element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 12:42:25 -36.946172 21.348097 BFGS: 1 12:42:25 -40.080778 20.545282 BFGS: 2 12:42:25 -42.864320 19.696042 BFGS: 3 12:42:25 -45.674821 18.635217 BFGS: 4 12:42:25 -48.340061 17.819851 BFGS: 5 12:42:25 -50.852394 16.971914 BFGS: 6 12:42:25 -53.242148 16.208286 BFGS: 7 12:42:25 -55.499465 15.425361 BFGS: 8 12:42:25 -57.637063 14.701213 BFGS: 9 12:42:25 -59.653086 13.990812 BFGS: 10 12:42:25 -61.563610 13.319082 BFGS: 11 12:42:25 -63.372310 12.646179 BFGS: 12 12:42:25 -65.088754 12.027375 BFGS: 13 12:42:25 -66.710222 11.389413 BFGS: 14 12:42:25 -68.247526 10.811351 BFGS: 15 12:42:25 -69.697269 10.223079 BFGS: 16 12:42:25 -71.073328 9.730733 BFGS: 17 12:42:25 -72.434994 9.669631 BFGS: 18 12:42:25 -73.800119 9.678891 BFGS: 19 12:42:25 -75.170736 9.708994 BFGS: 20 12:42:25 -76.598106 9.748775 BFGS: 21 12:42:25 -78.108436 9.797870 BFGS: 22 12:42:25 -79.654630 9.819441 BFGS: 23 12:42:25 -81.144668 9.771104 BFGS: 24 12:42:25 -82.580343 9.705354 BFGS: 25 12:42:25 -83.979846 9.632577 BFGS: 26 12:42:25 -85.324572 9.546275 BFGS: 27 12:42:25 -86.578143 9.441331 BFGS: 28 12:42:25 -87.741381 9.321236 BFGS: 29 12:42:25 -88.831952 9.184642 BFGS: 30 12:42:25 -89.866231 9.033044 BFGS: 31 12:42:26 -90.850295 8.856211 BFGS: 32 12:42:26 -91.791963 8.655722 BFGS: 33 12:42:26 -92.690626 8.414242 BFGS: 34 12:42:26 -93.550509 8.136861 BFGS: 35 12:42:26 -94.367102 7.803287 BFGS: 36 12:42:26 -95.144323 7.445198 BFGS: 37 12:42:26 -95.890448 7.038653 BFGS: 38 12:42:26 -96.623444 6.597399 BFGS: 39 12:42:26 -97.366906 6.115197 BFGS: 40 12:42:26 -98.122075 5.574667 BFGS: 41 12:42:26 -98.880312 4.959950 BFGS: 42 12:42:26 -99.630497 5.765307 BFGS: 43 12:42:26 -100.351033 6.228474 BFGS: 44 12:42:26 -101.006419 6.102462 BFGS: 45 12:42:26 -101.548153 5.234841 BFGS: 46 12:42:26 -101.922364 3.633924 BFGS: 47 12:42:26 -102.081433 1.550565 BFGS: 48 12:42:26 -102.098525 1.634070 BFGS: 49 12:42:26 -102.128478 1.967112 BFGS: 50 12:42:26 -102.146081 2.047866 BFGS: 51 12:42:26 -102.188771 1.688406 BFGS: 52 12:42:26 -102.229852 1.713806 BFGS: 53 12:42:26 -102.262939 0.662178 BFGS: 54 12:42:26 -102.275970 0.483750 BFGS: 55 12:42:26 -102.281891 0.460213 BFGS: 56 12:42:26 -102.287898 0.455667 BFGS: 57 12:42:26 -102.294490 0.441326 BFGS: 58 12:42:26 -102.305141 0.405873 BFGS: 59 12:42:26 -102.320308 0.501366 BFGS: 60 12:42:26 -102.338551 0.820897 BFGS: 61 12:42:26 -102.370508 1.189648 BFGS: 62 12:42:26 -102.429862 1.606661 BFGS: 63 12:42:26 -102.535054 2.078513 BFGS: 64 12:42:26 -102.706602 2.582167 BFGS: 65 12:42:26 -102.959554 3.038986 BFGS: 66 12:42:26 -103.291879 3.321123 BFGS: 67 12:42:26 -103.677701 3.312960 BFGS: 68 12:42:26 -104.082587 3.037694 BFGS: 69 12:42:26 -104.498373 2.895964 BFGS: 70 12:42:26 -104.914615 2.971917 BFGS: 71 12:42:26 -105.320888 3.007793 BFGS: 72 12:42:26 -105.703946 3.000608 BFGS: 73 12:42:26 -106.052979 2.951083 BFGS: 74 12:42:26 -106.360087 2.861605 BFGS: 75 12:42:26 -106.621129 2.737041 BFGS: 76 12:42:26 -106.836404 2.585011 BFGS: 77 12:42:26 -106.980742 1.994840 BFGS: 78 12:42:26 -107.080848 1.468112 BFGS: 79 12:42:26 -107.153371 1.305108 BFGS: 80 12:42:26 -107.207115 1.278946 BFGS: 81 12:42:26 -107.240581 0.806450 BFGS: 82 12:42:26 -107.257989 0.190700 BFGS: 83 12:42:26 -107.260022 0.101658 BFGS: 84 12:42:26 -107.260142 0.121619 BFGS: 85 12:42:26 -107.260548 0.109602 BFGS: 86 12:42:26 -107.260694 0.043752 BFGS: 87 12:42:26 -107.260767 0.038397 BFGS: 88 12:42:26 -107.260787 0.030277 BFGS: 89 12:42:26 -107.260813 0.017949 BFGS: 90 12:42:26 -107.260828 0.010103 BFGS: 91 12:42:26 -107.260832 0.002161 BFGS: 92 12:42:26 -107.260832 0.000355 BFGS: 93 12:42:26 -107.260832 0.000091 BFGS: 94 12:42:26 -107.260832 0.000027 BFGS: 95 12:42:26 -107.260832 0.000005 BFGS: 96 12:42:26 -107.260832 0.000001 BFGS: 97 12:42:26 -107.260832 0.000000 BFGS: 98 12:42:26 -107.260832 0.000000 BFGS: 99 12:42:26 -107.260832 0.000000 BFGS: 100 12:42:26 -107.260832 0.000000 Minimization converged after 100 steps. Maximum force component: 7.77258022353899e-09 eV/Angstrom Maximum stress component: 2.8704794551400693e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.52219528e-32 9.65133966e-32 9.22827606e-02] [0.00000000e+00 0.00000000e+00 5.92282761e-01] [3.33333333e-01 6.66666667e-01 3.67470975e-01] [6.66666667e-01 3.33333333e-01 8.67470975e-01] [3.33333333e-01 6.66666667e-01 7.36034024e-01] [6.66666667e-01 3.33333333e-01 2.36034024e-01] [3.33333333e-01 6.66666667e-01 9.53000535e-01] [6.66666667e-01 3.33333333e-01 4.53000535e-01] [0.00000000e+00 0.00000000e+00 9.86922797e-01] [0.00000000e+00 0.00000000e+00 4.86922797e-01] [3.33333333e-01 6.66666667e-01 6.27292188e-01] [6.66666667e-01 3.33333333e-01 1.27292188e-01] [3.33333333e-01 6.66666667e-01 2.67878212e-01] [6.66666667e-01 3.33333333e-01 7.67878212e-01] [3.33333333e-01 6.66666667e-01 8.45118505e-01] [6.66666667e-01 3.33333333e-01 3.45118505e-01]] cellpar = Cell([[3.539268162702205, -2.1405632706198475e-17, -2.2181021691110134e-16], [-1.7696340813511025, 3.0650961397055827, -5.664491431965809e-16], [-1.3104745704956282e-15, -4.627695640840339e-15, 20.463604969084056]]) forces = [[ 6.00101823e-26 2.11903254e-25 -9.37040334e-10] [ 6.00013409e-26 2.11908896e-25 -9.37040334e-10] [-2.84004933e-25 -1.00293810e-24 4.43495678e-09] [-2.84015869e-25 -1.00293206e-24 4.43495678e-09] [ 2.27644213e-26 8.03882927e-26 -3.55475899e-10] [ 2.27644213e-26 8.03882927e-26 -3.55475899e-10] [ 2.48242274e-25 8.76611325e-25 -3.87637719e-09] [ 2.48239482e-25 8.76614549e-25 -3.87637719e-09] [-5.08995532e-26 -1.79729098e-25 7.94759543e-10] [-5.08883852e-26 -1.79735546e-25 7.94759543e-10] [-4.97742081e-25 -1.75771418e-24 7.77258022e-09] [-4.97753715e-25 -1.75770854e-24 7.77258022e-09] [ 4.68589325e-25 1.65474039e-24 -7.31723157e-09] [ 4.68593979e-25 1.65473878e-24 -7.31723157e-09] [ 3.30487887e-26 1.16728554e-25 -5.16157765e-10] [ 3.30578627e-26 1.16722509e-25 -5.16157765e-10]] stress = [-2.18401180e-11 -2.18401180e-11 2.87047946e-11 2.35691977e-26 -3.79900638e-26 -2.28052777e-27] energy per atom = -6.703802020107142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0