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 15:26:49 -36.946172 21.3481 BFGS: 1 15:26:49 -40.080778 20.5453 BFGS: 2 15:26:49 -42.864320 19.6960 BFGS: 3 15:26:49 -45.674821 18.6352 BFGS: 4 15:26:49 -48.340061 17.8199 BFGS: 5 15:26:49 -50.852394 16.9719 BFGS: 6 15:26:49 -53.242148 16.2083 BFGS: 7 15:26:49 -55.499465 15.4254 BFGS: 8 15:26:49 -57.637063 14.7012 BFGS: 9 15:26:49 -59.653086 13.9908 BFGS: 10 15:26:49 -61.563610 13.3191 BFGS: 11 15:26:49 -63.372310 12.6462 BFGS: 12 15:26:49 -65.088754 12.0274 BFGS: 13 15:26:49 -66.710222 11.3894 BFGS: 14 15:26:49 -68.247526 10.8114 BFGS: 15 15:26:49 -69.697269 10.2231 BFGS: 16 15:26:49 -71.073328 9.7307 BFGS: 17 15:26:49 -72.434994 9.6696 BFGS: 18 15:26:49 -73.800119 9.6789 BFGS: 19 15:26:49 -75.170736 9.7090 BFGS: 20 15:26:49 -76.598106 9.7488 BFGS: 21 15:26:49 -78.108436 9.7979 BFGS: 22 15:26:49 -79.654630 9.8194 BFGS: 23 15:26:49 -81.144668 9.7711 BFGS: 24 15:26:49 -82.580343 9.7054 BFGS: 25 15:26:49 -83.979846 9.6326 BFGS: 26 15:26:49 -85.324572 9.5463 BFGS: 27 15:26:49 -86.578143 9.4413 BFGS: 28 15:26:49 -87.741381 9.3212 BFGS: 29 15:26:49 -88.831952 9.1846 BFGS: 30 15:26:49 -89.866231 9.0330 BFGS: 31 15:26:49 -90.850295 8.8562 BFGS: 32 15:26:49 -91.791963 8.6557 BFGS: 33 15:26:49 -92.690626 8.4142 BFGS: 34 15:26:49 -93.550509 8.1369 BFGS: 35 15:26:49 -94.367102 7.8033 BFGS: 36 15:26:49 -95.144323 7.4452 BFGS: 37 15:26:49 -95.890448 7.0387 BFGS: 38 15:26:49 -96.623444 6.5974 BFGS: 39 15:26:49 -97.366906 6.1152 BFGS: 40 15:26:50 -98.122075 5.5747 BFGS: 41 15:26:50 -98.880312 4.9600 BFGS: 42 15:26:50 -99.630497 5.7653 BFGS: 43 15:26:50 -100.351033 6.2285 BFGS: 44 15:26:50 -101.006419 6.1025 BFGS: 45 15:26:50 -101.548153 5.2348 BFGS: 46 15:26:50 -101.922364 3.6339 BFGS: 47 15:26:50 -102.081433 1.5506 BFGS: 48 15:26:50 -102.098525 1.6341 BFGS: 49 15:26:50 -102.128478 1.9671 BFGS: 50 15:26:50 -102.146081 2.0479 BFGS: 51 15:26:50 -102.188771 1.6884 BFGS: 52 15:26:50 -102.229852 1.7138 BFGS: 53 15:26:50 -102.262939 0.6622 BFGS: 54 15:26:50 -102.275970 0.4838 BFGS: 55 15:26:50 -102.281891 0.4602 BFGS: 56 15:26:50 -102.287898 0.4557 BFGS: 57 15:26:50 -102.294490 0.4413 BFGS: 58 15:26:50 -102.305141 0.4059 BFGS: 59 15:26:50 -102.320308 0.5014 BFGS: 60 15:26:50 -102.338551 0.8209 BFGS: 61 15:26:50 -102.370508 1.1896 BFGS: 62 15:26:50 -102.429862 1.6067 BFGS: 63 15:26:50 -102.535054 2.0785 BFGS: 64 15:26:50 -102.706602 2.5822 BFGS: 65 15:26:50 -102.959554 3.0390 BFGS: 66 15:26:50 -103.291879 3.3211 BFGS: 67 15:26:50 -103.677701 3.3130 BFGS: 68 15:26:50 -104.082587 3.0377 BFGS: 69 15:26:50 -104.498373 2.8960 BFGS: 70 15:26:50 -104.914615 2.9719 BFGS: 71 15:26:50 -105.320888 3.0078 BFGS: 72 15:26:50 -105.703946 3.0006 BFGS: 73 15:26:50 -106.052979 2.9511 BFGS: 74 15:26:50 -106.360087 2.8616 BFGS: 75 15:26:50 -106.621129 2.7370 BFGS: 76 15:26:50 -106.836404 2.5850 BFGS: 77 15:26:50 -106.980742 1.9948 BFGS: 78 15:26:50 -107.080848 1.4681 BFGS: 79 15:26:50 -107.153371 1.3051 BFGS: 80 15:26:50 -107.207115 1.2789 BFGS: 81 15:26:50 -107.240581 0.8065 BFGS: 82 15:26:50 -107.257989 0.1907 BFGS: 83 15:26:50 -107.260022 0.1017 BFGS: 84 15:26:50 -107.260142 0.1216 BFGS: 85 15:26:50 -107.260548 0.1096 BFGS: 86 15:26:50 -107.260694 0.0438 BFGS: 87 15:26:50 -107.260767 0.0384 BFGS: 88 15:26:50 -107.260787 0.0303 BFGS: 89 15:26:50 -107.260813 0.0179 BFGS: 90 15:26:50 -107.260828 0.0101 BFGS: 91 15:26:50 -107.260832 0.0022 BFGS: 92 15:26:50 -107.260832 0.0004 BFGS: 93 15:26:50 -107.260832 0.0001 BFGS: 94 15:26:50 -107.260832 0.0000 BFGS: 95 15:26:50 -107.260832 0.0000 BFGS: 96 15:26:50 -107.260832 0.0000 BFGS: 97 15:26:50 -107.260832 0.0000 BFGS: 98 15:26:50 -107.260832 0.0000 BFGS: 99 15:26:50 -107.260832 0.0000 BFGS: 100 15:26:50 -107.260832 0.0000 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