element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:29:04 29.239375 44.2184 BFGS: 1 15:29:04 18.882443 42.0819 BFGS: 2 15:29:04 11.284176 37.2065 BFGS: 3 15:29:04 7.250162 35.1140 BFGS: 4 15:29:04 4.290492 33.3444 BFGS: 5 15:29:04 1.890404 31.4903 BFGS: 6 15:29:04 -0.298579 29.7959 BFGS: 7 15:29:04 -2.255597 28.1841 BFGS: 8 15:29:04 -4.032688 26.6488 BFGS: 9 15:29:04 -5.657557 25.1872 BFGS: 10 15:29:04 -7.146942 23.7974 BFGS: 11 15:29:04 -8.513703 22.7872 BFGS: 12 15:29:04 -9.656460 21.5648 BFGS: 13 15:29:04 -10.743926 20.3879 BFGS: 14 15:29:04 -11.763763 19.3040 BFGS: 15 15:29:04 -12.698507 18.5690 BFGS: 16 15:29:04 -13.469249 17.2355 BFGS: 17 15:29:04 -14.303465 16.2574 BFGS: 18 15:29:04 -15.056453 15.3759 BFGS: 19 15:29:04 -15.725686 14.4788 BFGS: 20 15:29:04 -16.337790 13.6657 BFGS: 21 15:29:04 -16.887194 12.4571 BFGS: 22 15:29:04 -17.474798 11.7064 BFGS: 23 15:29:04 -17.979197 11.0142 BFGS: 24 15:29:04 -18.412867 10.3735 BFGS: 25 15:29:04 -18.787074 9.9656 BFGS: 26 15:29:04 -19.081867 9.4131 BFGS: 27 15:29:04 -19.337401 8.8978 BFGS: 28 15:29:04 -19.557060 8.4170 BFGS: 29 15:29:04 -19.744572 7.9679 BFGS: 30 15:29:04 -19.903117 7.5480 BFGS: 31 15:29:04 -20.035193 7.1551 BFGS: 32 15:29:04 -20.143612 6.7872 BFGS: 33 15:29:04 -20.230341 6.4424 BFGS: 34 15:29:04 -20.297567 6.1191 BFGS: 35 15:29:04 -20.347294 5.8755 BFGS: 36 15:29:04 -20.376382 5.5331 BFGS: 37 15:29:04 -20.396222 5.2650 BFGS: 38 15:29:04 -20.402794 5.0707 BFGS: 39 15:29:04 -20.393488 4.7774 BFGS: 40 15:29:04 -20.377922 4.5485 BFGS: 41 15:29:04 -20.352923 4.3378 BFGS: 42 15:29:04 -20.318931 4.1392 BFGS: 43 15:29:04 -20.277072 3.9519 BFGS: 44 15:29:04 -20.226970 3.4772 BFGS: 45 15:29:04 -20.187467 3.3118 BFGS: 46 15:29:04 -20.139507 3.1566 BFGS: 47 15:29:04 -20.084367 3.0107 BFGS: 48 15:29:04 -20.022736 2.8734 BFGS: 49 15:29:04 -19.955368 2.7441 BFGS: 50 15:29:04 -19.882930 2.6223 BFGS: 51 15:29:04 -19.806013 2.5073 BFGS: 52 15:29:04 -19.724795 2.3987 BFGS: 53 15:29:04 -19.640469 2.2961 BFGS: 54 15:29:04 -19.552798 2.1991 BFGS: 55 15:29:04 -19.462640 2.1072 BFGS: 56 15:29:04 -19.370311 2.0202 BFGS: 57 15:29:04 -19.275691 1.9378 BFGS: 58 15:29:04 -19.179631 1.8595 BFGS: 59 15:29:04 -19.082158 1.8513 BFGS: 60 15:29:04 -18.982135 1.7776 BFGS: 61 15:29:04 -18.881207 1.7075 BFGS: 62 15:29:04 -18.779665 1.6408 BFGS: 63 15:29:04 -18.677593 1.5773 BFGS: 64 15:29:04 -18.575118 1.5168 BFGS: 65 15:29:04 -18.472313 1.4591 BFGS: 66 15:29:04 -18.369394 1.4041 BFGS: 67 15:29:04 -18.266412 1.3516 BFGS: 68 15:29:04 -18.163452 1.3015 BFGS: 69 15:29:04 -18.060603 1.2536 BFGS: 70 15:29:04 -17.957927 1.2078 BFGS: 71 15:29:04 -17.855497 1.1641 BFGS: 72 15:29:04 -17.753379 1.1222 BFGS: 73 15:29:04 -17.651624 1.0822 BFGS: 74 15:29:04 -17.550276 1.0438 BFGS: 75 15:29:04 -17.449389 1.0071 BFGS: 76 15:29:04 -17.348995 0.9719 BFGS: 77 15:29:04 -17.248962 0.9380 BFGS: 78 15:29:04 -17.149659 0.9056 BFGS: 79 15:29:04 -17.050866 0.8745 BFGS: 80 15:29:04 -16.952769 0.8447 BFGS: 81 15:29:04 -16.855312 0.8160 BFGS: 82 15:29:04 -16.758519 0.7885 BFGS: 83 15:29:04 -16.662400 0.7620 BFGS: 84 15:29:04 -16.566978 0.7365 BFGS: 85 15:29:04 -16.472259 0.7120 BFGS: 86 15:29:04 -16.378256 0.6884 BFGS: 87 15:29:04 -16.284910 0.6657 BFGS: 88 15:29:04 -16.192362 0.6438 BFGS: 89 15:29:04 -16.100553 0.6227 BFGS: 90 15:29:04 -16.009490 0.6024 BFGS: 91 15:29:04 -15.919177 0.5827 BFGS: 92 15:29:04 -15.829617 0.5638 BFGS: 93 15:29:04 -15.740810 0.5456 BFGS: 94 15:29:04 -15.652760 0.5279 BFGS: 95 15:29:04 -15.565428 0.5107 BFGS: 96 15:29:04 -15.478221 0.4119 BFGS: 97 15:29:04 -15.392610 0.3974 BFGS: 98 15:29:04 -15.307723 0.3834 BFGS: 99 15:29:04 -15.223557 0.3699 BFGS: 100 15:29:04 -15.140002 0.3568 BFGS: 101 15:29:05 -15.057274 0.3441 BFGS: 102 15:29:05 -14.975265 0.3144 BFGS: 103 15:29:05 -14.893989 0.3027 BFGS: 104 15:29:05 -14.813421 0.2915 BFGS: 105 15:29:05 -14.733556 0.2806 BFGS: 106 15:29:05 -14.654270 0.2700 BFGS: 107 15:29:05 -14.575800 0.2598 BFGS: 108 15:29:05 -14.498027 0.2499 BFGS: 109 15:29:05 -14.422043 0.3209 BFGS: 110 15:29:05 -14.344441 0.2310 BFGS: 111 15:29:05 -14.268552 0.2220 BFGS: 112 15:29:05 -14.193334 0.2132 BFGS: 113 15:29:05 -14.118781 0.2047 BFGS: 114 15:29:05 -14.046093 0.2711 BFGS: 115 15:29:05 -13.971545 0.1884 BFGS: 116 15:29:05 -13.898742 0.1806 BFGS: 117 15:29:05 -13.826604 0.1909 BFGS: 118 15:29:05 -13.755091 0.1828 BFGS: 119 15:29:05 -13.684223 0.1750 BFGS: 120 15:29:05 -13.615362 0.2202 BFGS: 121 15:29:05 -13.544265 0.1600 BFGS: 122 15:29:05 -13.475143 0.1528 BFGS: 123 15:29:05 -13.406658 0.1460 BFGS: 124 15:29:05 -13.338804 0.1393 BFGS: 125 15:29:05 -13.271578 0.1328 BFGS: 126 15:29:05 -13.204973 0.1265 BFGS: 127 15:29:05 -13.138874 0.1204 BFGS: 128 15:29:05 -13.073484 0.1145 BFGS: 129 15:29:05 -13.008699 0.1088 BFGS: 130 15:29:05 -12.944517 0.1141 BFGS: 131 15:29:05 -12.880929 0.1194 BFGS: 132 15:29:05 -12.817932 0.1245 BFGS: 133 15:29:05 -12.755552 0.1292 BFGS: 134 15:29:05 -12.693823 0.1337 BFGS: 135 15:29:05 -12.632748 0.1379 BFGS: 136 15:29:05 -12.572318 0.1417 BFGS: 137 15:29:05 -12.512531 0.1453 BFGS: 138 15:29:05 -12.453382 0.1485 BFGS: 139 15:29:05 -12.394867 0.1515 BFGS: 140 15:29:05 -12.336983 0.1541 BFGS: 141 15:29:05 -12.279728 0.1564 BFGS: 142 15:29:05 -12.223099 0.1584 BFGS: 143 15:29:05 -12.167096 0.1600 BFGS: 144 15:29:05 -12.111718 0.1613 BFGS: 145 15:29:05 -12.056966 0.1621 BFGS: 146 15:29:05 -12.002842 0.1626 BFGS: 147 15:29:05 -11.949352 0.1626 BFGS: 148 15:29:05 -11.896504 0.1622 BFGS: 149 15:29:05 -11.844310 0.1612 BFGS: 150 15:29:05 -11.792790 0.1596 BFGS: 151 15:29:05 -11.741970 0.1573 BFGS: 152 15:29:05 -11.691894 0.1542 BFGS: 153 15:29:05 -11.642635 0.1499 BFGS: 154 15:29:05 -11.594313 0.1442 BFGS: 155 15:29:05 -11.547149 0.1361 BFGS: 156 15:29:05 -11.501552 0.1245 BFGS: 157 15:29:05 -11.458352 0.1061 BFGS: 158 15:29:05 -11.419916 0.0717 BFGS: 159 15:29:05 -11.425752 0.0268 BFGS: 160 15:29:05 -11.473404 0.0150 BFGS: 161 15:29:05 -11.522783 0.0152 BFGS: 162 15:29:05 -11.573174 0.0178 BFGS: 163 15:29:05 -11.601563 0.0191 BFGS: 164 15:29:05 -11.603111 0.0192 BFGS: 165 15:29:05 -11.613210 0.0192 BFGS: 166 15:29:05 -11.620887 0.0190 BFGS: 167 15:29:05 -11.633864 0.0201 BFGS: 168 15:29:05 -11.643809 0.0355 BFGS: 169 15:29:05 -11.641405 0.0407 BFGS: 170 15:29:05 -11.632510 0.0397 BFGS: 171 15:29:05 -11.619589 0.0349 BFGS: 172 15:29:05 -11.603751 0.0276 BFGS: 173 15:29:05 -11.585568 0.0185 BFGS: 174 15:29:05 -11.565161 0.0079 BFGS: 175 15:29:05 -11.551722 0.0006 BFGS: 176 15:29:05 -11.551405 0.0003 BFGS: 177 15:29:05 -11.551593 0.0000 BFGS: 178 15:29:05 -11.551621 0.0000 BFGS: 179 15:29:05 -11.551623 0.0000 BFGS: 180 15:29:05 -11.551623 0.0000 BFGS: 181 15:29:05 -11.551623 0.0000 BFGS: 182 15:29:05 -11.551623 0.0000 Minimization converged after 182 steps. Maximum force component: 3.1279614188716886e-09 eV/Angstrom Maximum stress component: 6.444781254245743e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.62322456] [0.66666666 0.33333334 0.12322456] [0.66666666 0.33333334 0.37677544] [0.33333333 0.66666667 0.87677544]] cellpar = Cell([[7.13901075428287, 1.0204415375562399e-16, -2.85051151276824e-35], [-3.569505377141435, 6.182564671099268, 2.1814357068541266e-35], [1.1706754943222681e-35, -6.935173840389788e-36, 25.283740306949266]]) forces = [[ 2.99876042e-24 1.62479144e-24 3.12796142e-09] [ 4.79801667e-24 -4.90101023e-24 3.12796142e-09] [-2.99876042e-24 -1.62479144e-24 -3.12796142e-09] [-4.79801667e-24 4.90101023e-24 -3.12796142e-09]] stress = [-4.82740447e-11 -4.82740447e-11 6.44478125e-11 -5.51212585e-29 -1.61064501e-44 3.17825486e-27] energy per atom = -2.8879058266156004 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0