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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 -342.173793 0.239241 BFGS: 1 13:09:24 -342.181324 0.182510 BFGS: 2 13:09:25 -342.183521 0.175920 BFGS: 3 13:09:25 -342.187867 0.165401 BFGS: 4 13:09:25 -342.191658 0.156209 BFGS: 5 13:09:26 -342.199279 0.152208 BFGS: 6 13:09:26 -342.209032 0.138378 BFGS: 7 13:09:26 -342.218594 0.141939 BFGS: 8 13:09:26 -342.226657 0.103212 BFGS: 9 13:09:27 -342.228999 0.047933 BFGS: 10 13:09:27 -342.229541 0.031391 BFGS: 11 13:09:27 -342.229719 0.021449 BFGS: 12 13:09:27 -342.229803 0.013853 BFGS: 13 13:09:28 -342.229845 0.011043 BFGS: 14 13:09:28 -342.229867 0.010198 BFGS: 15 13:09:28 -342.229883 0.009526 BFGS: 16 13:09:28 -342.229897 0.009183 BFGS: 17 13:09:28 -342.229909 0.009109 BFGS: 18 13:09:28 -342.229920 0.009067 BFGS: 19 13:09:28 -342.229934 0.008817 BFGS: 20 13:09:28 -342.229955 0.009277 BFGS: 21 13:09:28 -342.229983 0.011513 BFGS: 22 13:09:29 -342.230016 0.013180 BFGS: 23 13:09:29 -342.230048 0.010601 BFGS: 24 13:09:29 -342.230072 0.007475 BFGS: 25 13:09:29 -342.230088 0.007022 BFGS: 26 13:09:30 -342.230096 0.005391 BFGS: 27 13:09:30 -342.230102 0.003496 BFGS: 28 13:09:30 -342.230106 0.003463 BFGS: 29 13:09:30 -342.230108 0.002220 BFGS: 30 13:09:30 -342.230109 0.001338 BFGS: 31 13:09:30 -342.230109 0.001199 BFGS: 32 13:09:30 -342.230110 0.000911 BFGS: 33 13:09:30 -342.230110 0.000614 BFGS: 34 13:09:31 -342.230110 0.000500 BFGS: 35 13:09:31 -342.230110 0.000587 BFGS: 36 13:09:31 -342.230110 0.000557 BFGS: 37 13:09:32 -342.230110 0.000363 BFGS: 38 13:09:32 -342.230110 0.000236 BFGS: 39 13:09:32 -342.230110 0.000141 BFGS: 40 13:09:32 -342.230110 0.000135 BFGS: 41 13:09:33 -342.230110 0.000117 BFGS: 42 13:09:33 -342.230110 0.000112 BFGS: 43 13:09:34 -342.230110 0.000100 BFGS: 44 13:09:34 -342.230110 0.000077 BFGS: 45 13:09:35 -342.230110 0.000069 BFGS: 46 13:09:35 -342.230110 0.000056 BFGS: 47 13:09:36 -342.230110 0.000030 BFGS: 48 13:09:36 -342.230110 0.000015 BFGS: 49 13:09:36 -342.230110 0.000005 BFGS: 50 13:09:36 -342.230110 0.000003 BFGS: 51 13:09:37 -342.230110 0.000005 BFGS: 52 13:09:37 -342.230110 0.000009 BFGS: 53 13:09:37 -342.230110 0.000014 BFGS: 54 13:09:38 -342.230110 0.000018 BFGS: 55 13:09:38 -342.230110 0.000019 BFGS: 56 13:09:38 -342.230110 0.000011 BFGS: 57 13:09:39 -342.230110 0.000004 BFGS: 58 13:09:39 -342.230110 0.000002 BFGS: 59 13:09:39 -342.230110 0.000002 BFGS: 60 13:09:39 -342.230110 0.000002 BFGS: 61 13:09:39 -342.230110 0.000003 BFGS: 62 13:09:40 -342.230110 0.000004 BFGS: 63 13:09:40 -342.230110 0.000004 BFGS: 64 13:09:40 -342.230110 0.000003 BFGS: 65 13:09:40 -342.230110 0.000002 BFGS: 66 13:09:40 -342.230110 0.000001 BFGS: 67 13:09:40 -342.230110 0.000001 BFGS: 68 13:09:40 -342.230110 0.000001 BFGS: 69 13:09:40 -342.230110 0.000000 BFGS: 70 13:09:41 -342.230110 0.000000 BFGS: 71 13:09:41 -342.230110 0.000000 BFGS: 72 13:09:41 -342.230110 0.000000 BFGS: 73 13:09:41 -342.230110 0.000000 BFGS: 74 13:09:41 -342.230110 0.000000 BFGS: 75 13:09:41 -342.230110 0.000000 BFGS: 76 13:09:41 -342.230110 0.000000 BFGS: 77 13:09:41 -342.230110 0.000000 BFGS: 78 13:09:41 -342.230110 0.000000 BFGS: 79 13:09:41 -342.230110 0.000000 BFGS: 80 13:09:41 -342.230110 0.000000 BFGS: 81 13:09:42 -342.230110 0.000000 BFGS: 82 13:09:42 -342.230110 0.000000 BFGS: 83 13:09:42 -342.230110 0.000000 BFGS: 84 13:09:42 -342.230110 0.000000 BFGS: 85 13:09:42 -342.230110 0.000000 BFGS: 86 13:09:42 -342.230110 0.000000 BFGS: 87 13:09:42 -342.230110 0.000000 BFGS: 88 13:09:42 -342.230110 0.000000 BFGS: 89 13:09:42 -342.230110 0.000000 BFGS: 90 13:09:42 -342.230110 0.000000 BFGS: 91 13:09:42 -342.230110 0.000000 BFGS: 92 13:09:43 -342.230110 0.000000 BFGS: 93 13:09:43 -342.230110 0.000000 BFGS: 94 13:09:43 -342.230110 0.000000 BFGS: 95 13:09:43 -342.230110 0.000000 Minimization converged after 95 steps. Maximum force component: 9.161791699057832e-09 eV/Angstrom Maximum stress component: 9.360723354420345e-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 = [[6.23725419e-40 2.20013895e-39 2.77779634e-02] [5.82130705e-35 0.00000000e+00 1.01852037e-01] [0.00000000e+00 3.08019453e-36 2.50000186e-01] [0.00000000e+00 2.54160051e-35 9.53703889e-01] [7.07992721e-37 0.00000000e+00 3.61111297e-01] [0.00000000e+00 8.94136469e-36 8.05555741e-01] [0.00000000e+00 1.40808893e-36 4.72222408e-01] [0.00000000e+00 0.00000000e+00 6.94444630e-01] [0.00000000e+00 0.00000000e+00 5.83333519e-01] [6.66666667e-01 3.33333333e-01 6.57407593e-01] [6.66666667e-01 3.33333333e-01 5.09259445e-01] [6.66666667e-01 3.33333333e-01 7.31481667e-01] [6.66666667e-01 3.33333333e-01 4.35185371e-01] [6.66666667e-01 3.33333333e-01 8.79629815e-01] [6.66666667e-01 3.33333333e-01 1.38889075e-01] [6.66666667e-01 3.33333333e-01 9.90740926e-01] [6.66666667e-01 3.33333333e-01 2.87037223e-01] [6.66666667e-01 3.33333333e-01 2.12963149e-01] [3.33333333e-01 6.66666667e-01 7.68518704e-01] [3.33333333e-01 6.66666667e-01 6.48150004e-02] [3.33333333e-01 6.66666667e-01 1.75926112e-01] [3.33333333e-01 6.66666667e-01 3.24074260e-01] [3.33333333e-01 6.66666667e-01 3.98148334e-01] [3.33333333e-01 6.66666667e-01 5.46296482e-01] [3.33333333e-01 6.66666667e-01 6.20370556e-01] [3.33333333e-01 6.66666667e-01 8.42592778e-01] [3.33333333e-01 6.66666667e-01 9.16666852e-01] [3.80427211e-36 0.00000000e+00 2.22222408e-01] [1.66494057e-37 0.00000000e+00 3.33333519e-01] [0.00000000e+00 2.01092700e-36 7.40742597e-02] [0.00000000e+00 4.15386234e-36 4.44444630e-01] [9.46578187e-37 0.00000000e+00 1.85635429e-07] [0.00000000e+00 1.61930227e-36 5.55555741e-01] [0.00000000e+00 5.66755793e-36 6.66666852e-01] [5.74518168e-37 0.00000000e+00 7.77777963e-01] [8.31877719e-37 0.00000000e+00 9.25926112e-01] [6.66666667e-01 3.33333333e-01 9.62963149e-01] [6.66666667e-01 3.33333333e-01 7.03703889e-01] [6.66666667e-01 3.33333333e-01 2.59259445e-01] [6.66666667e-01 3.33333333e-01 4.07407593e-01] [6.66666667e-01 3.33333333e-01 8.51852037e-01] [6.66666667e-01 3.33333333e-01 4.81481667e-01] [6.66666667e-01 3.33333333e-01 6.29629815e-01] [6.66666667e-01 3.33333333e-01 1.11111297e-01] [6.66666667e-01 3.33333333e-01 1.85185371e-01] [3.33333333e-01 6.66666667e-01 5.92592778e-01] [3.33333333e-01 6.66666667e-01 5.18518704e-01] [3.33333333e-01 6.66666667e-01 7.40740926e-01] [3.33333333e-01 6.66666667e-01 3.70372227e-02] [3.33333333e-01 6.66666667e-01 8.14815000e-01] [3.33333333e-01 6.66666667e-01 3.70370556e-01] [3.33333333e-01 6.66666667e-01 8.88889075e-01] [3.33333333e-01 6.66666667e-01 1.48148334e-01] [3.33333333e-01 6.66666667e-01 2.96296482e-01]] cellpar = Cell([[3.0846778118460887, -5.077778135447506e-19, 1.7401149436702271e-23], [-1.5423389059230443, 2.6714093475489076, 3.4802298873404555e-23], [3.836220009058528e-22, 1.1074213274502853e-21, 68.00297993920896]]) forces = [[-3.26584435e-30 2.74823728e-30 -3.78202748e-09] [ 4.10714098e-32 1.18562948e-31 7.28054765e-09] [ 8.34767330e-31 -6.34213747e-31 4.19057386e-09] [ 3.16143472e-32 9.12627595e-32 5.60413588e-09] [-4.85574229e-32 -1.40173206e-31 -8.60756016e-09] [-2.63429604e-33 -7.60455765e-33 -4.66970040e-10] [-8.26525841e-31 6.58004876e-31 -2.72964148e-09] [-1.97665597e-32 -5.70611428e-32 -3.50393085e-09] [ 3.28643118e-30 -2.68880821e-30 7.43136427e-09] [-4.77839409e-32 -1.37940356e-31 -8.47044843e-09] [-2.71347880e-32 -7.83313857e-32 -4.81006417e-09] [ 2.57310387e-32 7.42791106e-32 4.56122773e-09] [ 3.74892107e-32 1.08222030e-31 6.64554702e-09] [-1.50014046e-32 -4.33053249e-32 -2.65923282e-09] [-2.56078456e-32 -7.39234826e-32 -4.53938982e-09] [ 7.68593218e-31 -8.25241953e-31 -7.53981904e-09] [ 2.35335758e-32 6.79355817e-32 4.17169318e-09] [ 8.11122750e-31 -7.02469772e-31 -7.96638168e-13] [ 2.19500673e-32 6.33643862e-32 3.89099160e-09] [ 2.74663423e-32 7.92885007e-32 4.86883735e-09] [-3.47623072e-32 -1.00350137e-31 -6.16216086e-09] [-2.33396657e-32 -6.73758114e-32 -4.13731959e-09] [-1.59412415e-30 1.48611887e-30 4.98653994e-09] [-8.34818158e-33 -2.40991244e-32 -1.47984532e-09] [-3.22352390e-30 2.87040590e-30 3.71993209e-09] [-4.05344900e-32 -1.17012994e-31 -7.18537025e-09] [ 3.28043068e-30 -2.70613015e-30 6.36768310e-09] [ 8.22231867e-31 -6.70400512e-31 1.96846760e-09] [-3.28846967e-30 2.68292359e-30 -7.79271877e-09] [ 3.29487740e-30 -2.66442607e-30 8.92858872e-09] [ 6.65575722e-33 1.92135161e-32 1.17983672e-09] [-4.31794208e-32 -1.24648251e-31 -7.65422546e-09] [ 3.26625931e-30 -2.74703937e-30 3.85558671e-09] [-4.83371203e-32 -1.39537247e-31 -8.56850810e-09] [-3.22601663e-30 2.86320999e-30 3.27805632e-09] [ 4.34285340e-32 1.25367379e-31 7.69838466e-09] [-4.38033612e-33 -1.26449412e-32 -7.76482862e-10] [ 1.65665069e-32 4.78233862e-32 2.93667161e-09] [ 8.45929698e-31 -6.01990767e-31 6.16927754e-09] [ 5.16839831e-32 1.49198808e-31 9.16179170e-09] [-3.74727259e-32 -1.08174442e-31 -6.64262482e-09] [-1.93862229e-32 -5.59632049e-32 -3.43651021e-09] [-1.69848436e-32 -4.90310201e-32 -3.01082830e-09] [ 8.17843564e-31 -6.83068453e-31 1.19057240e-09] [-1.59180826e-32 -4.59515463e-32 -2.82172828e-09] [ 3.29018376e-30 -2.67797544e-30 8.09656817e-09] [-2.72245080e-32 -7.85903850e-32 -4.82596844e-09] [ 2.18894687e-32 6.31894532e-32 3.88024956e-09] [ 3.24711680e-30 -2.80229904e-30 4.62278340e-10] [-2.50737691e-32 -7.23817367e-32 -4.44471645e-09] [-3.26071043e-30 2.76305762e-30 -2.87196057e-09] [ 1.73494812e-32 5.00836383e-32 3.07546601e-09] [-3.84806383e-32 -1.11084034e-31 -6.82129301e-09] [ 7.96953811e-34 2.30060749e-33 1.41272487e-10]] stress = [-9.36072335e-12 -9.36072335e-12 -4.21757909e-12 2.15412854e-29 7.46212017e-30 7.99767518e-28] energy per atom = -6.33759463202832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0