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 15:14:17 -10.032947 1.7502 BFGS: 1 15:14:17 -9.908329 4.2787 BFGS: 2 15:14:17 -10.077695 0.4956 BFGS: 3 15:14:17 -10.087821 0.4860 BFGS: 4 15:14:17 -10.148122 0.5209 BFGS: 5 15:14:17 -10.200841 0.5180 BFGS: 6 15:14:17 -10.246955 0.4852 BFGS: 7 15:14:17 -10.287086 0.4420 BFGS: 8 15:14:17 -10.321820 0.3970 BFGS: 9 15:14:17 -10.351722 0.3538 BFGS: 10 15:14:17 -10.377322 0.3135 BFGS: 11 15:14:17 -10.399104 0.2765 BFGS: 12 15:14:17 -10.417509 0.2553 BFGS: 13 15:14:17 -10.432931 0.2370 BFGS: 14 15:14:17 -10.445725 0.2184 BFGS: 15 15:14:17 -10.456208 0.1994 BFGS: 16 15:14:17 -10.464663 0.1798 BFGS: 17 15:14:17 -10.471344 0.1596 BFGS: 18 15:14:17 -10.476476 0.1384 BFGS: 19 15:14:17 -10.480261 0.1159 BFGS: 20 15:14:17 -10.482879 0.0914 BFGS: 21 15:14:17 -10.484487 0.0639 BFGS: 22 15:14:17 -10.485227 0.0301 BFGS: 23 15:14:17 -10.485309 0.0046 BFGS: 24 15:14:17 -10.485311 0.0037 BFGS: 25 15:14:18 -10.485312 0.0036 BFGS: 26 15:14:18 -10.485316 0.0048 BFGS: 27 15:14:18 -10.485323 0.0091 BFGS: 28 15:14:18 -10.485342 0.0171 BFGS: 29 15:14:18 -10.485386 0.0304 BFGS: 30 15:14:18 -10.485469 0.0542 BFGS: 31 15:14:18 -10.485588 0.0766 BFGS: 32 15:14:18 -10.485757 0.0568 BFGS: 33 15:14:18 -10.485826 0.0181 BFGS: 34 15:14:18 -10.485831 0.0232 BFGS: 35 15:14:18 -10.485835 0.0036 BFGS: 36 15:14:18 -10.485836 0.0015 BFGS: 37 15:14:18 -10.485837 0.0018 BFGS: 38 15:14:18 -10.485837 0.0020 BFGS: 39 15:14:18 -10.485837 0.0033 BFGS: 40 15:14:18 -10.485838 0.0062 BFGS: 41 15:14:18 -10.485841 0.0108 BFGS: 42 15:14:18 -10.485847 0.0167 BFGS: 43 15:14:18 -10.485857 0.0232 BFGS: 44 15:14:18 -10.485873 0.0267 BFGS: 45 15:14:18 -10.485893 0.0150 BFGS: 46 15:14:18 -10.485897 0.0053 BFGS: 47 15:14:18 -10.485897 0.0011 BFGS: 48 15:14:18 -10.485898 0.0007 BFGS: 49 15:14:18 -10.485898 0.0008 BFGS: 50 15:14:18 -10.485898 0.0010 BFGS: 51 15:14:18 -10.485898 0.0018 BFGS: 52 15:14:18 -10.485899 0.0035 BFGS: 53 15:14:18 -10.485901 0.0071 BFGS: 54 15:14:18 -10.485906 0.0131 BFGS: 55 15:14:18 -10.485914 0.0170 BFGS: 56 15:14:18 -10.485925 0.0092 BFGS: 57 15:14:18 -10.485928 0.0212 BFGS: 58 15:14:18 -10.485928 0.0122 BFGS: 59 15:14:18 -10.485931 0.0037 BFGS: 60 15:14:18 -10.485932 0.0057 BFGS: 61 15:14:18 -10.485933 0.0082 BFGS: 62 15:14:18 -10.485933 0.0034 BFGS: 63 15:14:18 -10.485933 0.0009 BFGS: 64 15:14:18 -10.485934 0.0005 BFGS: 65 15:14:18 -10.485934 0.0005 BFGS: 66 15:14:18 -10.485934 0.0010 BFGS: 67 15:14:18 -10.485934 0.0016 BFGS: 68 15:14:18 -10.485934 0.0028 BFGS: 69 15:14:18 -10.485934 0.0028 BFGS: 70 15:14:18 -10.485935 0.0081 BFGS: 71 15:14:18 -10.485936 0.0025 BFGS: 72 15:14:18 -10.485937 0.0065 BFGS: 73 15:14:18 -10.485938 0.0075 BFGS: 74 15:14:18 -10.485937 0.0149 BFGS: 75 15:14:18 -10.485939 0.0047 BFGS: 76 15:14:18 -10.485940 0.0022 BFGS: 77 15:14:18 -10.485940 0.0012 BFGS: 78 15:14:18 -10.485940 0.0001 BFGS: 79 15:14:18 -10.485940 0.0002 BFGS: 80 15:14:18 -10.485940 0.0001 BFGS: 81 15:14:18 -10.485940 0.0000 BFGS: 82 15:14:18 -10.485940 0.0000 BFGS: 83 15:14:18 -10.485940 0.0000 BFGS: 84 15:14:18 -10.485940 0.0000 BFGS: 85 15:14:18 -10.485940 0.0000 Minimization converged after 85 steps. Maximum force component: 4.4798906852406113e-10 eV/Angstrom Maximum stress component: 7.866729628377042e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[8.97075633e-02 0.00000000e+00 1.34561345e-01] [9.10292437e-01 2.04209851e-33 8.65438655e-01] [5.89707563e-01 5.00000000e-01 1.34561345e-01] [4.10292437e-01 5.00000000e-01 8.65438655e-01]] cellpar = Cell([[7.838969858041407, -7.772331569322036e-18, -0.17376083691269895], [-5.233695440984279e-18, 4.52694308993702, 9.405334343868586e-18], [-5.122904376997924, 1.4689111136833864e-17, 4.76594460546364]]) forces = [[ 1.89164579e-11 9.07455645e-28 4.47989069e-10] [-1.89164579e-11 -9.07455645e-28 -4.47989069e-10] [ 1.89164579e-11 9.07455645e-28 4.47989069e-10] [-1.89164579e-11 -9.07455645e-28 -4.47989069e-10]] stress = [ 2.10664558e-12 -1.36969647e-13 -7.86672963e-12 3.16897271e-29 -2.57119837e-13 2.53089941e-30] energy per atom = -2.512832616964176 =============================================== ==== 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 15:14:19 -7.057303 2.6502 BFGS: 1 15:14:19 -7.096192 4.0526 BFGS: 2 15:14:19 -7.409295 1.7686 BFGS: 3 15:14:19 -7.674229 1.6921 BFGS: 4 15:14:19 -7.906372 1.8201 BFGS: 5 15:14:19 -8.116185 1.9484 BFGS: 6 15:14:19 -8.314550 1.9953 BFGS: 7 15:14:19 -8.508006 2.0269 BFGS: 8 15:14:19 -8.684791 1.9864 BFGS: 9 15:14:19 -8.848258 1.9040 BFGS: 10 15:14:19 -8.999051 1.7966 BFGS: 11 15:14:19 -9.137669 1.6760 BFGS: 12 15:14:19 -9.264656 1.5505 BFGS: 13 15:14:20 -9.380646 1.4339 BFGS: 14 15:14:20 -9.486349 1.3300 BFGS: 15 15:14:20 -9.582517 1.2256 BFGS: 16 15:14:20 -9.669907 1.1247 BFGS: 17 15:14:20 -9.749254 1.0295 BFGS: 18 15:14:20 -9.821253 0.9409 BFGS: 19 15:14:20 -9.886548 0.8591 BFGS: 20 15:14:20 -9.945732 0.7838 BFGS: 21 15:14:20 -9.999346 0.7146 BFGS: 22 15:14:20 -10.047884 0.6508 BFGS: 23 15:14:20 -10.091793 0.5918 BFGS: 24 15:14:20 -10.131482 0.5372 BFGS: 25 15:14:20 -10.167323 0.4864 BFGS: 26 15:14:20 -10.199653 0.4391 BFGS: 27 15:14:20 -10.228782 0.3949 BFGS: 28 15:14:20 -10.254991 0.3537 BFGS: 29 15:14:20 -10.278537 0.3152 BFGS: 30 15:14:20 -10.299655 0.2793 BFGS: 31 15:14:20 -10.318561 0.2458 BFGS: 32 15:14:20 -10.335450 0.2147 BFGS: 33 15:14:20 -10.350503 0.1876 BFGS: 34 15:14:20 -10.363885 0.1654 BFGS: 35 15:14:20 -10.375745 0.1451 BFGS: 36 15:14:20 -10.386223 0.1266 BFGS: 37 15:14:20 -10.395443 0.1098 BFGS: 38 15:14:20 -10.403523 0.0946 BFGS: 39 15:14:20 -10.410567 0.0808 BFGS: 40 15:14:20 -10.416674 0.0684 BFGS: 41 15:14:20 -10.421930 0.0573 BFGS: 42 15:14:20 -10.426418 0.0474 BFGS: 43 15:14:20 -10.430213 0.0386 BFGS: 44 15:14:20 -10.433381 0.0317 BFGS: 45 15:14:20 -10.435986 0.0271 BFGS: 46 15:14:20 -10.438084 0.0229 BFGS: 47 15:14:20 -10.439727 0.0210 BFGS: 48 15:14:20 -10.440964 0.0231 BFGS: 49 15:14:20 -10.441839 0.0234 BFGS: 50 15:14:20 -10.442390 0.0213 BFGS: 51 15:14:20 -10.442657 0.0156 BFGS: 52 15:14:20 -10.442697 0.0153 BFGS: 53 15:14:20 -10.442704 0.0154 BFGS: 54 15:14:20 -10.442730 0.0155 BFGS: 55 15:14:20 -10.442784 0.0264 BFGS: 56 15:14:20 -10.442933 0.0161 BFGS: 57 15:14:20 -10.443354 0.0782 BFGS: 58 15:14:20 -10.444107 0.1594 BFGS: 59 15:14:20 -10.445005 0.2129 BFGS: 60 15:14:20 -10.445907 0.2302 BFGS: 61 15:14:20 -10.446825 0.2329 BFGS: 62 15:14:20 -10.447748 0.2306 BFGS: 63 15:14:20 -10.448666 0.2259 BFGS: 64 15:14:20 -10.449573 0.2197 BFGS: 65 15:14:20 -10.450460 0.2125 BFGS: 66 15:14:20 -10.451321 0.2045 BFGS: 67 15:14:20 -10.452150 0.1956 BFGS: 68 15:14:20 -10.452938 0.1859 BFGS: 69 15:14:20 -10.453680 0.1752 BFGS: 70 15:14:20 -10.454367 0.1634 BFGS: 71 15:14:20 -10.454993 0.1504 BFGS: 72 15:14:20 -10.455550 0.1361 BFGS: 73 15:14:20 -10.456031 0.1203 BFGS: 74 15:14:20 -10.456429 0.1030 BFGS: 75 15:14:20 -10.456738 0.0843 BFGS: 76 15:14:20 -10.456956 0.0640 BFGS: 77 15:14:20 -10.457088 0.0427 BFGS: 78 15:14:20 -10.457157 0.0293 BFGS: 79 15:14:20 -10.457256 0.0187 BFGS: 80 15:14:20 -10.457392 0.0159 BFGS: 81 15:14:20 -10.457470 0.0250 BFGS: 82 15:14:20 -10.457516 0.0163 BFGS: 83 15:14:20 -10.457591 0.0569 BFGS: 84 15:14:20 -10.457741 0.0150 BFGS: 85 15:14:20 -10.458284 0.0835 BFGS: 86 15:14:20 -10.459377 0.1671 BFGS: 87 15:14:20 -10.460490 0.1847 BFGS: 88 15:14:20 -10.461648 0.2009 BFGS: 89 15:14:20 -10.462845 0.2057 BFGS: 90 15:14:20 -10.464127 0.2177 BFGS: 91 15:14:20 -10.465399 0.2039 BFGS: 92 15:14:20 -10.466839 0.2424 BFGS: 93 15:14:20 -10.468083 0.1926 BFGS: 94 15:14:20 -10.469485 0.2031 BFGS: 95 15:14:20 -10.470801 0.1808 BFGS: 96 15:14:20 -10.472117 0.1825 BFGS: 97 15:14:20 -10.473254 0.1521 BFGS: 98 15:14:20 -10.474110 0.1814 BFGS: 99 15:14:20 -10.474668 0.0718 BFGS: 100 15:14:20 -10.474898 0.2409 BFGS: 101 15:14:20 -10.475107 0.1126 BFGS: 102 15:14:20 -10.475462 0.0198 BFGS: 103 15:14:20 -10.476392 0.0628 BFGS: 104 15:14:20 -10.476900 0.1100 BFGS: 105 15:14:20 -10.477100 0.0827 BFGS: 106 15:14:20 -10.477251 0.0520 BFGS: 107 15:14:20 -10.477449 0.0857 BFGS: 108 15:14:20 -10.477642 0.0057 BFGS: 109 15:14:20 -10.477754 0.0732 BFGS: 110 15:14:20 -10.477810 0.0315 BFGS: 111 15:14:21 -10.477836 0.0288 BFGS: 112 15:14:21 -10.477897 0.0139 BFGS: 113 15:14:21 -10.477941 0.0330 BFGS: 114 15:14:21 -10.477931 0.0720 BFGS: 115 15:14:21 -10.477966 0.0169 BFGS: 116 15:14:21 -10.477972 0.0048 BFGS: 117 15:14:21 -10.477976 0.0049 BFGS: 118 15:14:21 -10.477985 0.0247 BFGS: 119 15:14:21 -10.477991 0.0052 BFGS: 120 15:14:21 -10.477995 0.0064 BFGS: 121 15:14:21 -10.477998 0.0343 BFGS: 122 15:14:21 -10.478008 0.0149 BFGS: 123 15:14:21 -10.478014 0.0122 BFGS: 124 15:14:21 -10.478019 0.0329 BFGS: 125 15:14:21 -10.478029 0.0087 BFGS: 126 15:14:21 -10.478040 0.0114 BFGS: 127 15:14:21 -10.478060 0.0279 BFGS: 128 15:14:21 -10.478086 0.0172 BFGS: 129 15:14:21 -10.478140 0.0209 BFGS: 130 15:14:21 -10.478190 0.0887 BFGS: 131 15:14:21 -10.478277 0.0340 BFGS: 132 15:14:21 -10.478281 0.0685 BFGS: 133 15:14:21 -10.478306 0.0046 BFGS: 134 15:14:21 -10.478315 0.0055 BFGS: 135 15:14:21 -10.478341 0.0539 BFGS: 136 15:14:21 -10.478365 0.0134 BFGS: 137 15:14:21 -10.478393 0.0147 BFGS: 138 15:14:21 -10.478432 0.0227 BFGS: 139 15:14:21 -10.478443 0.0048 BFGS: 140 15:14:21 -10.478447 0.0276 BFGS: 141 15:14:21 -10.478449 0.0285 BFGS: 142 15:14:21 -10.478470 0.0362 BFGS: 143 15:14:21 -10.478493 0.0448 BFGS: 144 15:14:21 -10.478566 0.0686 BFGS: 145 15:14:21 -10.478662 0.0926 BFGS: 146 15:14:21 -10.478791 0.1175 BFGS: 147 15:14:21 -10.478951 0.1441 BFGS: 148 15:14:21 -10.479125 0.1709 BFGS: 149 15:14:21 -10.479297 0.1962 BFGS: 150 15:14:21 -10.479461 0.2215 BFGS: 151 15:14:21 -10.479616 0.2459 BFGS: 152 15:14:22 -10.479766 0.2679 BFGS: 153 15:14:22 -10.479914 0.2857 BFGS: 154 15:14:22 -10.480060 0.2992 BFGS: 155 15:14:22 -10.480206 0.3079 BFGS: 156 15:14:22 -10.480348 0.3119 BFGS: 157 15:14:22 -10.480485 0.3105 BFGS: 158 15:14:22 -10.480606 0.3039 BFGS: 159 15:14:22 -10.480702 0.2927 BFGS: 160 15:14:22 -10.480768 0.2775 BFGS: 161 15:14:22 -10.480810 0.2610 BFGS: 162 15:14:22 -10.480859 0.2448 BFGS: 163 15:14:22 -10.481081 0.1703 BFGS: 164 15:14:22 -10.481406 0.1045 BFGS: 165 15:14:22 -10.481764 0.1106 BFGS: 166 15:14:22 -10.482013 0.0881 BFGS: 167 15:14:22 -10.482201 0.0763 BFGS: 168 15:14:22 -10.482324 0.0641 BFGS: 169 15:14:22 -10.482390 0.0569 BFGS: 170 15:14:22 -10.482409 0.0650 BFGS: 171 15:14:22 -10.482411 0.0721 BFGS: 172 15:14:22 -10.482411 0.0741 BFGS: 173 15:14:22 -10.482413 0.0787 BFGS: 174 15:14:22 -10.482417 0.0840 BFGS: 175 15:14:22 -10.482425 0.0899 BFGS: 176 15:14:22 -10.482439 0.0936 BFGS: 177 15:14:22 -10.482465 0.0927 BFGS: 178 15:14:22 -10.482508 0.0857 BFGS: 179 15:14:22 -10.482572 0.0696 BFGS: 180 15:14:23 -10.482649 0.0459 BFGS: 181 15:14:23 -10.482723 0.0151 BFGS: 182 15:14:23 -10.482755 0.0020 BFGS: 183 15:14:23 -10.482758 0.0015 BFGS: 184 15:14:23 -10.482759 0.0141 BFGS: 185 15:14:23 -10.482759 0.0099 BFGS: 186 15:14:23 -10.482759 0.0097 BFGS: 187 15:14:23 -10.482759 0.0098 BFGS: 188 15:14:23 -10.482759 0.0099 BFGS: 189 15:14:23 -10.482759 0.0100 BFGS: 190 15:14:23 -10.482759 0.0100 BFGS: 191 15:14:23 -10.482759 0.0102 BFGS: 192 15:14:23 -10.482759 0.0103 BFGS: 193 15:14:23 -10.482759 0.0106 BFGS: 194 15:14:23 -10.482759 0.0109 BFGS: 195 15:14:23 -10.482759 0.0116 BFGS: 196 15:14:23 -10.482759 0.0126 BFGS: 197 15:14:23 -10.482760 0.0142 BFGS: 198 15:14:23 -10.482761 0.0168 BFGS: 199 15:14:23 -10.482763 0.0206 BFGS: 200 15:14:23 -10.482766 0.0247 BFGS: 201 15:14:23 -10.482772 0.0256 BFGS: 202 15:14:23 -10.482779 0.0141 BFGS: 203 15:14:23 -10.482782 0.0234 BFGS: 204 15:14:23 -10.482784 0.0064 BFGS: 205 15:14:23 -10.482785 0.0114 BFGS: 206 15:14:23 -10.482785 0.0140 BFGS: 207 15:14:23 -10.482785 0.0087 BFGS: 208 15:14:23 -10.482785 0.0088 BFGS: 209 15:14:23 -10.482785 0.0088 BFGS: 210 15:14:23 -10.482785 0.0082 BFGS: 211 15:14:23 -10.482785 0.0082 BFGS: 212 15:14:23 -10.482785 0.0082 BFGS: 213 15:14:23 -10.482785 0.0081 BFGS: 214 15:14:23 -10.482785 0.0081 BFGS: 215 15:14:23 -10.482785 0.0079 BFGS: 216 15:14:23 -10.482785 0.0077 BFGS: 217 15:14:23 -10.482786 0.0074 BFGS: 218 15:14:23 -10.482786 0.0069 BFGS: 219 15:14:23 -10.482786 0.0062 BFGS: 220 15:14:23 -10.482786 0.0054 BFGS: 221 15:14:23 -10.482786 0.0049 BFGS: 222 15:14:23 -10.482788 0.0044 BFGS: 223 15:14:23 -10.482791 0.0035 BFGS: 224 15:14:23 -10.482795 0.0062 BFGS: 225 15:14:23 -10.482800 0.0016 BFGS: 226 15:14:23 -10.482802 0.0204 BFGS: 227 15:14:23 -10.482813 0.0161 BFGS: 228 15:14:23 -10.482830 0.0181 BFGS: 229 15:14:23 -10.482844 0.0015 BFGS: 230 15:14:23 -10.482850 0.0295 BFGS: 231 15:14:23 -10.482857 0.0198 BFGS: 232 15:14:23 -10.482896 0.0298 BFGS: 233 15:14:23 -10.482930 0.0367 BFGS: 234 15:14:23 -10.482967 0.0033 BFGS: 235 15:14:23 -10.482979 0.0768 BFGS: 236 15:14:23 -10.483012 0.0056 BFGS: 237 15:14:23 -10.483033 0.0140 BFGS: 238 15:14:23 -10.483044 0.0343 BFGS: 239 15:14:23 -10.483054 0.0322 BFGS: 240 15:14:23 -10.483066 0.0151 BFGS: 241 15:14:23 -10.483073 0.0305 BFGS: 242 15:14:23 -10.483083 0.0289 BFGS: 243 15:14:23 -10.483091 0.0061 BFGS: 244 15:14:23 -10.483095 0.0215 BFGS: 245 15:14:23 -10.483099 0.0211 BFGS: 246 15:14:23 -10.483106 0.0062 BFGS: 247 15:14:23 -10.483109 0.0190 BFGS: 248 15:14:23 -10.483112 0.0175 BFGS: 249 15:14:23 -10.483120 0.0028 BFGS: 250 15:14:23 -10.483123 0.0165 BFGS: 251 15:14:23 -10.483127 0.0206 BFGS: 252 15:14:23 -10.483137 0.0056 BFGS: 253 15:14:23 -10.483141 0.0192 BFGS: 254 15:14:23 -10.483148 0.0212 BFGS: 255 15:14:23 -10.483161 0.0010 BFGS: 256 15:14:23 -10.483165 0.0192 BFGS: 257 15:14:23 -10.483171 0.0207 BFGS: 258 15:14:23 -10.483182 0.0062 BFGS: 259 15:14:23 -10.483185 0.0265 BFGS: 260 15:14:23 -10.483189 0.0040 BFGS: 261 15:14:23 -10.483192 0.0048 BFGS: 262 15:14:23 -10.483189 0.0398 BFGS: 263 15:14:23 -10.483196 0.0005 BFGS: 264 15:14:23 -10.483198 0.0016 BFGS: 265 15:14:23 -10.483181 0.0581 BFGS: 266 15:14:23 -10.483199 0.0006 BFGS: 267 15:14:23 -10.483200 0.0003 BFGS: 268 15:14:23 -10.483184 0.0541 BFGS: 269 15:14:23 -10.483200 0.0012 BFGS: 270 15:14:23 -10.483201 0.0008 BFGS: 271 15:14:23 -10.483190 0.0444 BFGS: 272 15:14:23 -10.483201 0.0009 BFGS: 273 15:14:23 -10.483202 0.0003 BFGS: 274 15:14:23 -10.483200 0.0237 BFGS: 275 15:14:23 -10.483202 0.0003 BFGS: 276 15:14:23 -10.483203 0.0013 BFGS: 277 15:14:23 -10.483203 0.0082 BFGS: 278 15:14:24 -10.483203 0.0028 BFGS: 279 15:14:24 -10.483203 0.0028 BFGS: 280 15:14:24 -10.483203 0.0024 BFGS: 281 15:14:24 -10.483203 0.0009 BFGS: 282 15:14:24 -10.483203 0.0002 BFGS: 283 15:14:24 -10.483203 0.0000 BFGS: 284 15:14:24 -10.483203 0.0000 BFGS: 285 15:14:24 -10.483203 0.0000 BFGS: 286 15:14:24 -10.483203 0.0000 Minimization converged after 286 steps. Maximum force component: 1.7364512519945483e-09 eV/Angstrom Maximum stress component: 2.363360495297461e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.11012453e-09 0.00000000e+00 8.85539617e-01] [9.99999999e-01 9.96378604e-32 1.14460383e-01] [5.00000001e-01 5.00000000e-01 8.85539617e-01] [4.99999999e-01 5.00000000e-01 1.14460383e-01]] cellpar = Cell([[7.063864365019547, 1.05668599741736e-18, 0.6079105516109562], [1.2225497963497481e-17, 6.742059312151972, 2.3970117859330997e-17], [-4.49991188580202, 1.4328809083751372e-17, 3.1063158689044292]]) forces = [[-1.73645125e-09 3.37972213e-27 6.98104732e-10] [ 1.73645125e-09 -3.37972213e-27 -6.98104732e-10] [-1.73645125e-09 3.37972213e-27 6.98104732e-10] [ 1.73645125e-09 -3.37972213e-27 -6.98104732e-10]] stress = [ 1.97073262e-11 1.10877308e-13 2.36336050e-11 3.59025786e-29 -1.89005103e-11 -3.68076604e-29] 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.