676 0.000001 BFGS: 264 15:33:55 -656.530671 0.000001 BFGS: 265 15:33:55 -656.530676 0.000001 BFGS: 266 15:33:55 -656.530677 0.000001 BFGS: 267 15:33:55 -656.530674 0.000001 BFGS: 268 15:33:55 -656.530676 0.000002 BFGS: 269 15:33:55 -656.530676 0.000001 BFGS: 270 15:33:55 -656.530676 0.000001 BFGS: 271 15:33:55 -656.530677 0.000001 BFGS: 272 15:33:55 -656.530676 0.000001 BFGS: 273 15:33:55 -656.530674 0.000000 BFGS: 274 15:33:55 -656.530677 0.000001 BFGS: 275 15:33:55 -656.530675 0.000000 BFGS: 276 15:33:55 -656.530677 0.000001 BFGS: 277 15:33:55 -656.530674 0.000001 BFGS: 278 15:33:55 -656.530677 0.000001 BFGS: 279 15:33:55 -656.530674 0.000000 BFGS: 280 15:33:55 -656.530676 0.000001 BFGS: 281 15:33:55 -656.530678 0.000001 BFGS: 282 15:33:55 -656.530675 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9962 15:37:12 -656.530674 0.000000 BFGS: 9963 15:37:12 -656.530674 0.000000 BFGS: 9964 15:37:12 -656.530673 0.000000 BFGS: 9965 15:37:12 -656.530673 0.000000 BFGS: 9966 15:37:12 -656.530677 0.000001 BFGS: 9967 15:37:12 -656.530673 0.000000 BFGS: 9968 15:37:12 -656.530674 0.000000 BFGS: 9969 15:37:12 -656.530673 0.000000 BFGS: 9970 15:37:12 -656.530673 0.000001 BFGS: 9971 15:37:12 -656.530675 0.000000 BFGS: 9972 15:37:12 -656.530672 0.000000 BFGS: 9973 15:37:12 -656.530674 0.000000 BFGS: 9974 15:37:12 -656.530674 0.000000 BFGS: 9975 15:37:12 -656.530674 0.000000 BFGS: 9976 15:37:12 -656.530674 0.000000 BFGS: 9977 15:37:12 -656.530674 0.000001 BFGS: 9978 15:37:12 -656.530675 0.000000 BFGS: 9979 15:37:12 -656.530673 0.000000 BFGS: 9980 15:37:12 -656.530673 0.000000 BFGS: 9981 15:37:12 -656.530674 0.000000 BFGS: 9982 15:37:12 -656.530672 0.000000 BFGS: 9983 15:37:12 -656.530674 0.000000 BFGS: 9984 15:37:12 -656.530673 0.000001 BFGS: 9985 15:37:12 -656.530673 0.000000 BFGS: 9986 15:37:12 -656.530674 0.000000 BFGS: 9987 15:37:12 -656.530675 0.000000 BFGS: 9988 15:37:12 -656.530674 0.000000 BFGS: 9989 15:37:12 -656.530673 0.000000 BFGS: 9990 15:37:12 -656.530675 0.000000 BFGS: 9991 15:37:12 -656.530673 0.000000 BFGS: 9992 15:37:12 -656.530674 0.000000 BFGS: 9993 15:37:12 -656.530676 0.000001 BFGS: 9994 15:37:12 -656.530673 0.000000 BFGS: 9995 15:37:12 -656.530672 0.000000 BFGS: 9996 15:37:12 -656.530675 0.000000 BFGS: 9997 15:37:12 -656.530673 0.000000 BFGS: 9998 15:37:12 -656.530673 0.000000 BFGS: 9999 15:37:12 -656.530674 0.000000 BFGS: 10000 15:37:12 -656.530674 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.9391314695719545e-07 eV/Angstrom Maximum stress component: 1.9388401564780165e-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 0.37406244 0.10957109] [0.42858144 0.62593756 0.89042891] [0.47928523 0.10146071 0.88371392] [0.52071477 0.89853929 0.11628608] [0.38598615 0.29840204 0.00993826] [0.61401385 0.70159796 0.99006174] [0.37991739 0.28421506 0.52104367] [0.62008261 0.71578494 0.47895633] [0.31356279 0.31775079 0.67377222] [0.68643721 0.68224921 0.32622778] [0.27155711 0.34760782 0.8338852 ] [0.72844289 0.65239218 0.1661148 ] [0.41766121 0.31050322 0.19277775] [0.58233879 0.68949678 0.80722225] [0.46076341 0.90174237 0.65227985] [0.53923659 0.09825763 0.34772015] [0.48437466 0.62199698 0.32645337] [0.51562534 0.37800302 0.67354663] [0.3356422 0.32753184 0.34200613] [0.6643578 0.67246816 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 0.95510628 0.28754892] [0.17077716 0.04489372 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 0.34709797 0.30086478] [0.55914626 0.65290203 0.69913522] [0.21663682 0.31961406 0.7283051 ] [0.78336318 0.68038594 0.2716949 ] [0.28571696 0.28306627 0.42876839] [0.71428304 0.71693373 0.57123161] [0.41843673 0.22116593 0.62971591] [0.58156327 0.77883407 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([[12.70435045295784, 0.009608319385548408, 0.004631327885359506], [0.9404499415402676, 4.999628804686241, 0.024680495239107064], [-3.3950408495349964, 0.8585999620327858, 14.768145648298056]]) forces = [[ 6.76129391e-09 -1.70109283e-08 1.86178898e-08] [-6.76129391e-09 1.70109283e-08 -1.86178898e-08] [ 1.52654855e-08 1.03349052e-08 1.96982119e-09] [-1.52654855e-08 -1.03349052e-08 -1.96982119e-09] [-3.14035373e-08 4.35097283e-08 3.77257453e-08] [ 3.14035373e-08 -4.35097283e-08 -3.77257453e-08] [-2.36700144e-09 -5.11002804e-08 -6.85379105e-08] [ 2.36700144e-09 5.11002804e-08 6.85379105e-08] [-6.30774650e-09 -1.91571434e-09 -1.01550144e-07] [ 6.30774650e-09 1.91571434e-09 1.01550144e-07] [-3.23199129e-08 2.07102005e-08 3.75498432e-09] [ 3.23199129e-08 -2.07102005e-08 -3.75498432e-09] [-4.66750648e-09 -1.01912216e-08 -2.03457265e-09] [ 4.66750648e-09 1.01912216e-08 2.03457265e-09] [ 1.20112087e-10 -2.70566052e-08 -8.81394705e-09] [-1.20112087e-10 2.70566052e-08 8.81394705e-09] [-5.04808176e-09 1.14586689e-08 -8.75398018e-09] [ 5.04808176e-09 -1.14586689e-08 8.75398018e-09] [-8.93643653e-09 2.02608130e-08 7.57801904e-09] [ 8.93643653e-09 -2.02608130e-08 -7.57801904e-09] [-4.23412631e-09 4.15827149e-08 8.23715385e-08] [ 4.23412631e-09 -4.15827149e-08 -8.23715385e-08] [-6.41454604e-08 6.57311690e-08 -1.37941961e-08] [ 6.41454604e-08 -6.57311690e-08 1.37941961e-08] [ 2.19358726e-08 1.23527700e-08 1.11041235e-09] [-2.19358726e-08 -1.23527700e-08 -1.11041235e-09] [ 3.20826796e-08 -1.89604841e-08 -3.46723515e-08] [-3.20826796e-08 1.89604841e-08 3.46723515e-08] [-7.01752373e-09 8.96471526e-09 -1.89116846e-08] [ 7.01752373e-09 -8.96471526e-09 1.89116846e-08] [ 4.73254208e-08 -5.92572961e-08 3.23581768e-08] [-4.73254208e-08 5.92572961e-08 -3.23581768e-08] [-1.19358008e-07 -1.11820632e-07 -6.73372360e-08] [ 1.19358008e-07 1.11820632e-07 6.73372360e-08] [ 8.08272029e-09 2.69320345e-08 -2.93355053e-08] [-8.08272029e-09 -2.69320345e-08 2.93355053e-08] [ 2.56807792e-07 1.76807828e-07 2.93913147e-07] [-2.56807792e-07 -1.76807828e-07 -2.93913147e-07] [-2.79076317e-08 -1.12754877e-08 1.95982608e-08] [ 2.79076317e-08 1.12754877e-08 -1.95982608e-08] [-8.56964768e-09 -6.73199788e-08 -5.85855660e-08] [ 8.56964768e-09 6.73199788e-08 5.85855660e-08] [-1.54251596e-07 4.36522393e-09 -2.87029157e-07] [ 1.54251596e-07 -4.36522393e-09 2.87029157e-07] [-1.53387205e-08 -3.00817157e-08 9.50989588e-08] [ 1.53387205e-08 3.00817157e-08 -9.50989588e-08] [ 1.13674765e-07 6.31970414e-08 7.89844545e-08] [-1.13674765e-07 -6.31970414e-08 -7.89844545e-08]] stress = [ 9.72198576e-10 1.89692948e-10 1.93884016e-09 2.37590574e-10 7.69696833e-10 -2.17338402e-10] energy per atom = -13.677722383243633 =============================================== 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