element(s): ['C', 'Si'] AFLOW prototype label: AB_hP54_156_9a9b9c_9a9b9c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '22.083123', '0.027737996', '0.10185281', '0.25006394', '0.95367302', '0.36117442', '0.80561884', '0.4722888', '0.69450991', '0.58340023', '0.22221393', '0.33332381', '0.07407983', '0.44443225', '0.99998277', '0.55554715', '0.66665413', '0.77776987', '0.92589232', '0.65737804', '0.5092664', '0.73148577', '0.43515581', '0.8796954', '0.13885487', '0.99080585', '0.28704109', '0.21292166', '0.96295221', '0.70370561', '0.2592665', '0.40737461', '0.85184069', '0.48148442', '0.62959668', '0.11108069', '0.18517325', '0.76848619', '0.064877279', '0.17598852', '0.32404073', '0.39815432', '0.54626724', '0.62037798', '0.84255183', '0.91667359', '0.5925992', '0.51848559', '0.74070728', '0.037026739', '0.81479934', '0.370376', '0.88889355', '0.1481435', '0.29626557'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.027738 ] [0. 0. 0.10185281] [0. 0. 0.25006394] [0. 0. 0.95367302] [0. 0. 0.36117442] [0. 0. 0.80561884] [0. 0. 0.4722888 ] [0. 0. 0.69450991] [0. 0. 0.58340023] [0.66666667 0.33333333 0.65737804] [0.66666667 0.33333333 0.5092664 ] [0.66666667 0.33333333 0.73148577] [0.66666667 0.33333333 0.43515581] [0.66666667 0.33333333 0.8796954 ] [0.66666667 0.33333333 0.13885487] [0.66666667 0.33333333 0.99080585] [0.66666667 0.33333333 0.28704109] [0.66666667 0.33333333 0.21292166] [0.33333333 0.66666667 0.76848619] [0.33333333 0.66666667 0.06487728] [0.33333333 0.66666667 0.17598852] [0.33333333 0.66666667 0.32404073] [0.33333333 0.66666667 0.39815432] [0.33333333 0.66666667 0.54626724] [0.33333333 0.66666667 0.62037798] [0.33333333 0.66666667 0.84255183] [0.33333333 0.66666667 0.91667359] [0. 0. 0.22221393] [0. 0. 0.33332381] [0. 0. 0.07407983] [0. 0. 0.44443225] [0. 0. 0.99998277] [0. 0. 0.55554715] [0. 0. 0.66665413] [0. 0. 0.77776987] [0. 0. 0.92589232] [0.66666667 0.33333333 0.96295221] [0.66666667 0.33333333 0.70370561] [0.66666667 0.33333333 0.2592665 ] [0.66666667 0.33333333 0.40737461] [0.66666667 0.33333333 0.85184069] [0.66666667 0.33333333 0.48148442] [0.66666667 0.33333333 0.62959668] [0.66666667 0.33333333 0.11108069] [0.66666667 0.33333333 0.18517325] [0.33333333 0.66666667 0.5925992 ] [0.33333333 0.66666667 0.51848559] [0.33333333 0.66666667 0.74070728] [0.33333333 0.66666667 0.03702674] [0.33333333 0.66666667 0.81479934] [0.33333333 0.66666667 0.370376 ] [0.33333333 0.66666667 0.88889355] [0.33333333 0.66666667 0.1481435 ] [0.33333333 0.66666667 0.29626557]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 68.3296]] ========================================= Step Time Energy fmax BFGS: 0 13:09:24 -341.644468 0.278773 BFGS: 1 13:09:25 -341.659496 0.258781 BFGS: 2 13:09:25 -341.673500 0.243219 BFGS: 3 13:09:26 -341.679055 0.237864 BFGS: 4 13:09:26 -341.690458 0.221944 BFGS: 5 13:09:26 -341.702061 0.209191 BFGS: 6 13:09:27 -341.721269 0.300880 BFGS: 7 13:09:27 -341.740228 0.335507 BFGS: 8 13:09:27 -341.758739 0.303870 BFGS: 9 13:09:28 -341.774382 0.203221 BFGS: 10 13:09:28 -341.782779 0.114835 BFGS: 11 13:09:28 -341.784857 0.098125 BFGS: 12 13:09:28 -341.787116 0.057510 BFGS: 13 13:09:29 -341.787739 0.044747 BFGS: 14 13:09:29 -341.788179 0.030977 BFGS: 15 13:09:29 -341.788357 0.025767 BFGS: 16 13:09:29 -341.788455 0.018092 BFGS: 17 13:09:29 -341.788491 0.010222 BFGS: 18 13:09:30 -341.788507 0.006224 BFGS: 19 13:09:30 -341.788516 0.006050 BFGS: 20 13:09:30 -341.788522 0.003850 BFGS: 21 13:09:30 -341.788526 0.003022 BFGS: 22 13:09:30 -341.788528 0.002183 BFGS: 23 13:09:30 -341.788529 0.002249 BFGS: 24 13:09:30 -341.788530 0.002247 BFGS: 25 13:09:31 -341.788531 0.002173 BFGS: 26 13:09:32 -341.788532 0.002039 BFGS: 27 13:09:32 -341.788533 0.002492 BFGS: 28 13:09:33 -341.788535 0.002044 BFGS: 29 13:09:33 -341.788536 0.001761 BFGS: 30 13:09:33 -341.788536 0.001605 BFGS: 31 13:09:34 -341.788537 0.001572 BFGS: 32 13:09:34 -341.788538 0.001585 BFGS: 33 13:09:35 -341.788539 0.001645 BFGS: 34 13:09:35 -341.788540 0.002563 BFGS: 35 13:09:36 -341.788542 0.003129 BFGS: 36 13:09:36 -341.788543 0.002555 BFGS: 37 13:09:36 -341.788544 0.001298 BFGS: 38 13:09:37 -341.788544 0.001071 BFGS: 39 13:09:38 -341.788544 0.001423 BFGS: 40 13:09:38 -341.788545 0.001343 BFGS: 41 13:09:38 -341.788545 0.001132 BFGS: 42 13:09:39 -341.788545 0.000813 BFGS: 43 13:09:39 -341.788546 0.000742 BFGS: 44 13:09:40 -341.788546 0.000606 BFGS: 45 13:09:40 -341.788546 0.000380 BFGS: 46 13:09:41 -341.788546 0.000230 BFGS: 47 13:09:41 -341.788546 0.000113 BFGS: 48 13:09:41 -341.788546 0.000109 BFGS: 49 13:09:42 -341.788546 0.000141 BFGS: 50 13:09:42 -341.788546 0.000235 BFGS: 51 13:09:42 -341.788546 0.000360 BFGS: 52 13:09:42 -341.788546 0.000472 BFGS: 53 13:09:42 -341.788546 0.000472 BFGS: 54 13:09:42 -341.788546 0.000296 BFGS: 55 13:09:42 -341.788546 0.000129 BFGS: 56 13:09:43 -341.788546 0.000131 BFGS: 57 13:09:43 -341.788546 0.000139 BFGS: 58 13:09:43 -341.788546 0.000125 BFGS: 59 13:09:43 -341.788546 0.000090 BFGS: 60 13:09:43 -341.788546 0.000063 BFGS: 61 13:09:43 -341.788546 0.000049 BFGS: 62 13:09:44 -341.788546 0.000082 BFGS: 63 13:09:44 -341.788546 0.000122 BFGS: 64 13:09:44 -341.788546 0.000133 BFGS: 65 13:09:44 -341.788546 0.000094 BFGS: 66 13:09:44 -341.788546 0.000063 BFGS: 67 13:09:44 -341.788546 0.000039 BFGS: 68 13:09:44 -341.788546 0.000022 BFGS: 69 13:09:44 -341.788546 0.000011 BFGS: 70 13:09:45 -341.788546 0.000006 BFGS: 71 13:09:45 -341.788546 0.000005 BFGS: 72 13:09:45 -341.788546 0.000006 BFGS: 73 13:09:45 -341.788546 0.000006 BFGS: 74 13:09:45 -341.788546 0.000006 BFGS: 75 13:09:45 -341.788546 0.000005 BFGS: 76 13:09:45 -341.788546 0.000004 BFGS: 77 13:09:45 -341.788546 0.000003 BFGS: 78 13:09:45 -341.788546 0.000002 BFGS: 79 13:09:45 -341.788546 0.000002 BFGS: 80 13:09:46 -341.788546 0.000001 BFGS: 81 13:09:46 -341.788546 0.000001 BFGS: 82 13:09:46 -341.788546 0.000001 BFGS: 83 13:09:46 -341.788546 0.000001 BFGS: 84 13:09:46 -341.788546 0.000001 BFGS: 85 13:09:47 -341.788546 0.000001 BFGS: 86 13:09:48 -341.788546 0.000001 BFGS: 87 13:09:48 -341.788546 0.000001 BFGS: 88 13:09:48 -341.788546 0.000000 BFGS: 89 13:09:48 -341.788546 0.000000 BFGS: 90 13:09:48 -341.788546 0.000000 BFGS: 91 13:09:48 -341.788546 0.000000 BFGS: 92 13:09:48 -341.788546 0.000000 BFGS: 93 13:09:48 -341.788546 0.000000 BFGS: 94 13:09:48 -341.788546 0.000000 BFGS: 95 13:09:48 -341.788546 0.000000 BFGS: 96 13:09:48 -341.788546 0.000000 BFGS: 97 13:09:49 -341.788546 0.000000 BFGS: 98 13:09:49 -341.788546 0.000000 BFGS: 99 13:09:49 -341.788546 0.000000 BFGS: 100 13:09:50 -341.788546 0.000000 BFGS: 101 13:09:50 -341.788546 0.000000 BFGS: 102 13:09:50 -341.788546 0.000000 BFGS: 103 13:09:51 -341.788546 0.000000 BFGS: 104 13:09:51 -341.788546 0.000000 BFGS: 105 13:09:51 -341.788546 0.000000 BFGS: 106 13:09:51 -341.788546 0.000000 BFGS: 107 13:09:51 -341.788546 0.000000 BFGS: 108 13:09:51 -341.788546 0.000000 BFGS: 109 13:09:51 -341.788546 0.000000 BFGS: 110 13:09:51 -341.788546 0.000000 BFGS: 111 13:09:52 -341.788546 0.000000 BFGS: 112 13:09:52 -341.788546 0.000000 BFGS: 113 13:09:52 -341.788546 0.000000 BFGS: 114 13:09:52 -341.788546 0.000000 BFGS: 115 13:09:52 -341.788546 0.000000 BFGS: 116 13:09:52 -341.788546 0.000000 BFGS: 117 13:09:52 -341.788546 0.000000 BFGS: 118 13:09:52 -341.788546 0.000000 BFGS: 119 13:09:52 -341.788546 0.000000 BFGS: 120 13:09:52 -341.788546 0.000000 BFGS: 121 13:09:52 -341.788546 0.000000 BFGS: 122 13:09:52 -341.788546 0.000000 BFGS: 123 13:09:52 -341.788546 0.000000 BFGS: 124 13:09:52 -341.788546 0.000000 BFGS: 125 13:09:52 -341.788546 0.000000 BFGS: 126 13:09:52 -341.788546 0.000000 BFGS: 127 13:09:52 -341.788546 0.000000 BFGS: 128 13:09:52 -341.788546 0.000000 BFGS: 129 13:09:53 -341.788546 0.000000 BFGS: 130 13:09:53 -341.788546 0.000000 BFGS: 131 13:09:53 -341.788546 0.000000 BFGS: 132 13:09:54 -341.788546 0.000000 BFGS: 133 13:09:54 -341.788546 0.000000 BFGS: 134 13:09:54 -341.788546 0.000000 BFGS: 135 13:09:54 -341.788546 0.000000 BFGS: 136 13:09:55 -341.788546 0.000000 BFGS: 137 13:09:55 -341.788546 0.000000 BFGS: 138 13:09:55 -341.788546 0.000000 BFGS: 139 13:09:56 -341.788546 0.000000 BFGS: 140 13:09:56 -341.788546 0.000000 BFGS: 141 13:09:56 -341.788546 0.000000 BFGS: 142 13:09:56 -341.788546 0.000000 BFGS: 143 13:09:57 -341.788546 0.000000 BFGS: 144 13:09:57 -341.788546 0.000000 BFGS: 145 13:09:57 -341.788546 0.000000 BFGS: 146 13:09:57 -341.788546 0.000000 BFGS: 147 13:09:57 -341.788546 0.000000 BFGS: 148 13:09:57 -341.788546 0.000000 Minimization converged after 148 steps. Maximum force component: 9.610840567830793e-09 eV/Angstrom Maximum stress component: 9.59682184064509e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.77973143e-02] [0.00000000e+00 8.80543607e-36 1.01784296e-01] [0.00000000e+00 3.04962427e-35 2.49922435e-01] [1.75491488e-36 0.00000000e+00 9.53794160e-01] [0.00000000e+00 1.37209271e-35 3.61047648e-01] [0.00000000e+00 0.00000000e+00 8.05552846e-01] [6.02854856e-36 0.00000000e+00 4.72173885e-01] [0.00000000e+00 2.01608657e-36 6.94426264e-01] [1.50148521e-36 0.00000000e+00 5.83300057e-01] [6.66666667e-01 3.33333333e-01 6.57502480e-01] [6.66666667e-01 3.33333333e-01 5.09202908e-01] [6.66666667e-01 3.33333333e-01 7.31455403e-01] [6.66666667e-01 3.33333333e-01 4.35250126e-01] [6.66666667e-01 3.33333333e-01 8.79592264e-01] [6.66666667e-01 3.33333333e-01 1.38959265e-01] [6.66666667e-01 3.33333333e-01 9.90717884e-01] [6.66666667e-01 3.33333333e-01 2.86949249e-01] [6.66666667e-01 3.33333333e-01 2.12962411e-01] [3.33333333e-01 6.66666667e-01 7.68629168e-01] [3.33333333e-01 6.66666667e-01 6.47573660e-02] [3.33333333e-01 6.66666667e-01 1.75882988e-01] [3.33333333e-01 6.66666667e-01 3.24123844e-01] [3.33333333e-01 6.66666667e-01 3.98076726e-01] [3.33333333e-01 6.66666667e-01 5.46376300e-01] [3.33333333e-01 6.66666667e-01 6.20329081e-01] [3.33333333e-01 6.66666667e-01 8.42632220e-01] [3.33333333e-01 6.66666667e-01 9.16619191e-01] [8.33183232e-37 0.00000000e+00 2.22231556e-01] [2.11168083e-36 0.00000000e+00 3.33352174e-01] [0.00000000e+00 7.92624038e-37 7.39725954e-02] [0.00000000e+00 2.34889991e-36 4.44478361e-01] [1.37187108e-36 0.00000000e+00 9.99974101e-01] [5.00606827e-37 0.00000000e+00 5.55604532e-01] [0.00000000e+00 0.00000000e+00 6.66730788e-01] [5.40125537e-37 0.00000000e+00 7.77856693e-01] [0.00000000e+00 6.59556377e-36 9.26005282e-01] [6.66666667e-01 3.33333333e-01 9.63021782e-01] [6.66666667e-01 3.33333333e-01 7.03642906e-01] [6.66666667e-01 3.33333333e-01 2.59137531e-01] [6.66666667e-01 3.33333333e-01 4.07459829e-01] [6.66666667e-01 3.33333333e-01 8.51901430e-01] [6.66666667e-01 3.33333333e-01 4.81390394e-01] [6.66666667e-01 3.33333333e-01 6.29712186e-01] [6.66666667e-01 3.33333333e-01 1.11170387e-01] [6.66666667e-01 3.33333333e-01 1.85139190e-01] [3.33333333e-01 6.66666667e-01 5.92516570e-01] [3.33333333e-01 6.66666667e-01 5.18585999e-01] [3.33333333e-01 6.66666667e-01 7.40840023e-01] [3.33333333e-01 6.66666667e-01 3.70665353e-02] [3.33333333e-01 6.66666667e-01 8.14808991e-01] [3.33333333e-01 6.66666667e-01 3.70264228e-01] [3.33333333e-01 6.66666667e-01 8.88807489e-01] [3.33333333e-01 6.66666667e-01 1.48186883e-01] [3.33333333e-01 6.66666667e-01 2.96333812e-01]] cellpar = Cell([[3.076103319664245, 6.411537940731662e-20, 1.4236197476792217e-29], [-1.5380516598321226, 2.663983619494886, 2.847239495298856e-29], [3.143860281345367e-28, 9.07554290345356e-28, 67.92953743628104]]) forces = [[-3.23549015e-30 2.80201683e-30 9.61084057e-09] [-2.90117501e-38 -8.37497088e-38 -6.26858254e-09] [ 1.12114204e-38 3.23645830e-38 2.42245690e-09] [-4.49046441e-39 -1.29628542e-38 -9.70256764e-10] [ 4.21323348e-39 1.21625574e-38 9.10355347e-10] [ 3.23549021e-30 -2.80201667e-30 2.58606558e-09] [ 4.32059197e-39 1.24724747e-38 9.33552347e-10] [ 1.78607843e-38 5.15596430e-38 3.85918808e-09] [-3.23549021e-30 2.80201668e-30 -2.26389352e-09] [-4.52498211e-39 -1.30624982e-38 -9.77715020e-10] [ 2.23898626e-38 6.46339659e-38 4.83778817e-09] [ 2.58457611e-38 7.46102858e-38 5.58450580e-09] [-1.68740156e-38 -4.87110874e-38 -3.64597652e-09] [-2.52326614e-38 -7.28404192e-38 -5.45203305e-09] [-4.10147573e-38 -1.18399406e-37 -8.86207796e-09] [ 2.54063615e-38 7.33418484e-38 5.48956453e-09] [ 2.33648592e-38 6.74485388e-38 5.04845615e-09] [-1.17588956e-39 -3.39450076e-39 -2.54075011e-10] [ 3.23549021e-30 -2.80201668e-30 2.01889105e-09] [-3.23549020e-30 2.80201671e-30 7.49755813e-12] [-8.26656067e-39 -2.38635052e-38 -1.78615966e-09] [ 2.56235790e-38 7.39689013e-38 5.53649881e-09] [-1.81078886e-38 -5.22729719e-38 -3.91258004e-09] [-3.23549019e-30 2.80201674e-30 2.86716162e-09] [-1.80752371e-38 -5.21787151e-38 -3.90552501e-09] [-6.87553498e-39 -1.98479599e-38 -1.48560009e-09] [-4.40686599e-38 -1.27215263e-37 -9.52193613e-09] [-2.91717078e-39 -8.42114669e-39 -6.30314467e-10] [ 2.18422849e-38 6.30532455e-38 4.71947281e-09] [-3.23549023e-30 2.80201662e-30 -6.56446142e-09] [-1.01658379e-38 -2.93462463e-38 -2.19653740e-09] [ 3.01281880e-38 8.69725874e-38 6.50981180e-09] [ 2.49018673e-39 7.18854990e-39 5.38055822e-10] [ 5.50583095e-39 1.58939649e-38 1.18964749e-09] [ 6.63353238e-39 1.91493585e-38 1.43331047e-09] [-3.91264101e-38 -1.12948217e-37 -8.45406189e-09] [ 1.88508367e-38 5.44176783e-38 4.07310918e-09] [ 2.54181782e-38 7.33759602e-38 5.49211776e-09] [ 2.23611388e-38 6.45510474e-38 4.83158180e-09] [-2.11119374e-38 -6.09449136e-38 -4.56166627e-09] [-1.84167955e-38 -5.31647093e-38 -3.97932570e-09] [ 1.50787246e-38 4.35285285e-38 3.25806714e-09] [-1.49775030e-38 -4.32363270e-38 -3.23619614e-09] [-3.21821151e-38 -9.29017642e-38 -6.95360480e-09] [ 8.14959366e-39 2.35258505e-38 1.76088655e-09] [-2.05736056e-38 -5.93908837e-38 -4.44534867e-09] [ 2.14227986e-38 6.18422928e-38 4.62883420e-09] [ 1.90056834e-38 5.48646821e-38 4.10656698e-09] [ 3.83040128e-38 1.10574161e-37 8.27636612e-09] [-3.23549019e-30 2.80201673e-30 1.62518887e-09] [-1.30971111e-38 -3.78081032e-38 -2.82989898e-09] [-3.56294357e-38 -1.02853321e-37 -7.69846897e-09] [-3.70349512e-38 -1.06910695e-37 -8.00215938e-09] [ 2.17644374e-38 6.28285191e-38 4.70265227e-09]] stress = [ 9.59682184e-12 9.59682184e-12 9.43674251e-13 -3.98139195e-36 -1.37919463e-36 -3.99815169e-28] energy per atom = -6.329417518795406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0