element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 15:28:33 -10.032947 1.750154 BFGS: 1 15:28:33 -9.908329 4.278654 BFGS: 2 15:28:33 -10.077695 0.495560 BFGS: 3 15:28:33 -10.087821 0.486000 BFGS: 4 15:28:33 -10.148122 0.520856 BFGS: 5 15:28:33 -10.200841 0.517991 BFGS: 6 15:28:33 -10.246955 0.485187 BFGS: 7 15:28:33 -10.287086 0.442032 BFGS: 8 15:28:33 -10.321820 0.397049 BFGS: 9 15:28:33 -10.351722 0.353769 BFGS: 10 15:28:33 -10.377322 0.313473 BFGS: 11 15:28:33 -10.399104 0.276458 BFGS: 12 15:28:33 -10.417509 0.255256 BFGS: 13 15:28:33 -10.432931 0.237046 BFGS: 14 15:28:33 -10.445725 0.218445 BFGS: 15 15:28:33 -10.456208 0.199404 BFGS: 16 15:28:33 -10.464663 0.179825 BFGS: 17 15:28:33 -10.471344 0.159554 BFGS: 18 15:28:33 -10.476476 0.138356 BFGS: 19 15:28:33 -10.480261 0.115860 BFGS: 20 15:28:33 -10.482879 0.091438 BFGS: 21 15:28:33 -10.484487 0.063870 BFGS: 22 15:28:33 -10.485227 0.030085 BFGS: 23 15:28:33 -10.485309 0.004621 BFGS: 24 15:28:33 -10.485311 0.003675 BFGS: 25 15:28:33 -10.485312 0.003607 BFGS: 26 15:28:33 -10.485316 0.004780 BFGS: 27 15:28:33 -10.485323 0.009111 BFGS: 28 15:28:33 -10.485342 0.017125 BFGS: 29 15:28:33 -10.485386 0.030370 BFGS: 30 15:28:33 -10.485469 0.054153 BFGS: 31 15:28:33 -10.485588 0.076570 BFGS: 32 15:28:33 -10.485757 0.056754 BFGS: 33 15:28:33 -10.485826 0.018069 BFGS: 34 15:28:33 -10.485831 0.023184 BFGS: 35 15:28:33 -10.485835 0.003573 BFGS: 36 15:28:33 -10.485836 0.001488 BFGS: 37 15:28:33 -10.485837 0.001781 BFGS: 38 15:28:33 -10.485837 0.002011 BFGS: 39 15:28:33 -10.485837 0.003283 BFGS: 40 15:28:33 -10.485838 0.006157 BFGS: 41 15:28:33 -10.485841 0.010829 BFGS: 42 15:28:33 -10.485847 0.016677 BFGS: 43 15:28:33 -10.485857 0.023247 BFGS: 44 15:28:33 -10.485873 0.026662 BFGS: 45 15:28:33 -10.485893 0.015048 BFGS: 46 15:28:33 -10.485897 0.005254 BFGS: 47 15:28:33 -10.485897 0.001062 BFGS: 48 15:28:33 -10.485898 0.000656 BFGS: 49 15:28:33 -10.485898 0.000782 BFGS: 50 15:28:33 -10.485898 0.000961 BFGS: 51 15:28:33 -10.485898 0.001841 BFGS: 52 15:28:33 -10.485899 0.003545 BFGS: 53 15:28:33 -10.485901 0.007071 BFGS: 54 15:28:33 -10.485906 0.013126 BFGS: 55 15:28:33 -10.485914 0.016952 BFGS: 56 15:28:33 -10.485925 0.009234 BFGS: 57 15:28:33 -10.485928 0.021238 BFGS: 58 15:28:33 -10.485928 0.012229 BFGS: 59 15:28:33 -10.485931 0.003655 BFGS: 60 15:28:33 -10.485932 0.005728 BFGS: 61 15:28:33 -10.485933 0.008189 BFGS: 62 15:28:33 -10.485933 0.003449 BFGS: 63 15:28:33 -10.485933 0.000884 BFGS: 64 15:28:33 -10.485934 0.000496 BFGS: 65 15:28:33 -10.485934 0.000498 BFGS: 66 15:28:33 -10.485934 0.001010 BFGS: 67 15:28:33 -10.485934 0.001598 BFGS: 68 15:28:33 -10.485934 0.002848 BFGS: 69 15:28:33 -10.485934 0.002793 BFGS: 70 15:28:33 -10.485935 0.008075 BFGS: 71 15:28:33 -10.485936 0.002497 BFGS: 72 15:28:33 -10.485937 0.006464 BFGS: 73 15:28:33 -10.485938 0.007508 BFGS: 74 15:28:33 -10.485937 0.014938 BFGS: 75 15:28:33 -10.485939 0.004727 BFGS: 76 15:28:33 -10.485940 0.002151 BFGS: 77 15:28:34 -10.485940 0.001201 BFGS: 78 15:28:34 -10.485940 0.000100 BFGS: 79 15:28:34 -10.485940 0.000151 BFGS: 80 15:28:34 -10.485940 0.000107 BFGS: 81 15:28:34 -10.485940 0.000033 BFGS: 82 15:28:34 -10.485940 0.000002 BFGS: 83 15:28:34 -10.485940 0.000000 BFGS: 84 15:28:34 -10.485940 0.000000 BFGS: 85 15:28:34 -10.485940 0.000000 Minimization converged after 85 steps. Maximum force component: 4.484152028954618e-10 eV/Angstrom Maximum stress component: 7.873211560566153e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[8.97075633e-02 1.02104925e-33 1.34561345e-01] [9.10292437e-01 0.00000000e+00 8.65438655e-01] [5.89707563e-01 5.00000000e-01 1.34561345e-01] [4.10292437e-01 5.00000000e-01 8.65438655e-01]] cellpar = Cell([[7.838969858041359, -4.834959346257476e-18, -0.17376083691306396], [-3.8281918959085196e-18, 4.526943089937042, 2.422211802356197e-17], [-5.122904376998081, 2.7179693828339048e-17, 4.765944605463878]]) forces = [[ 1.89311986e-11 2.30562686e-27 4.48415203e-10] [-1.89311986e-11 -2.30562686e-27 -4.48415203e-10] [ 1.89311986e-11 2.30562686e-27 4.48415203e-10] [-1.89311986e-11 -2.30562686e-27 -4.48415203e-10]] stress = [ 2.10662939e-12 -1.36969196e-13 -7.87321156e-12 -1.47261890e-27 -2.57328144e-13 -4.73044152e-29] energy per atom = -2.5128326169641704 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 15:28:35 -7.057303 2.650238 BFGS: 1 15:28:35 -7.096192 4.052623 BFGS: 2 15:28:35 -7.409295 1.768643 BFGS: 3 15:28:35 -7.674229 1.692121 BFGS: 4 15:28:35 -7.906372 1.820084 BFGS: 5 15:28:35 -8.116185 1.948448 BFGS: 6 15:28:35 -8.314550 1.995313 BFGS: 7 15:28:35 -8.508006 2.026911 BFGS: 8 15:28:35 -8.684791 1.986403 BFGS: 9 15:28:35 -8.848258 1.904036 BFGS: 10 15:28:35 -8.999051 1.796628 BFGS: 11 15:28:35 -9.137669 1.675996 BFGS: 12 15:28:35 -9.264656 1.550481 BFGS: 13 15:28:35 -9.380646 1.433922 BFGS: 14 15:28:35 -9.486349 1.329957 BFGS: 15 15:28:35 -9.582517 1.225558 BFGS: 16 15:28:35 -9.669907 1.124668 BFGS: 17 15:28:35 -9.749254 1.029454 BFGS: 18 15:28:35 -9.821253 0.940867 BFGS: 19 15:28:35 -9.886548 0.859084 BFGS: 20 15:28:35 -9.945732 0.783824 BFGS: 21 15:28:35 -9.999346 0.714583 BFGS: 22 15:28:35 -10.047884 0.650770 BFGS: 23 15:28:35 -10.091793 0.591804 BFGS: 24 15:28:35 -10.131482 0.537154 BFGS: 25 15:28:35 -10.167323 0.486363 BFGS: 26 15:28:35 -10.199653 0.439052 BFGS: 27 15:28:35 -10.228782 0.394912 BFGS: 28 15:28:35 -10.254991 0.353696 BFGS: 29 15:28:35 -10.278537 0.315211 BFGS: 30 15:28:35 -10.299655 0.279300 BFGS: 31 15:28:35 -10.318561 0.245839 BFGS: 32 15:28:35 -10.335450 0.214725 BFGS: 33 15:28:35 -10.350503 0.187620 BFGS: 34 15:28:36 -10.363885 0.165384 BFGS: 35 15:28:36 -10.375745 0.145088 BFGS: 36 15:28:36 -10.386223 0.126603 BFGS: 37 15:28:36 -10.395443 0.109807 BFGS: 38 15:28:36 -10.403523 0.094585 BFGS: 39 15:28:36 -10.410567 0.080833 BFGS: 40 15:28:36 -10.416674 0.068449 BFGS: 41 15:28:36 -10.421930 0.057341 BFGS: 42 15:28:36 -10.426418 0.047423 BFGS: 43 15:28:36 -10.430213 0.038615 BFGS: 44 15:28:36 -10.433381 0.031683 BFGS: 45 15:28:36 -10.435986 0.027096 BFGS: 46 15:28:36 -10.438084 0.022931 BFGS: 47 15:28:36 -10.439727 0.020966 BFGS: 48 15:28:36 -10.440964 0.023106 BFGS: 49 15:28:36 -10.441839 0.023403 BFGS: 50 15:28:36 -10.442390 0.021337 BFGS: 51 15:28:36 -10.442657 0.015649 BFGS: 52 15:28:36 -10.442697 0.015321 BFGS: 53 15:28:36 -10.442704 0.015368 BFGS: 54 15:28:36 -10.442730 0.015484 BFGS: 55 15:28:36 -10.442784 0.026424 BFGS: 56 15:28:36 -10.442933 0.016084 BFGS: 57 15:28:36 -10.443354 0.078200 BFGS: 58 15:28:36 -10.444107 0.159405 BFGS: 59 15:28:36 -10.445005 0.212870 BFGS: 60 15:28:36 -10.445907 0.230237 BFGS: 61 15:28:36 -10.446825 0.232924 BFGS: 62 15:28:36 -10.447748 0.230625 BFGS: 63 15:28:36 -10.448666 0.225871 BFGS: 64 15:28:36 -10.449573 0.219665 BFGS: 65 15:28:36 -10.450460 0.212479 BFGS: 66 15:28:36 -10.451321 0.204472 BFGS: 67 15:28:36 -10.452150 0.195646 BFGS: 68 15:28:36 -10.452938 0.185932 BFGS: 69 15:28:36 -10.453680 0.175229 BFGS: 70 15:28:36 -10.454367 0.163424 BFGS: 71 15:28:36 -10.454993 0.150403 BFGS: 72 15:28:36 -10.455550 0.136059 BFGS: 73 15:28:36 -10.456031 0.120295 BFGS: 74 15:28:36 -10.456429 0.103039 BFGS: 75 15:28:36 -10.456738 0.084260 BFGS: 76 15:28:36 -10.456956 0.064021 BFGS: 77 15:28:36 -10.457088 0.042657 BFGS: 78 15:28:36 -10.457157 0.029254 BFGS: 79 15:28:36 -10.457256 0.018742 BFGS: 80 15:28:36 -10.457392 0.015884 BFGS: 81 15:28:36 -10.457470 0.025014 BFGS: 82 15:28:36 -10.457516 0.016307 BFGS: 83 15:28:36 -10.457591 0.056867 BFGS: 84 15:28:36 -10.457741 0.015045 BFGS: 85 15:28:36 -10.458284 0.083478 BFGS: 86 15:28:36 -10.459377 0.167134 BFGS: 87 15:28:36 -10.460490 0.184700 BFGS: 88 15:28:36 -10.461648 0.200856 BFGS: 89 15:28:36 -10.462845 0.205706 BFGS: 90 15:28:36 -10.464127 0.217672 BFGS: 91 15:28:36 -10.465399 0.203910 BFGS: 92 15:28:36 -10.466839 0.242416 BFGS: 93 15:28:36 -10.468083 0.192554 BFGS: 94 15:28:36 -10.469485 0.203066 BFGS: 95 15:28:36 -10.470801 0.180826 BFGS: 96 15:28:36 -10.472117 0.182515 BFGS: 97 15:28:36 -10.473254 0.152125 BFGS: 98 15:28:36 -10.474110 0.181447 BFGS: 99 15:28:36 -10.474668 0.071773 BFGS: 100 15:28:36 -10.474898 0.240860 BFGS: 101 15:28:36 -10.475107 0.112641 BFGS: 102 15:28:36 -10.475462 0.019843 BFGS: 103 15:28:36 -10.476392 0.062817 BFGS: 104 15:28:36 -10.476900 0.109951 BFGS: 105 15:28:36 -10.477100 0.082662 BFGS: 106 15:28:36 -10.477251 0.052045 BFGS: 107 15:28:36 -10.477449 0.085747 BFGS: 108 15:28:36 -10.477642 0.005666 BFGS: 109 15:28:36 -10.477754 0.073155 BFGS: 110 15:28:36 -10.477810 0.031541 BFGS: 111 15:28:36 -10.477836 0.028811 BFGS: 112 15:28:36 -10.477897 0.013856 BFGS: 113 15:28:36 -10.477941 0.032953 BFGS: 114 15:28:36 -10.477931 0.072042 BFGS: 115 15:28:36 -10.477966 0.016872 BFGS: 116 15:28:36 -10.477972 0.004777 BFGS: 117 15:28:36 -10.477976 0.004901 BFGS: 118 15:28:36 -10.477985 0.024692 BFGS: 119 15:28:36 -10.477991 0.005173 BFGS: 120 15:28:36 -10.477995 0.006396 BFGS: 121 15:28:36 -10.477998 0.034257 BFGS: 122 15:28:36 -10.478008 0.014897 BFGS: 123 15:28:36 -10.478014 0.012156 BFGS: 124 15:28:36 -10.478019 0.032884 BFGS: 125 15:28:36 -10.478029 0.008729 BFGS: 126 15:28:36 -10.478040 0.011399 BFGS: 127 15:28:36 -10.478060 0.027896 BFGS: 128 15:28:36 -10.478086 0.017208 BFGS: 129 15:28:36 -10.478140 0.020885 BFGS: 130 15:28:36 -10.478190 0.088572 BFGS: 131 15:28:36 -10.478277 0.033906 BFGS: 132 15:28:36 -10.478281 0.068542 BFGS: 133 15:28:36 -10.478306 0.004626 BFGS: 134 15:28:36 -10.478315 0.005459 BFGS: 135 15:28:36 -10.478341 0.054105 BFGS: 136 15:28:36 -10.478365 0.013122 BFGS: 137 15:28:36 -10.478393 0.014536 BFGS: 138 15:28:36 -10.478432 0.022450 BFGS: 139 15:28:36 -10.478442 0.004917 BFGS: 140 15:28:36 -10.478446 0.027548 BFGS: 141 15:28:36 -10.478449 0.028513 BFGS: 142 15:28:36 -10.478470 0.036978 BFGS: 143 15:28:36 -10.478493 0.045755 BFGS: 144 15:28:36 -10.478566 0.069696 BFGS: 145 15:28:36 -10.478662 0.093900 BFGS: 146 15:28:36 -10.478791 0.119058 BFGS: 147 15:28:37 -10.478952 0.145905 BFGS: 148 15:28:37 -10.479125 0.172913 BFGS: 149 15:28:37 -10.479297 0.198274 BFGS: 150 15:28:37 -10.479460 0.223617 BFGS: 151 15:28:37 -10.479616 0.248083 BFGS: 152 15:28:37 -10.479766 0.269980 BFGS: 153 15:28:37 -10.479914 0.287838 BFGS: 154 15:28:37 -10.480061 0.301281 BFGS: 155 15:28:37 -10.480207 0.310108 BFGS: 156 15:28:37 -10.480349 0.314054 BFGS: 157 15:28:37 -10.480486 0.312759 BFGS: 158 15:28:37 -10.480606 0.306195 BFGS: 159 15:28:37 -10.480701 0.294992 BFGS: 160 15:28:37 -10.480766 0.279846 BFGS: 161 15:28:37 -10.480806 0.263549 BFGS: 162 15:28:37 -10.480853 0.247766 BFGS: 163 15:28:37 -10.481067 0.175797 BFGS: 164 15:28:37 -10.481394 0.106645 BFGS: 165 15:28:37 -10.481796 0.087125 BFGS: 166 15:28:37 -10.482043 0.065045 BFGS: 167 15:28:37 -10.482238 0.057571 BFGS: 168 15:28:37 -10.482372 0.051588 BFGS: 169 15:28:37 -10.482451 0.051026 BFGS: 170 15:28:37 -10.482478 0.061604 BFGS: 171 15:28:37 -10.482480 0.067565 BFGS: 172 15:28:37 -10.482480 0.068459 BFGS: 173 15:28:37 -10.482481 0.071181 BFGS: 174 15:28:37 -10.482484 0.074390 BFGS: 175 15:28:37 -10.482489 0.078450 BFGS: 176 15:28:37 -10.482499 0.081627 BFGS: 177 15:28:37 -10.482518 0.082330 BFGS: 178 15:28:37 -10.482551 0.077660 BFGS: 179 15:28:37 -10.482602 0.066222 BFGS: 180 15:28:37 -10.482664 0.046243 BFGS: 181 15:28:37 -10.482727 0.025190 BFGS: 182 15:28:37 -10.482756 0.001491 BFGS: 183 15:28:37 -10.482759 0.013111 BFGS: 184 15:28:37 -10.482759 0.009865 BFGS: 185 15:28:37 -10.482760 0.011025 BFGS: 186 15:28:37 -10.482760 0.011247 BFGS: 187 15:28:37 -10.482760 0.011302 BFGS: 188 15:28:37 -10.482760 0.011338 BFGS: 189 15:28:37 -10.482760 0.011361 BFGS: 190 15:28:37 -10.482760 0.011397 BFGS: 191 15:28:37 -10.482760 0.011447 BFGS: 192 15:28:37 -10.482760 0.011532 BFGS: 193 15:28:37 -10.482760 0.011665 BFGS: 194 15:28:37 -10.482760 0.011879 BFGS: 195 15:28:37 -10.482760 0.012220 BFGS: 196 15:28:37 -10.482760 0.012766 BFGS: 197 15:28:37 -10.482761 0.013680 BFGS: 198 15:28:37 -10.482762 0.015466 BFGS: 199 15:28:37 -10.482765 0.019152 BFGS: 200 15:28:37 -10.482769 0.022984 BFGS: 201 15:28:37 -10.482777 0.020837 BFGS: 202 15:28:37 -10.482782 0.007413 BFGS: 203 15:28:37 -10.482781 0.027690 BFGS: 204 15:28:37 -10.482783 0.010409 BFGS: 205 15:28:37 -10.482784 0.010806 BFGS: 206 15:28:37 -10.482784 0.015217 BFGS: 207 15:28:37 -10.482784 0.009894 BFGS: 208 15:28:37 -10.482784 0.009536 BFGS: 209 15:28:37 -10.482784 0.009476 BFGS: 210 15:28:37 -10.482784 0.009287 BFGS: 211 15:28:37 -10.482784 0.009269 BFGS: 212 15:28:37 -10.482784 0.009248 BFGS: 213 15:28:37 -10.482784 0.009244 BFGS: 214 15:28:37 -10.482784 0.009227 BFGS: 215 15:28:37 -10.482784 0.009206 BFGS: 216 15:28:37 -10.482784 0.009170 BFGS: 217 15:28:37 -10.482784 0.009113 BFGS: 218 15:28:37 -10.482784 0.009020 BFGS: 219 15:28:37 -10.482784 0.008872 BFGS: 220 15:28:37 -10.482784 0.008633 BFGS: 221 15:28:37 -10.482785 0.008261 BFGS: 222 15:28:37 -10.482785 0.007719 BFGS: 223 15:28:37 -10.482786 0.007145 BFGS: 224 15:28:37 -10.482788 0.007487 BFGS: 225 15:28:37 -10.482794 0.007913 BFGS: 226 15:28:37 -10.482806 0.013225 BFGS: 227 15:28:37 -10.482819 0.031063 BFGS: 228 15:28:37 -10.482818 0.045214 BFGS: 229 15:28:37 -10.482867 0.004405 BFGS: 230 15:28:37 -10.482908 0.005858 BFGS: 231 15:28:37 -10.482955 0.043465 BFGS: 232 15:28:37 -10.482974 0.023585 BFGS: 233 15:28:37 -10.482986 0.037823 BFGS: 234 15:28:37 -10.483000 0.029519 BFGS: 235 15:28:37 -10.483013 0.026806 BFGS: 236 15:28:37 -10.483026 0.014981 BFGS: 237 15:28:37 -10.483031 0.037854 BFGS: 238 15:28:37 -10.483047 0.021638 BFGS: 239 15:28:37 -10.483062 0.023561 BFGS: 240 15:28:37 -10.483088 0.003161 BFGS: 241 15:28:37 -10.483096 0.033898 BFGS: 242 15:28:37 -10.483113 0.025083 BFGS: 243 15:28:37 -10.483135 0.007168 BFGS: 244 15:28:37 -10.483115 0.081125 BFGS: 245 15:28:37 -10.483149 0.002027 BFGS: 246 15:28:37 -10.483157 0.003770 BFGS: 247 15:28:37 -10.482957 0.186480 BFGS: 248 15:28:37 -10.483160 0.000854 BFGS: 249 15:28:37 -10.483163 0.001230 BFGS: 250 15:28:38 -10.483135 0.089184 BFGS: 251 15:28:38 -10.483168 0.003329 BFGS: 252 15:28:38 -10.483172 0.000854 BFGS: 253 15:28:38 -10.483102 0.118205 BFGS: 254 15:28:38 -10.483175 0.000611 BFGS: 255 15:28:38 -10.483178 0.001393 BFGS: 256 15:28:38 -10.483127 0.102506 BFGS: 257 15:28:38 -10.483180 0.001647 BFGS: 258 15:28:38 -10.483182 0.003209 BFGS: 259 15:28:38 -10.483136 0.097426 BFGS: 260 15:28:38 -10.483185 0.003380 BFGS: 261 15:28:38 -10.483186 0.004633 BFGS: 262 15:28:38 -10.483164 0.073024 BFGS: 263 15:28:38 -10.483189 0.005068 BFGS: 264 15:28:38 -10.483190 0.006605 BFGS: 265 15:28:38 -10.483186 0.042839 BFGS: 266 15:28:38 -10.483193 0.008408 BFGS: 267 15:28:38 -10.483194 0.010139 BFGS: 268 15:28:38 -10.483195 0.023276 BFGS: 269 15:28:38 -10.483196 0.012669 BFGS: 270 15:28:38 -10.483197 0.008118 BFGS: 271 15:28:38 -10.483200 0.003360 BFGS: 272 15:28:38 -10.483201 0.013374 BFGS: 273 15:28:38 -10.483202 0.002324 BFGS: 274 15:28:38 -10.483203 0.001273 BFGS: 275 15:28:38 -10.483203 0.005363 BFGS: 276 15:28:38 -10.483203 0.000336 BFGS: 277 15:28:38 -10.483203 0.000195 BFGS: 278 15:28:38 -10.483203 0.000280 BFGS: 279 15:28:38 -10.483203 0.000005 BFGS: 280 15:28:38 -10.483203 0.000000 BFGS: 281 15:28:38 -10.483203 0.000000 BFGS: 282 15:28:38 -10.483203 0.000000 Minimization converged after 282 steps. Maximum force component: 4.466183383719703e-09 eV/Angstrom Maximum stress component: 5.7905441209075595e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[6.86108812e-10 4.11348965e-33 8.85539617e-01] [9.99999999e-01 0.00000000e+00 1.14460383e-01] [5.00000001e-01 5.00000000e-01 8.85539617e-01] [4.99999999e-01 5.00000000e-01 1.14460383e-01]] cellpar = Cell([[7.048004118960194, 6.144741969392387e-18, 0.770307367731583], [4.712284286375603e-17, 6.742059318978941, 1.2108370341270776e-16], [-4.570204573322222, 7.34182588163485e-17, 3.001938594931612]]) forces = [[ 4.46618338e-09 -7.31936408e-26 -2.99904407e-09] [-4.46618338e-09 7.31936408e-26 2.99904407e-09] [ 4.46618338e-09 -7.31936408e-26 -2.99904407e-09] [-4.46618338e-09 7.31936408e-26 2.99904407e-09]] stress = [-5.79054412e-11 4.68293933e-13 -2.48986693e-11 2.14143390e-27 3.82009927e-11 -3.28538422e-27] energy per atom = -2.512148491090796 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_oI4_71_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.