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 14:40:50 73.994396 22.112711 BFGS: 1 14:40:50 70.789556 20.971885 BFGS: 2 14:40:50 67.759546 19.881053 BFGS: 3 14:40:50 64.930187 18.857773 BFGS: 4 14:40:50 62.286432 18.020929 BFGS: 5 14:40:50 59.797780 17.222718 BFGS: 6 14:40:50 57.450024 16.457611 BFGS: 7 14:40:50 55.233702 15.723395 BFGS: 8 14:40:50 53.140453 15.018099 BFGS: 9 14:40:50 51.160799 14.373769 BFGS: 10 14:40:50 49.264274 13.774060 BFGS: 11 14:40:50 47.421453 13.189347 BFGS: 12 14:40:50 45.633325 12.619328 BFGS: 13 14:40:50 43.900219 12.087891 BFGS: 14 14:40:50 42.228891 11.589182 BFGS: 15 14:40:50 40.623840 11.105159 BFGS: 16 14:40:50 39.083186 10.637072 BFGS: 17 14:40:50 37.605099 10.189097 BFGS: 18 14:40:50 36.187806 9.754135 BFGS: 19 14:40:50 34.829592 9.331715 BFGS: 20 14:40:50 33.528258 8.923774 BFGS: 21 14:40:50 32.286768 8.554204 BFGS: 22 14:40:50 31.098044 8.220356 BFGS: 23 14:40:50 29.951759 7.900168 BFGS: 24 14:40:50 28.846748 7.588368 BFGS: 25 14:40:50 27.781918 7.284625 BFGS: 26 14:40:50 26.756241 6.988628 BFGS: 27 14:40:50 25.767685 6.715288 BFGS: 28 14:40:50 24.815914 6.455920 BFGS: 29 14:40:50 23.901394 6.203653 BFGS: 30 14:40:50 23.021312 5.985805 BFGS: 31 14:40:50 22.172575 5.776209 BFGS: 32 14:40:50 21.354382 5.572328 BFGS: 33 14:40:50 20.565930 5.374001 BFGS: 34 14:40:50 19.806427 5.181072 BFGS: 35 14:40:50 19.075093 4.993386 BFGS: 36 14:40:50 18.371161 4.810794 BFGS: 37 14:40:50 17.693877 4.633149 BFGS: 38 14:40:50 17.042504 4.464588 BFGS: 39 14:40:50 16.416315 4.309082 BFGS: 40 14:40:50 15.814601 4.158317 BFGS: 41 14:40:50 15.236669 4.012123 BFGS: 42 14:40:50 14.681838 3.870338 BFGS: 43 14:40:50 14.149447 3.732802 BFGS: 44 14:40:50 13.638846 3.599363 BFGS: 45 14:40:50 13.149405 3.469870 BFGS: 46 14:40:50 12.680506 3.344179 BFGS: 47 14:40:50 12.231550 3.222150 BFGS: 48 14:40:50 11.801951 3.103647 BFGS: 49 14:40:50 11.391138 2.988538 BFGS: 50 14:40:50 10.998558 2.876696 BFGS: 51 14:40:50 10.623670 2.767997 BFGS: 52 14:40:50 10.265948 2.662324 BFGS: 53 14:40:50 9.924883 2.559559 BFGS: 54 14:40:50 9.599892 2.460054 BFGS: 55 14:40:50 9.289242 2.364098 BFGS: 56 14:40:50 8.991623 2.275601 BFGS: 57 14:40:50 8.705249 2.196969 BFGS: 58 14:40:50 8.429350 2.119598 BFGS: 59 14:40:50 8.163632 2.043451 BFGS: 60 14:40:50 7.907812 1.968496 BFGS: 61 14:40:50 7.661618 1.894704 BFGS: 62 14:40:50 7.424627 1.829736 BFGS: 63 14:40:50 7.196472 1.768740 BFGS: 64 14:40:50 6.977012 1.708865 BFGS: 65 14:40:50 6.766025 1.650080 BFGS: 66 14:40:50 6.563301 1.592352 BFGS: 67 14:40:50 6.368633 1.535651 BFGS: 68 14:40:50 6.181823 1.479950 BFGS: 69 14:40:50 6.002680 1.425220 BFGS: 70 14:40:50 5.831018 1.371436 BFGS: 71 14:40:50 5.666657 1.318573 BFGS: 72 14:40:50 5.509424 1.266607 BFGS: 73 14:40:50 5.359151 1.215516 BFGS: 74 14:40:50 5.215675 1.166073 BFGS: 75 14:40:50 5.077735 1.147303 BFGS: 76 14:40:50 4.944675 1.128741 BFGS: 77 14:40:50 4.816329 1.110392 BFGS: 78 14:40:50 4.692535 1.092261 BFGS: 79 14:40:50 4.573143 1.074351 BFGS: 80 14:40:50 4.458008 1.056665 BFGS: 81 14:40:50 4.346990 1.039207 BFGS: 82 14:40:50 4.239949 1.021977 BFGS: 83 14:40:50 4.135885 1.004975 BFGS: 84 14:40:50 4.033830 0.988185 BFGS: 85 14:40:50 3.933747 0.971603 BFGS: 86 14:40:50 3.835600 0.955226 BFGS: 87 14:40:50 3.739352 0.939050 BFGS: 88 14:40:50 3.644968 0.923073 BFGS: 89 14:40:50 3.552416 0.907291 BFGS: 90 14:40:50 3.461661 0.891701 BFGS: 91 14:40:50 3.372671 0.876301 BFGS: 92 14:40:50 3.285416 0.861088 BFGS: 93 14:40:50 3.199863 0.846060 BFGS: 94 14:40:50 3.115983 0.831214 BFGS: 95 14:40:50 3.033747 0.816547 BFGS: 96 14:40:50 2.953126 0.802058 BFGS: 97 14:40:50 2.874092 0.787744 BFGS: 98 14:40:50 2.796619 0.773603 BFGS: 99 14:40:50 2.720679 0.759633 BFGS: 100 14:40:50 2.646246 0.745831 BFGS: 101 14:40:50 2.573296 0.732197 BFGS: 102 14:40:50 2.501803 0.718727 BFGS: 103 14:40:50 2.431743 0.705421 BFGS: 104 14:40:50 2.363092 0.692275 BFGS: 105 14:40:50 2.295828 0.679289 BFGS: 106 14:40:50 2.229928 0.666460 BFGS: 107 14:40:50 2.165370 0.653786 BFGS: 108 14:40:50 2.102131 0.641267 BFGS: 109 14:40:50 2.040192 0.628900 BFGS: 110 14:40:50 1.979530 0.616683 BFGS: 111 14:40:50 1.920127 0.604615 BFGS: 112 14:40:50 1.861962 0.592694 BFGS: 113 14:40:50 1.805015 0.580919 BFGS: 114 14:40:50 1.749269 0.569288 BFGS: 115 14:40:50 1.694704 0.557799 BFGS: 116 14:40:50 1.641302 0.546450 BFGS: 117 14:40:50 1.589045 0.535241 BFGS: 118 14:40:50 1.537915 0.524169 BFGS: 119 14:40:50 1.487897 0.513233 BFGS: 120 14:40:50 1.438973 0.502431 BFGS: 121 14:40:50 1.391126 0.491763 BFGS: 122 14:40:50 1.344340 0.481226 BFGS: 123 14:40:50 1.298600 0.470819 BFGS: 124 14:40:50 1.253891 0.460540 BFGS: 125 14:40:50 1.210196 0.450389 BFGS: 126 14:40:50 1.167501 0.440363 BFGS: 127 14:40:50 1.125792 0.430461 BFGS: 128 14:40:50 1.085055 0.420682 BFGS: 129 14:40:50 1.045274 0.411024 BFGS: 130 14:40:50 1.006437 0.401486 BFGS: 131 14:40:50 0.968530 0.392067 BFGS: 132 14:40:50 0.931539 0.382764 BFGS: 133 14:40:50 0.895452 0.373578 BFGS: 134 14:40:50 0.860256 0.364506 BFGS: 135 14:40:50 0.825938 0.355547 BFGS: 136 14:40:50 0.792485 0.346699 BFGS: 137 14:40:50 0.759887 0.337962 BFGS: 138 14:40:51 0.728131 0.329334 BFGS: 139 14:40:51 0.697204 0.320814 BFGS: 140 14:40:51 0.667097 0.312400 BFGS: 141 14:40:51 0.637797 0.304092 BFGS: 142 14:40:51 0.609293 0.295887 BFGS: 143 14:40:51 0.581575 0.287785 BFGS: 144 14:40:51 0.554631 0.279785 BFGS: 145 14:40:51 0.528452 0.271885 BFGS: 146 14:40:51 0.503027 0.264084 BFGS: 147 14:40:51 0.478345 0.256380 BFGS: 148 14:40:51 0.454397 0.248774 BFGS: 149 14:40:51 0.431173 0.241262 BFGS: 150 14:40:51 0.408664 0.233845 BFGS: 151 14:40:51 0.386859 0.226521 BFGS: 152 14:40:51 0.365749 0.219289 BFGS: 153 14:40:51 0.345326 0.212148 BFGS: 154 14:40:51 0.325580 0.205097 BFGS: 155 14:40:51 0.306502 0.198134 BFGS: 156 14:40:51 0.288084 0.191258 BFGS: 157 14:40:51 0.270316 0.184469 BFGS: 158 14:40:51 0.253191 0.177765 BFGS: 159 14:40:51 0.236700 0.171146 BFGS: 160 14:40:51 0.220835 0.164609 BFGS: 161 14:40:51 0.205588 0.158155 BFGS: 162 14:40:51 0.190951 0.151782 BFGS: 163 14:40:51 0.176916 0.145489 BFGS: 164 14:40:51 0.163475 0.139274 BFGS: 165 14:40:51 0.150621 0.133138 BFGS: 166 14:40:51 0.138346 0.127079 BFGS: 167 14:40:51 0.126643 0.121095 BFGS: 168 14:40:51 0.115506 0.115187 BFGS: 169 14:40:51 0.104925 0.109352 BFGS: 170 14:40:51 0.094896 0.103591 BFGS: 171 14:40:51 0.085410 0.097902 BFGS: 172 14:40:51 0.076461 0.092283 BFGS: 173 14:40:51 0.068042 0.086735 BFGS: 174 14:40:51 0.060147 0.081256 BFGS: 175 14:40:51 0.052770 0.075845 BFGS: 176 14:40:51 0.045903 0.070501 BFGS: 177 14:40:51 0.039540 0.065223 BFGS: 178 14:40:51 0.033676 0.060010 BFGS: 179 14:40:51 0.028305 0.054862 BFGS: 180 14:40:51 0.023419 0.049776 BFGS: 181 14:40:51 0.019014 0.044753 BFGS: 182 14:40:51 0.015083 0.039790 BFGS: 183 14:40:51 0.011621 0.034887 BFGS: 184 14:40:51 0.008622 0.030042 BFGS: 185 14:40:51 0.006081 0.025253 BFGS: 186 14:40:51 0.003992 0.020519 BFGS: 187 14:40:51 0.002349 0.015837 BFGS: 188 14:40:51 0.001148 0.011794 BFGS: 189 14:40:51 0.000383 0.009899 BFGS: 190 14:40:51 0.000048 0.006809 BFGS: 191 14:40:51 0.000010 0.003057 BFGS: 192 14:40:51 0.000000 0.000011 BFGS: 193 14:40:51 0.000000 0.000000 BFGS: 194 14:40:51 0.000000 0.000000 Minimization converged after 194 steps. Maximum force component: 3.111645483983588e-14 eV/Angstrom Maximum stress component: 1.9200507391645592e-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([[11.305376626352036, 1.1907044175502352e-16, -8.536634242039123e-35], [-5.652688313176018, 9.790743357771678, -7.315130619766345e-36], [1.0615108349937706e-35, -3.91645409447526e-34, 21.5225639028069]]) forces = [[-1.03141755e-46 -7.09132725e-47 -3.11164548e-14] [-1.53468955e-50 5.66225137e-49 -3.11164548e-14] [ 1.53468955e-50 -5.66225137e-49 3.11164548e-14] [ 1.03141755e-46 7.09132725e-47 3.11164548e-14]] stress = [-2.56360660e-48 -2.56360660e-48 -1.92005074e-16 8.74827590e-51 1.92032964e-51 2.83413657e-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