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_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 15:31:04 387.874546 963.7530 BFGS: 1 15:31:04 234.490697 488.1198 BFGS: 2 15:31:04 223.599332 466.1711 BFGS: 3 15:31:04 207.166419 425.4216 BFGS: 4 15:31:04 192.634154 391.6706 BFGS: 5 15:31:04 179.599208 361.5223 BFGS: 6 15:31:04 167.697330 334.2300 BFGS: 7 15:31:04 156.793569 309.4332 BFGS: 8 15:31:04 146.841545 286.9976 BFGS: 9 15:31:04 137.690616 266.5342 BFGS: 10 15:31:04 129.293202 247.9447 BFGS: 11 15:31:04 121.607602 231.0990 BFGS: 12 15:31:04 114.526563 215.7110 BFGS: 13 15:31:04 107.972174 201.5762 BFGS: 14 15:31:04 101.884371 188.5390 BFGS: 15 15:31:04 96.214779 176.4756 BFGS: 16 15:31:04 90.921838 165.2645 BFGS: 17 15:31:04 85.997896 154.9228 BFGS: 18 15:31:04 81.406099 145.3535 BFGS: 19 15:31:04 77.118021 136.4972 BFGS: 20 15:31:04 73.138545 128.3553 BFGS: 21 15:31:04 69.432711 120.8391 BFGS: 22 15:31:04 65.971871 113.8767 BFGS: 23 15:31:04 62.730237 107.4085 BFGS: 24 15:31:04 59.714673 101.4553 BFGS: 25 15:31:04 56.902355 95.9605 BFGS: 26 15:31:04 54.271996 90.8715 BFGS: 27 15:31:04 51.805672 86.1445 BFGS: 28 15:31:04 49.488090 81.7424 BFGS: 29 15:31:04 47.306068 77.6334 BFGS: 30 15:31:04 45.248134 73.7900 BFGS: 31 15:31:04 43.304225 70.1882 BFGS: 32 15:31:04 41.465458 66.8073 BFGS: 33 15:31:04 39.723939 63.6286 BFGS: 34 15:31:04 38.072617 60.6357 BFGS: 35 15:31:04 36.505168 57.8141 BFGS: 36 15:31:04 35.015567 55.1506 BFGS: 37 15:31:04 33.597991 52.6368 BFGS: 38 15:31:04 32.247796 50.2616 BFGS: 39 15:31:04 30.960776 48.0148 BFGS: 40 15:31:04 29.733089 45.8870 BFGS: 41 15:31:04 28.561221 43.8701 BFGS: 42 15:31:04 27.441714 41.9497 BFGS: 43 15:31:04 26.372204 40.1274 BFGS: 44 15:31:04 25.350118 38.3995 BFGS: 45 15:31:04 24.372760 36.7597 BFGS: 46 15:31:04 23.437648 35.2020 BFGS: 47 15:31:04 22.542489 33.7211 BFGS: 48 15:31:04 21.685164 32.3123 BFGS: 49 15:31:04 20.863707 30.9711 BFGS: 50 15:31:04 20.076295 29.6932 BFGS: 51 15:31:04 19.321232 28.4751 BFGS: 52 15:31:04 18.596939 27.3132 BFGS: 53 15:31:04 17.901944 26.2043 BFGS: 54 15:31:04 17.234874 25.1454 BFGS: 55 15:31:04 16.594441 24.1337 BFGS: 56 15:31:04 15.979442 23.1667 BFGS: 57 15:31:04 15.388750 22.2419 BFGS: 58 15:31:04 14.821306 21.3572 BFGS: 59 15:31:04 14.276114 20.5105 BFGS: 60 15:31:04 13.752238 19.6997 BFGS: 61 15:31:04 13.248796 18.9232 BFGS: 62 15:31:04 12.764957 18.1792 BFGS: 63 15:31:04 12.299937 17.4660 BFGS: 64 15:31:04 11.852995 16.7823 BFGS: 65 15:31:04 11.423429 16.1265 BFGS: 66 15:31:04 11.010575 15.4974 BFGS: 67 15:31:04 10.613807 14.8936 BFGS: 68 15:31:04 10.232526 14.3141 BFGS: 69 15:31:04 9.866168 13.7577 BFGS: 70 15:31:04 9.514195 13.2233 BFGS: 71 15:31:04 9.176096 12.7100 BFGS: 72 15:31:04 8.851385 12.2169 BFGS: 73 15:31:04 8.539599 11.7429 BFGS: 74 15:31:04 8.240296 11.2873 BFGS: 75 15:31:04 7.953055 10.8493 BFGS: 76 15:31:04 7.677476 10.4282 BFGS: 77 15:31:04 7.413174 10.0231 BFGS: 78 15:31:04 7.159781 9.6335 BFGS: 79 15:31:04 6.916949 9.2586 BFGS: 80 15:31:04 6.684045 8.9063 BFGS: 81 15:31:04 6.459999 8.5744 BFGS: 82 15:31:04 6.244694 8.2567 BFGS: 83 15:31:04 6.037797 7.9524 BFGS: 84 15:31:04 5.838997 7.6610 BFGS: 85 15:31:04 5.647995 7.3818 BFGS: 86 15:31:04 5.464505 7.1144 BFGS: 87 15:31:04 5.288257 6.8581 BFGS: 88 15:31:04 5.118991 6.6124 BFGS: 89 15:31:04 4.956461 6.3769 BFGS: 90 15:31:04 4.800430 6.1511 BFGS: 91 15:31:04 4.650674 5.9345 BFGS: 92 15:31:04 4.506976 5.7268 BFGS: 93 15:31:04 4.369130 5.5275 BFGS: 94 15:31:04 4.236939 5.3363 BFGS: 95 15:31:04 4.110213 5.1529 BFGS: 96 15:31:04 3.988705 4.9767 BFGS: 97 15:31:04 3.871404 4.8079 BFGS: 98 15:31:04 3.758204 4.6467 BFGS: 99 15:31:04 3.648929 4.4927 BFGS: 100 15:31:04 3.543415 4.3456 BFGS: 101 15:31:04 3.441504 4.2049 BFGS: 102 15:31:04 3.343049 4.0704 BFGS: 103 15:31:04 3.247906 3.9418 BFGS: 104 15:31:04 3.155942 3.8188 BFGS: 105 15:31:04 3.067027 3.7011 BFGS: 106 15:31:04 2.981041 3.5884 BFGS: 107 15:31:04 2.897866 3.4806 BFGS: 108 15:31:04 2.817392 3.3773 BFGS: 109 15:31:04 2.739514 3.2783 BFGS: 110 15:31:04 2.664131 3.1835 BFGS: 111 15:31:04 2.591148 3.0926 BFGS: 112 15:31:04 2.520473 3.0055 BFGS: 113 15:31:04 2.452019 2.9220 BFGS: 114 15:31:04 2.385704 2.8418 BFGS: 115 15:31:04 2.321448 2.7650 BFGS: 116 15:31:04 2.259176 2.6911 BFGS: 117 15:31:04 2.198815 2.6203 BFGS: 118 15:31:04 2.140296 2.5522 BFGS: 119 15:31:04 2.083554 2.4869 BFGS: 120 15:31:04 2.028526 2.4240 BFGS: 121 15:31:04 1.975151 2.3636 BFGS: 122 15:31:04 1.923372 2.3056 BFGS: 123 15:31:04 1.873134 2.2497 BFGS: 124 15:31:04 1.824385 2.1960 BFGS: 125 15:31:04 1.777073 2.1443 BFGS: 126 15:31:04 1.731151 2.0945 BFGS: 127 15:31:04 1.686572 2.0465 BFGS: 128 15:31:04 1.643293 2.0003 BFGS: 129 15:31:04 1.601271 1.9558 BFGS: 130 15:31:04 1.560465 1.9129 BFGS: 131 15:31:04 1.520822 1.8686 BFGS: 132 15:31:04 1.482189 1.8221 BFGS: 133 15:31:04 1.444522 1.7771 BFGS: 134 15:31:04 1.407789 1.7336 BFGS: 135 15:31:04 1.371960 1.6915 BFGS: 136 15:31:04 1.337006 1.6507 BFGS: 137 15:31:04 1.302899 1.6112 BFGS: 138 15:31:04 1.269611 1.5729 BFGS: 139 15:31:04 1.237119 1.5358 BFGS: 140 15:31:04 1.205396 1.4999 BFGS: 141 15:31:04 1.174420 1.4650 BFGS: 142 15:31:04 1.144169 1.4311 BFGS: 143 15:31:04 1.114620 1.3983 BFGS: 144 15:31:04 1.085754 1.3664 BFGS: 145 15:31:04 1.057550 1.3354 BFGS: 146 15:31:04 1.029990 1.3052 BFGS: 147 15:31:04 1.003055 1.2759 BFGS: 148 15:31:04 0.976728 1.2475 BFGS: 149 15:31:04 0.950993 1.2197 BFGS: 150 15:31:04 0.925833 1.1928 BFGS: 151 15:31:04 0.901232 1.1665 BFGS: 152 15:31:04 0.877177 1.1409 BFGS: 153 15:31:04 0.853653 1.1160 BFGS: 154 15:31:04 0.830646 1.0917 BFGS: 155 15:31:05 0.808144 1.0680 BFGS: 156 15:31:05 0.786133 1.0449 BFGS: 157 15:31:05 0.764601 1.0224 BFGS: 158 15:31:05 0.743537 1.0004 BFGS: 159 15:31:05 0.722930 0.9789 BFGS: 160 15:31:05 0.702768 0.9579 BFGS: 161 15:31:05 0.683042 0.9374 BFGS: 162 15:31:05 0.663741 0.9174 BFGS: 163 15:31:05 0.644856 0.8978 BFGS: 164 15:31:05 0.626377 0.8786 BFGS: 165 15:31:05 0.608296 0.8599 BFGS: 166 15:31:05 0.590604 0.8415 BFGS: 167 15:31:05 0.573292 0.8236 BFGS: 168 15:31:05 0.556353 0.8060 BFGS: 169 15:31:05 0.539778 0.7888 BFGS: 170 15:31:05 0.523561 0.7719 BFGS: 171 15:31:05 0.507694 0.7553 BFGS: 172 15:31:05 0.492169 0.7391 BFGS: 173 15:31:05 0.476982 0.7232 BFGS: 174 15:31:05 0.462124 0.7076 BFGS: 175 15:31:05 0.447589 0.6923 BFGS: 176 15:31:05 0.433372 0.6773 BFGS: 177 15:31:05 0.419467 0.6625 BFGS: 178 15:31:05 0.405867 0.6480 BFGS: 179 15:31:05 0.392568 0.6338 BFGS: 180 15:31:05 0.379563 0.6198 BFGS: 181 15:31:05 0.366849 0.6060 BFGS: 182 15:31:05 0.354419 0.5925 BFGS: 183 15:31:05 0.342270 0.5792 BFGS: 184 15:31:05 0.330396 0.5661 BFGS: 185 15:31:05 0.318792 0.5533 BFGS: 186 15:31:05 0.307455 0.5406 BFGS: 187 15:31:05 0.296380 0.5282 BFGS: 188 15:31:05 0.285562 0.5159 BFGS: 189 15:31:05 0.274999 0.5038 BFGS: 190 15:31:05 0.264685 0.4919 BFGS: 191 15:31:05 0.254617 0.4802 BFGS: 192 15:31:05 0.244792 0.4687 BFGS: 193 15:31:05 0.235205 0.4573 BFGS: 194 15:31:05 0.225854 0.4461 BFGS: 195 15:31:05 0.216735 0.4350 BFGS: 196 15:31:05 0.207844 0.4241 BFGS: 197 15:31:05 0.199178 0.4134 BFGS: 198 15:31:05 0.190734 0.4028 BFGS: 199 15:31:05 0.182510 0.3923 BFGS: 200 15:31:05 0.174502 0.3820 BFGS: 201 15:31:05 0.166707 0.3718 BFGS: 202 15:31:05 0.159122 0.3618 BFGS: 203 15:31:05 0.151745 0.3518 BFGS: 204 15:31:05 0.144572 0.3420 BFGS: 205 15:31:05 0.137603 0.3324 BFGS: 206 15:31:05 0.130832 0.3228 BFGS: 207 15:31:05 0.124259 0.3134 BFGS: 208 15:31:05 0.117881 0.3040 BFGS: 209 15:31:05 0.111696 0.2948 BFGS: 210 15:31:05 0.105700 0.2857 BFGS: 211 15:31:05 0.099892 0.2767 BFGS: 212 15:31:05 0.094270 0.2678 BFGS: 213 15:31:05 0.088831 0.2590 BFGS: 214 15:31:05 0.083573 0.2503 BFGS: 215 15:31:05 0.078495 0.2417 BFGS: 216 15:31:05 0.073594 0.2332 BFGS: 217 15:31:05 0.068868 0.2248 BFGS: 218 15:31:05 0.064315 0.2165 BFGS: 219 15:31:05 0.059934 0.2083 BFGS: 220 15:31:05 0.055721 0.2001 BFGS: 221 15:31:05 0.051677 0.1921 BFGS: 222 15:31:05 0.047798 0.1841 BFGS: 223 15:31:05 0.044084 0.1762 BFGS: 224 15:31:05 0.040531 0.1684 BFGS: 225 15:31:05 0.037140 0.1607 BFGS: 226 15:31:05 0.033907 0.1530 BFGS: 227 15:31:05 0.030832 0.1454 BFGS: 228 15:31:05 0.027912 0.1379 BFGS: 229 15:31:05 0.025147 0.1305 BFGS: 230 15:31:05 0.022534 0.1232 BFGS: 231 15:31:05 0.020073 0.1159 BFGS: 232 15:31:05 0.017761 0.1087 BFGS: 233 15:31:05 0.015597 0.1015 BFGS: 234 15:31:05 0.013580 0.0944 BFGS: 235 15:31:05 0.011708 0.0874 BFGS: 236 15:31:05 0.009980 0.0805 BFGS: 237 15:31:05 0.008395 0.0736 BFGS: 238 15:31:05 0.006952 0.0667 BFGS: 239 15:31:05 0.005648 0.0600 BFGS: 240 15:31:05 0.004483 0.0533 BFGS: 241 15:31:05 0.003455 0.0466 BFGS: 242 15:31:05 0.002563 0.0401 BFGS: 243 15:31:05 0.001806 0.0335 BFGS: 244 15:31:05 0.001183 0.0271 BFGS: 245 15:31:05 0.000693 0.0207 BFGS: 246 15:31:05 0.000334 0.0143 BFGS: 247 15:31:05 0.000105 0.0080 BFGS: 248 15:31:05 0.000005 0.0017 BFGS: 249 15:31:05 0.000000 0.0000 BFGS: 250 15:31:05 0.000000 0.0000 BFGS: 251 15:31:05 0.000000 0.0000 Minimization converged after 251 steps. Maximum force component: 3.5728995519756956e-14 eV/Angstrom Maximum stress component: 2.226069721108983e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.60641028] [0.66666666 0.33333334 0.10641028] [0.66666666 0.33333334 0.39358972] [0.33333333 0.66666667 0.89358972]] cellpar = Cell([[10.317330959042243, -9.798607172099861e-19, -9.115339584323e-33], [-5.1586654795211215, 8.935070709782249, -2.1884696185116062e-33], [-3.0953926994405676e-33, -5.508462413915951e-32, 19.151788669288273]]) forces = [[ 6.22499051e-47 1.35370194e-46 -3.57289955e-14] [ 6.24954102e-47 1.31001264e-46 -3.57289955e-14] [-6.24954102e-47 -1.31001264e-46 3.57289955e-14] [-6.22499051e-47 -1.35370194e-46 3.57289955e-14]] stress = [-3.00916931e-48 -3.00916931e-48 -2.22606972e-16 -1.04038150e-48 3.28522277e-49 -8.14273238e-64] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0