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 11:19:45 -341.644468 0.278773 BFGS: 1 11:19:45 -341.659496 0.258781 BFGS: 2 11:19:45 -341.673500 0.243219 BFGS: 3 11:19:45 -341.679055 0.237864 BFGS: 4 11:19:46 -341.690458 0.221944 BFGS: 5 11:19:46 -341.702061 0.209191 BFGS: 6 11:19:46 -341.721269 0.300880 BFGS: 7 11:19:46 -341.740228 0.335507 BFGS: 8 11:19:46 -341.758739 0.303870 BFGS: 9 11:19:46 -341.774382 0.203221 BFGS: 10 11:19:46 -341.782779 0.114835 BFGS: 11 11:19:46 -341.784857 0.098125 BFGS: 12 11:19:46 -341.787116 0.057510 BFGS: 13 11:19:46 -341.787739 0.044747 BFGS: 14 11:19:46 -341.788179 0.030977 BFGS: 15 11:19:46 -341.788357 0.025767 BFGS: 16 11:19:47 -341.788455 0.018092 BFGS: 17 11:19:47 -341.788491 0.010222 BFGS: 18 11:19:47 -341.788507 0.006224 BFGS: 19 11:19:47 -341.788516 0.006050 BFGS: 20 11:19:47 -341.788522 0.003850 BFGS: 21 11:19:47 -341.788526 0.003022 BFGS: 22 11:19:47 -341.788528 0.002183 BFGS: 23 11:19:47 -341.788529 0.002249 BFGS: 24 11:19:47 -341.788530 0.002247 BFGS: 25 11:19:47 -341.788531 0.002173 BFGS: 26 11:19:47 -341.788532 0.002039 BFGS: 27 11:19:48 -341.788533 0.002492 BFGS: 28 11:19:48 -341.788535 0.002044 BFGS: 29 11:19:48 -341.788536 0.001761 BFGS: 30 11:19:48 -341.788536 0.001605 BFGS: 31 11:19:48 -341.788537 0.001572 BFGS: 32 11:19:48 -341.788538 0.001585 BFGS: 33 11:19:48 -341.788539 0.001645 BFGS: 34 11:19:48 -341.788540 0.002563 BFGS: 35 11:19:48 -341.788542 0.003129 BFGS: 36 11:19:48 -341.788543 0.002555 BFGS: 37 11:19:48 -341.788544 0.001298 BFGS: 38 11:19:49 -341.788544 0.001071 BFGS: 39 11:19:49 -341.788544 0.001423 BFGS: 40 11:19:49 -341.788545 0.001343 BFGS: 41 11:19:49 -341.788545 0.001132 BFGS: 42 11:19:49 -341.788545 0.000813 BFGS: 43 11:19:49 -341.788546 0.000742 BFGS: 44 11:19:49 -341.788546 0.000606 BFGS: 45 11:19:49 -341.788546 0.000380 BFGS: 46 11:19:49 -341.788546 0.000230 BFGS: 47 11:19:49 -341.788546 0.000113 BFGS: 48 11:19:49 -341.788546 0.000109 BFGS: 49 11:19:50 -341.788546 0.000141 BFGS: 50 11:19:50 -341.788546 0.000235 BFGS: 51 11:19:50 -341.788546 0.000360 BFGS: 52 11:19:50 -341.788546 0.000472 BFGS: 53 11:19:50 -341.788546 0.000472 BFGS: 54 11:19:50 -341.788546 0.000296 BFGS: 55 11:19:50 -341.788546 0.000129 BFGS: 56 11:19:50 -341.788546 0.000131 BFGS: 57 11:19:50 -341.788546 0.000139 BFGS: 58 11:19:50 -341.788546 0.000125 BFGS: 59 11:19:50 -341.788546 0.000090 BFGS: 60 11:19:51 -341.788546 0.000063 BFGS: 61 11:19:51 -341.788546 0.000049 BFGS: 62 11:19:51 -341.788546 0.000082 BFGS: 63 11:19:51 -341.788546 0.000122 BFGS: 64 11:19:51 -341.788546 0.000133 BFGS: 65 11:19:51 -341.788546 0.000094 BFGS: 66 11:19:51 -341.788546 0.000063 BFGS: 67 11:19:51 -341.788546 0.000039 BFGS: 68 11:19:51 -341.788546 0.000022 BFGS: 69 11:19:51 -341.788546 0.000011 BFGS: 70 11:19:51 -341.788546 0.000006 BFGS: 71 11:19:51 -341.788546 0.000005 BFGS: 72 11:19:52 -341.788546 0.000006 BFGS: 73 11:19:52 -341.788546 0.000006 BFGS: 74 11:19:52 -341.788546 0.000006 BFGS: 75 11:19:52 -341.788546 0.000005 BFGS: 76 11:19:52 -341.788546 0.000004 BFGS: 77 11:19:52 -341.788546 0.000003 BFGS: 78 11:19:52 -341.788546 0.000002 BFGS: 79 11:19:52 -341.788546 0.000002 BFGS: 80 11:19:52 -341.788546 0.000001 BFGS: 81 11:19:52 -341.788546 0.000001 BFGS: 82 11:19:52 -341.788546 0.000001 BFGS: 83 11:19:53 -341.788546 0.000001 BFGS: 84 11:19:53 -341.788546 0.000001 BFGS: 85 11:19:53 -341.788546 0.000001 BFGS: 86 11:19:53 -341.788546 0.000001 BFGS: 87 11:19:53 -341.788546 0.000001 BFGS: 88 11:19:53 -341.788546 0.000000 BFGS: 89 11:19:53 -341.788546 0.000000 BFGS: 90 11:19:53 -341.788546 0.000000 BFGS: 91 11:19:53 -341.788546 0.000000 BFGS: 92 11:19:53 -341.788546 0.000000 BFGS: 93 11:19:53 -341.788546 0.000000 BFGS: 94 11:19:54 -341.788546 0.000000 BFGS: 95 11:19:54 -341.788546 0.000000 BFGS: 96 11:19:54 -341.788546 0.000000 BFGS: 97 11:19:54 -341.788546 0.000000 BFGS: 98 11:19:54 -341.788546 0.000000 BFGS: 99 11:19:54 -341.788546 0.000000 BFGS: 100 11:19:54 -341.788546 0.000000 BFGS: 101 11:19:54 -341.788546 0.000000 BFGS: 102 11:19:54 -341.788546 0.000000 BFGS: 103 11:19:54 -341.788546 0.000000 BFGS: 104 11:19:54 -341.788546 0.000000 BFGS: 105 11:19:54 -341.788546 0.000000 BFGS: 106 11:19:55 -341.788546 0.000000 BFGS: 107 11:19:55 -341.788546 0.000000 BFGS: 108 11:19:55 -341.788546 0.000000 BFGS: 109 11:19:55 -341.788546 0.000000 BFGS: 110 11:19:55 -341.788546 0.000000 BFGS: 111 11:19:55 -341.788546 0.000000 BFGS: 112 11:19:55 -341.788546 0.000000 BFGS: 113 11:19:55 -341.788546 0.000000 BFGS: 114 11:19:55 -341.788546 0.000000 BFGS: 115 11:19:55 -341.788546 0.000000 BFGS: 116 11:19:55 -341.788546 0.000000 BFGS: 117 11:19:56 -341.788546 0.000000 BFGS: 118 11:19:56 -341.788546 0.000000 BFGS: 119 11:19:56 -341.788546 0.000000 BFGS: 120 11:19:56 -341.788546 0.000000 BFGS: 121 11:19:56 -341.788546 0.000000 BFGS: 122 11:19:56 -341.788546 0.000000 BFGS: 123 11:19:56 -341.788546 0.000000 BFGS: 124 11:19:56 -341.788546 0.000000 BFGS: 125 11:19:56 -341.788546 0.000000 BFGS: 126 11:19:56 -341.788546 0.000000 BFGS: 127 11:19:56 -341.788546 0.000000 BFGS: 128 11:19:57 -341.788546 0.000000 BFGS: 129 11:19:57 -341.788546 0.000000 BFGS: 130 11:19:57 -341.788546 0.000000 BFGS: 131 11:19:57 -341.788546 0.000000 BFGS: 132 11:19:57 -341.788546 0.000000 BFGS: 133 11:19:57 -341.788546 0.000000 BFGS: 134 11:19:57 -341.788546 0.000000 BFGS: 135 11:19:58 -341.788546 0.000000 BFGS: 136 11:19:58 -341.788546 0.000000 BFGS: 137 11:19:58 -341.788546 0.000000 BFGS: 138 11:19:58 -341.788546 0.000000 BFGS: 139 11:19:58 -341.788546 0.000000 BFGS: 140 11:19:58 -341.788546 0.000000 BFGS: 141 11:19:58 -341.788546 0.000000 BFGS: 142 11:19:59 -341.788546 0.000000 BFGS: 143 11:19:59 -341.788546 0.000000 BFGS: 144 11:19:59 -341.788546 0.000000 BFGS: 145 11:19:59 -341.788546 0.000000 BFGS: 146 11:19:59 -341.788546 0.000000 BFGS: 147 11:19:59 -341.788546 0.000000 BFGS: 148 11:19:59 -341.788546 0.000000 Minimization converged after 148 steps. Maximum force component: 9.611183626745403e-09 eV/Angstrom Maximum stress component: 9.598058838328008e-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] [2.12152241e-35 0.00000000e+00 1.01784296e-01] [0.00000000e+00 9.66256356e-36 2.49922435e-01] [0.00000000e+00 4.14386631e-36 9.53794160e-01] [0.00000000e+00 2.20797106e-36 3.61047648e-01] [5.12228742e-37 0.00000000e+00 8.05552846e-01] [0.00000000e+00 8.01686956e-36 4.72173885e-01] [1.21710726e-35 0.00000000e+00 6.94426264e-01] [0.00000000e+00 2.82888685e-35 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] [2.35391022e-36 0.00000000e+00 2.22231556e-01] [0.00000000e+00 2.65735108e-36 3.33352174e-01] [0.00000000e+00 3.07374075e-36 7.39725954e-02] [1.05944445e-36 0.00000000e+00 4.44478361e-01] [0.00000000e+00 1.75515450e-37 9.99974101e-01] [1.14777809e-36 0.00000000e+00 5.55604532e-01] [0.00000000e+00 6.56683491e-36 6.66730788e-01] [0.00000000e+00 1.08089614e-36 7.77856693e-01] [0.00000000e+00 6.81931173e-38 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([[3.0761033196642553, 2.5801191245844574e-20, 9.89390327981022e-43], [-1.5380516598321277, 2.6639836194948807, 1.1496827243441413e-40], [2.186462533943858e-41, -4.607873594671121e-38, 67.92953743628094]]) forces = [[ 3.09357221e-51 -6.51956732e-48 9.61118363e-09] [-2.01769392e-51 4.25220116e-48 -6.26861940e-09] [ 7.79756542e-52 -1.64330261e-48 2.42256615e-09] [-4.04436275e-31 3.50252088e-31 -9.70431735e-10] [ 2.92905098e-52 -6.17284607e-49 9.10004516e-10] [ 8.32486801e-52 -1.75442931e-48 2.58638977e-09] [ 3.00408944e-52 -6.33098634e-49 9.33317645e-10] [ 1.24229311e-51 -2.61807808e-48 3.85958576e-09] [-7.28825468e-52 1.53596761e-48 -2.26433228e-09] [ 4.04436275e-31 -3.50252088e-31 -9.77133263e-10] [ 3.23549020e-30 -2.80201671e-30 4.83769869e-09] [ 1.79761875e-51 -3.78840243e-48 5.58488464e-09] [-6.06654412e-31 7.00504177e-31 -3.64568364e-09] [-1.75477019e-51 3.69810097e-48 -5.45176171e-09] [-2.85245304e-51 6.01141928e-48 -8.86206886e-09] [ 4.04436275e-31 -3.50252088e-31 5.48851187e-09] [ 1.62492297e-51 -3.42445367e-48 5.04834929e-09] [-8.17898823e-53 1.72368579e-49 -2.54106750e-10] [ 6.49804551e-52 -1.36943450e-48 2.01882822e-09] [ 2.43212313e-54 -5.12559248e-51 7.55617791e-12] [ 3.23549020e-30 -2.80201671e-30 -1.78620452e-09] [ 1.78204100e-51 -3.75557301e-48 5.53648732e-09] [-1.25925022e-51 2.65381444e-48 -3.91226851e-09] [ 9.22853361e-52 -1.94487286e-48 2.86714275e-09] [-1.25704391e-51 2.64916473e-48 -3.90541388e-09] [-4.77996100e-52 1.00735575e-48 -1.48504964e-09] [-3.06481541e-51 6.45896363e-48 -9.52184132e-09] [-4.04436275e-31 3.50252088e-31 -6.30338004e-10] [ 1.51915306e-51 -3.20154824e-48 4.71974082e-09] [-2.11290907e-51 4.45286291e-48 -6.56443611e-09] [ 4.04436275e-31 -3.50252088e-31 -2.19675256e-09] [ 2.09541237e-51 -4.41598937e-48 6.51007692e-09] [ 1.73165165e-52 -3.64937967e-49 5.37993650e-10] [-4.04436275e-31 3.50252088e-31 1.18906662e-09] [ 4.61325586e-52 -9.72223376e-49 1.43325729e-09] [-2.72118914e-51 5.73478640e-48 -8.45425507e-09] [ 1.31120996e-51 -2.76331731e-48 4.07369827e-09] [ 4.04436275e-31 -3.50252088e-31 5.49151269e-09] [ 8.08872550e-31 -7.00504177e-31 4.83159923e-09] [ 3.23549020e-30 -2.80201671e-30 -4.56178983e-09] [-1.28108903e-51 2.69983878e-48 -3.98011785e-09] [ 1.01109069e-31 -2.20929210e-48 3.25820133e-09] [-3.23549020e-30 2.80201671e-30 -3.23650624e-09] [-2.23819951e-51 4.71690699e-48 -6.95369140e-09] [ 5.66797825e-52 -1.19450148e-48 1.76094095e-09] [-1.43074201e-51 3.01522584e-48 -4.44506326e-09] [ 3.23549020e-30 -2.80201671e-30 4.62900740e-09] [ 1.32184641e-51 -2.78573316e-48 4.10674383e-09] [ 2.66391682e-51 -5.61408750e-48 8.27632007e-09] [ 5.22967650e-52 -1.10213131e-48 1.62476832e-09] [-9.10908227e-52 1.91969901e-48 -2.83003132e-09] [-2.47784147e-51 5.22194187e-48 -7.69821673e-09] [-2.57562354e-51 5.42801328e-48 -8.00200839e-09] [-3.23549020e-30 2.80201671e-30 4.70269024e-09]] stress = [ 9.59805884e-12 9.59805884e-12 9.43508700e-13 -7.58731630e-49 -2.65076934e-49 1.28843181e-27] energy per atom = -6.329417518795436 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0