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 11:35:07 -36.946172 21.348097 BFGS: 1 11:35:07 -40.080778 20.545282 BFGS: 2 11:35:07 -42.864320 19.696042 BFGS: 3 11:35:07 -45.674821 18.635217 BFGS: 4 11:35:07 -48.340061 17.819851 BFGS: 5 11:35:07 -50.852394 16.971914 BFGS: 6 11:35:07 -53.242148 16.208286 BFGS: 7 11:35:07 -55.499465 15.425361 BFGS: 8 11:35:07 -57.637063 14.701213 BFGS: 9 11:35:07 -59.653086 13.990812 BFGS: 10 11:35:07 -61.563610 13.319082 BFGS: 11 11:35:07 -63.372310 12.646179 BFGS: 12 11:35:07 -65.088754 12.027375 BFGS: 13 11:35:07 -66.710222 11.389413 BFGS: 14 11:35:07 -68.247526 10.811351 BFGS: 15 11:35:07 -69.697269 10.223079 BFGS: 16 11:35:07 -71.073328 9.730733 BFGS: 17 11:35:07 -72.434994 9.669631 BFGS: 18 11:35:07 -73.800119 9.678891 BFGS: 19 11:35:07 -75.170736 9.708994 BFGS: 20 11:35:07 -76.598106 9.748775 BFGS: 21 11:35:07 -78.108436 9.797870 BFGS: 22 11:35:07 -79.654630 9.819441 BFGS: 23 11:35:07 -81.144668 9.771104 BFGS: 24 11:35:07 -82.580343 9.705354 BFGS: 25 11:35:07 -83.979846 9.632577 BFGS: 26 11:35:07 -85.324572 9.546275 BFGS: 27 11:35:07 -86.578143 9.441331 BFGS: 28 11:35:07 -87.741381 9.321236 BFGS: 29 11:35:07 -88.831952 9.184642 BFGS: 30 11:35:07 -89.866231 9.033044 BFGS: 31 11:35:07 -90.850295 8.856211 BFGS: 32 11:35:07 -91.791963 8.655722 BFGS: 33 11:35:07 -92.690626 8.414242 BFGS: 34 11:35:07 -93.550509 8.136861 BFGS: 35 11:35:07 -94.367102 7.803287 BFGS: 36 11:35:07 -95.144323 7.445198 BFGS: 37 11:35:07 -95.890448 7.038653 BFGS: 38 11:35:07 -96.623444 6.597399 BFGS: 39 11:35:07 -97.366906 6.115197 BFGS: 40 11:35:07 -98.122075 5.574667 BFGS: 41 11:35:07 -98.880312 4.959950 BFGS: 42 11:35:07 -99.630497 5.765307 BFGS: 43 11:35:07 -100.351033 6.228474 BFGS: 44 11:35:07 -101.006419 6.102462 BFGS: 45 11:35:07 -101.548153 5.234841 BFGS: 46 11:35:07 -101.922364 3.633924 BFGS: 47 11:35:07 -102.081433 1.550565 BFGS: 48 11:35:07 -102.098525 1.634070 BFGS: 49 11:35:07 -102.128478 1.967112 BFGS: 50 11:35:07 -102.146081 2.047866 BFGS: 51 11:35:07 -102.188771 1.688406 BFGS: 52 11:35:07 -102.229852 1.713806 BFGS: 53 11:35:07 -102.262939 0.662178 BFGS: 54 11:35:07 -102.275970 0.483750 BFGS: 55 11:35:07 -102.281891 0.460213 BFGS: 56 11:35:07 -102.287898 0.455667 BFGS: 57 11:35:07 -102.294490 0.441326 BFGS: 58 11:35:07 -102.305141 0.405873 BFGS: 59 11:35:07 -102.320308 0.501366 BFGS: 60 11:35:07 -102.338551 0.820897 BFGS: 61 11:35:07 -102.370508 1.189648 BFGS: 62 11:35:07 -102.429862 1.606661 BFGS: 63 11:35:07 -102.535054 2.078513 BFGS: 64 11:35:07 -102.706602 2.582167 BFGS: 65 11:35:07 -102.959554 3.038986 BFGS: 66 11:35:07 -103.291879 3.321123 BFGS: 67 11:35:07 -103.677701 3.312960 BFGS: 68 11:35:07 -104.082587 3.037694 BFGS: 69 11:35:07 -104.498373 2.895964 BFGS: 70 11:35:07 -104.914615 2.971917 BFGS: 71 11:35:07 -105.320888 3.007793 BFGS: 72 11:35:07 -105.703946 3.000608 BFGS: 73 11:35:07 -106.052979 2.951083 BFGS: 74 11:35:07 -106.360087 2.861605 BFGS: 75 11:35:07 -106.621129 2.737041 BFGS: 76 11:35:07 -106.836404 2.585011 BFGS: 77 11:35:07 -106.980742 1.994840 BFGS: 78 11:35:08 -107.080848 1.468112 BFGS: 79 11:35:08 -107.153371 1.305108 BFGS: 80 11:35:08 -107.207115 1.278946 BFGS: 81 11:35:08 -107.240581 0.806450 BFGS: 82 11:35:08 -107.257989 0.190700 BFGS: 83 11:35:08 -107.260022 0.101658 BFGS: 84 11:35:08 -107.260142 0.121619 BFGS: 85 11:35:08 -107.260548 0.109602 BFGS: 86 11:35:08 -107.260694 0.043752 BFGS: 87 11:35:08 -107.260767 0.038397 BFGS: 88 11:35:08 -107.260787 0.030277 BFGS: 89 11:35:08 -107.260813 0.017949 BFGS: 90 11:35:08 -107.260828 0.010103 BFGS: 91 11:35:08 -107.260832 0.002161 BFGS: 92 11:35:08 -107.260832 0.000355 BFGS: 93 11:35:08 -107.260832 0.000091 BFGS: 94 11:35:08 -107.260832 0.000027 BFGS: 95 11:35:08 -107.260832 0.000005 BFGS: 96 11:35:08 -107.260832 0.000001 BFGS: 97 11:35:08 -107.260832 0.000000 BFGS: 98 11:35:08 -107.260832 0.000000 BFGS: 99 11:35:08 -107.260832 0.000000 BFGS: 100 11:35:08 -107.260832 0.000000 Minimization converged after 100 steps. Maximum force component: 7.772586358727378e-09 eV/Angstrom Maximum stress component: 2.8701697834792192e-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 = [[9.12031166e-33 3.21711322e-32 9.22827606e-02] [1.47925318e-31 1.28684529e-31 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] [4.17915266e-32 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([[3.5392681627022036, -1.2764639540723503e-17, -8.008806898794022e-17], [-1.7696340813511018, 3.065096139705586, -3.5343825976843826e-16], [-5.008931017397583e-16, -2.777427432187731e-15, 20.463604969084056]]) forces = [[ 2.29357007e-26 1.27179223e-25 -9.37033451e-10] [ 2.29360170e-26 1.27179078e-25 -9.37033451e-10] [-1.08543200e-25 -6.01900856e-25 4.43467765e-09] [-1.08555066e-25 -6.01896423e-25 4.43467765e-09] [ 8.70131357e-27 4.82517389e-26 -3.55504529e-10] [ 8.70131357e-27 4.82517389e-26 -3.55504529e-10] [ 9.48775986e-26 5.26108677e-25 -3.87626586e-09] [ 9.48839969e-26 5.26104042e-25 -3.87626586e-09] [-1.94623504e-26 -1.07907448e-25 7.95043413e-10] [-1.94586278e-26 -1.07909060e-25 7.95043413e-10] [-1.90251198e-25 -1.05493685e-24 7.77258636e-09] [-1.90252867e-25 -1.05493558e-24 7.77258636e-09] [ 1.79103808e-25 9.93111211e-25 -7.31707202e-09] [ 1.79100987e-25 9.93112873e-25 -7.31707202e-09] [ 1.26451427e-26 7.00892755e-26 -5.16417537e-10] [ 1.26396169e-26 7.00923986e-26 -5.16417537e-10]] stress = [-2.18291535e-11 -2.18291535e-11 2.87016978e-11 8.72191901e-27 -1.37414379e-26 4.98420686e-26] energy per atom = -6.703802020107144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0