element(s): ['Si'] 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: ['3.8496', '1.6527431', '0.56294015'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:32:39 73.994396 22.1127 BFGS: 1 15:32:39 70.789556 20.9719 BFGS: 2 15:32:39 67.759546 19.8811 BFGS: 3 15:32:39 64.930187 18.8578 BFGS: 4 15:32:39 62.286432 18.0209 BFGS: 5 15:32:39 59.797780 17.2227 BFGS: 6 15:32:39 57.450024 16.4576 BFGS: 7 15:32:39 55.233702 15.7234 BFGS: 8 15:32:39 53.140453 15.0181 BFGS: 9 15:32:39 51.160799 14.3738 BFGS: 10 15:32:39 49.264274 13.7741 BFGS: 11 15:32:39 47.421453 13.1893 BFGS: 12 15:32:39 45.633325 12.6193 BFGS: 13 15:32:39 43.900219 12.0879 BFGS: 14 15:32:39 42.228891 11.5892 BFGS: 15 15:32:39 40.623840 11.1052 BFGS: 16 15:32:39 39.083186 10.6371 BFGS: 17 15:32:39 37.605099 10.1891 BFGS: 18 15:32:39 36.187806 9.7541 BFGS: 19 15:32:39 34.829592 9.3317 BFGS: 20 15:32:39 33.528258 8.9238 BFGS: 21 15:32:39 32.286768 8.5542 BFGS: 22 15:32:39 31.098044 8.2204 BFGS: 23 15:32:39 29.951759 7.9002 BFGS: 24 15:32:39 28.846748 7.5884 BFGS: 25 15:32:39 27.781918 7.2846 BFGS: 26 15:32:39 26.756241 6.9886 BFGS: 27 15:32:39 25.767685 6.7153 BFGS: 28 15:32:39 24.815914 6.4559 BFGS: 29 15:32:39 23.901394 6.2037 BFGS: 30 15:32:39 23.021312 5.9858 BFGS: 31 15:32:39 22.172575 5.7762 BFGS: 32 15:32:39 21.354382 5.5723 BFGS: 33 15:32:39 20.565930 5.3740 BFGS: 34 15:32:39 19.806427 5.1811 BFGS: 35 15:32:39 19.075093 4.9934 BFGS: 36 15:32:39 18.371161 4.8108 BFGS: 37 15:32:39 17.693877 4.6331 BFGS: 38 15:32:39 17.042504 4.4646 BFGS: 39 15:32:39 16.416315 4.3091 BFGS: 40 15:32:39 15.814601 4.1583 BFGS: 41 15:32:39 15.236669 4.0121 BFGS: 42 15:32:39 14.681838 3.8703 BFGS: 43 15:32:39 14.149447 3.7328 BFGS: 44 15:32:39 13.638846 3.5994 BFGS: 45 15:32:39 13.149405 3.4699 BFGS: 46 15:32:39 12.680506 3.3442 BFGS: 47 15:32:39 12.231550 3.2222 BFGS: 48 15:32:39 11.801951 3.1036 BFGS: 49 15:32:39 11.391138 2.9885 BFGS: 50 15:32:39 10.998558 2.8767 BFGS: 51 15:32:39 10.623670 2.7680 BFGS: 52 15:32:39 10.265948 2.6623 BFGS: 53 15:32:39 9.924883 2.5596 BFGS: 54 15:32:39 9.599892 2.4601 BFGS: 55 15:32:39 9.289242 2.3641 BFGS: 56 15:32:39 8.991623 2.2756 BFGS: 57 15:32:39 8.705249 2.1970 BFGS: 58 15:32:39 8.429350 2.1196 BFGS: 59 15:32:39 8.163632 2.0435 BFGS: 60 15:32:39 7.907812 1.9685 BFGS: 61 15:32:39 7.661618 1.8947 BFGS: 62 15:32:39 7.424627 1.8297 BFGS: 63 15:32:39 7.196472 1.7687 BFGS: 64 15:32:39 6.977012 1.7089 BFGS: 65 15:32:39 6.766025 1.6501 BFGS: 66 15:32:39 6.563301 1.5924 BFGS: 67 15:32:39 6.368633 1.5357 BFGS: 68 15:32:39 6.181823 1.4800 BFGS: 69 15:32:39 6.002680 1.4252 BFGS: 70 15:32:39 5.831018 1.3714 BFGS: 71 15:32:39 5.666657 1.3186 BFGS: 72 15:32:39 5.509424 1.2666 BFGS: 73 15:32:39 5.359151 1.2155 BFGS: 74 15:32:39 5.215675 1.1661 BFGS: 75 15:32:39 5.077735 1.1473 BFGS: 76 15:32:39 4.944675 1.1287 BFGS: 77 15:32:39 4.816329 1.1104 BFGS: 78 15:32:39 4.692535 1.0923 BFGS: 79 15:32:39 4.573143 1.0744 BFGS: 80 15:32:39 4.458008 1.0567 BFGS: 81 15:32:39 4.346990 1.0392 BFGS: 82 15:32:39 4.239949 1.0220 BFGS: 83 15:32:39 4.135885 1.0050 BFGS: 84 15:32:39 4.033830 0.9882 BFGS: 85 15:32:39 3.933747 0.9716 BFGS: 86 15:32:39 3.835600 0.9552 BFGS: 87 15:32:39 3.739352 0.9391 BFGS: 88 15:32:39 3.644968 0.9231 BFGS: 89 15:32:39 3.552416 0.9073 BFGS: 90 15:32:39 3.461661 0.8917 BFGS: 91 15:32:39 3.372671 0.8763 BFGS: 92 15:32:39 3.285416 0.8611 BFGS: 93 15:32:39 3.199863 0.8461 BFGS: 94 15:32:39 3.115983 0.8312 BFGS: 95 15:32:39 3.033747 0.8165 BFGS: 96 15:32:39 2.953126 0.8021 BFGS: 97 15:32:39 2.874092 0.7877 BFGS: 98 15:32:39 2.796619 0.7736 BFGS: 99 15:32:39 2.720679 0.7596 BFGS: 100 15:32:39 2.646246 0.7458 BFGS: 101 15:32:39 2.573296 0.7322 BFGS: 102 15:32:39 2.501803 0.7187 BFGS: 103 15:32:39 2.431743 0.7054 BFGS: 104 15:32:39 2.363092 0.6923 BFGS: 105 15:32:39 2.295828 0.6793 BFGS: 106 15:32:39 2.229928 0.6665 BFGS: 107 15:32:39 2.165370 0.6538 BFGS: 108 15:32:39 2.102131 0.6413 BFGS: 109 15:32:39 2.040192 0.6289 BFGS: 110 15:32:39 1.979530 0.6167 BFGS: 111 15:32:39 1.920127 0.6046 BFGS: 112 15:32:39 1.861962 0.5927 BFGS: 113 15:32:39 1.805015 0.5809 BFGS: 114 15:32:39 1.749269 0.5693 BFGS: 115 15:32:39 1.694704 0.5578 BFGS: 116 15:32:39 1.641302 0.5464 BFGS: 117 15:32:39 1.589045 0.5352 BFGS: 118 15:32:39 1.537915 0.5242 BFGS: 119 15:32:39 1.487897 0.5132 BFGS: 120 15:32:39 1.438973 0.5024 BFGS: 121 15:32:39 1.391126 0.4918 BFGS: 122 15:32:39 1.344340 0.4812 BFGS: 123 15:32:39 1.298600 0.4708 BFGS: 124 15:32:39 1.253891 0.4605 BFGS: 125 15:32:39 1.210196 0.4504 BFGS: 126 15:32:39 1.167501 0.4404 BFGS: 127 15:32:39 1.125792 0.4305 BFGS: 128 15:32:39 1.085055 0.4207 BFGS: 129 15:32:39 1.045274 0.4110 BFGS: 130 15:32:39 1.006437 0.4015 BFGS: 131 15:32:39 0.968530 0.3921 BFGS: 132 15:32:39 0.931539 0.3828 BFGS: 133 15:32:39 0.895452 0.3736 BFGS: 134 15:32:39 0.860256 0.3645 BFGS: 135 15:32:39 0.825938 0.3555 BFGS: 136 15:32:39 0.792485 0.3467 BFGS: 137 15:32:39 0.759887 0.3380 BFGS: 138 15:32:39 0.728131 0.3293 BFGS: 139 15:32:39 0.697204 0.3208 BFGS: 140 15:32:39 0.667097 0.3124 BFGS: 141 15:32:39 0.637797 0.3041 BFGS: 142 15:32:39 0.609293 0.2959 BFGS: 143 15:32:39 0.581575 0.2878 BFGS: 144 15:32:39 0.554631 0.2798 BFGS: 145 15:32:39 0.528452 0.2719 BFGS: 146 15:32:39 0.503027 0.2641 BFGS: 147 15:32:39 0.478345 0.2564 BFGS: 148 15:32:39 0.454397 0.2488 BFGS: 149 15:32:40 0.431173 0.2413 BFGS: 150 15:32:40 0.408664 0.2338 BFGS: 151 15:32:40 0.386859 0.2265 BFGS: 152 15:32:40 0.365749 0.2193 BFGS: 153 15:32:40 0.345326 0.2121 BFGS: 154 15:32:40 0.325580 0.2051 BFGS: 155 15:32:40 0.306502 0.1981 BFGS: 156 15:32:40 0.288084 0.1913 BFGS: 157 15:32:40 0.270316 0.1845 BFGS: 158 15:32:40 0.253191 0.1778 BFGS: 159 15:32:40 0.236700 0.1711 BFGS: 160 15:32:40 0.220835 0.1646 BFGS: 161 15:32:40 0.205588 0.1582 BFGS: 162 15:32:40 0.190951 0.1518 BFGS: 163 15:32:40 0.176916 0.1455 BFGS: 164 15:32:40 0.163475 0.1393 BFGS: 165 15:32:40 0.150621 0.1331 BFGS: 166 15:32:40 0.138346 0.1271 BFGS: 167 15:32:40 0.126643 0.1211 BFGS: 168 15:32:40 0.115506 0.1152 BFGS: 169 15:32:40 0.104925 0.1094 BFGS: 170 15:32:40 0.094896 0.1036 BFGS: 171 15:32:40 0.085410 0.0979 BFGS: 172 15:32:40 0.076461 0.0923 BFGS: 173 15:32:40 0.068042 0.0867 BFGS: 174 15:32:40 0.060147 0.0813 BFGS: 175 15:32:40 0.052770 0.0758 BFGS: 176 15:32:40 0.045903 0.0705 BFGS: 177 15:32:40 0.039540 0.0652 BFGS: 178 15:32:40 0.033676 0.0600 BFGS: 179 15:32:40 0.028305 0.0549 BFGS: 180 15:32:40 0.023419 0.0498 BFGS: 181 15:32:40 0.019014 0.0448 BFGS: 182 15:32:40 0.015083 0.0398 BFGS: 183 15:32:40 0.011621 0.0349 BFGS: 184 15:32:40 0.008622 0.0300 BFGS: 185 15:32:40 0.006081 0.0253 BFGS: 186 15:32:40 0.003992 0.0205 BFGS: 187 15:32:40 0.002349 0.0158 BFGS: 188 15:32:40 0.001148 0.0118 BFGS: 189 15:32:40 0.000383 0.0099 BFGS: 190 15:32:40 0.000048 0.0068 BFGS: 191 15:32:40 0.000010 0.0031 BFGS: 192 15:32:40 0.000000 0.0000 BFGS: 193 15:32:40 0.000000 0.0000 BFGS: 194 15:32:40 0.000000 0.0000 Minimization converged after 194 steps. Maximum force component: 3.0769038111041576e-14 eV/Angstrom Maximum stress component: 1.898613279454841e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.57924897] [0.66666666 0.33333334 0.07924897] [0.66666666 0.33333334 0.42075103] [0.33333333 0.66666667 0.92075103]] cellpar = Cell([[11.305376626355892, 8.997470492153672e-17, 8.924728571033166e-35], [-5.652688313177946, 9.790743357775016, 1.1073191855881078e-34], [2.2677895781010217e-35, 2.722997312769469e-34, 21.522563902799014]]) forces = [[ 4.12233264e-47 7.10677657e-47 -3.07690381e-14] [-6.19160414e-47 -3.61178096e-47 -3.07690381e-14] [ 6.19160414e-47 3.61178096e-47 3.07690381e-14] [-4.12233264e-47 -7.10677657e-47 3.07690381e-14]] stress = [-1.41171538e-47 -1.41171538e-47 -1.89861328e-16 2.25143344e-48 6.04921196e-50 7.29195308e-63] 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