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 11:46:13 -342.173793 0.239241 BFGS: 1 11:46:13 -342.181324 0.182510 BFGS: 2 11:46:13 -342.183521 0.175920 BFGS: 3 11:46:13 -342.187867 0.165401 BFGS: 4 11:46:13 -342.191658 0.156209 BFGS: 5 11:46:13 -342.199279 0.152208 BFGS: 6 11:46:13 -342.209032 0.138378 BFGS: 7 11:46:13 -342.218594 0.141939 BFGS: 8 11:46:13 -342.226657 0.103212 BFGS: 9 11:46:13 -342.228999 0.047933 BFGS: 10 11:46:13 -342.229541 0.031391 BFGS: 11 11:46:13 -342.229719 0.021449 BFGS: 12 11:46:13 -342.229803 0.013853 BFGS: 13 11:46:13 -342.229845 0.011043 BFGS: 14 11:46:13 -342.229867 0.010198 BFGS: 15 11:46:13 -342.229883 0.009526 BFGS: 16 11:46:13 -342.229897 0.009183 BFGS: 17 11:46:13 -342.229909 0.009109 BFGS: 18 11:46:13 -342.229920 0.009067 BFGS: 19 11:46:13 -342.229934 0.008817 BFGS: 20 11:46:13 -342.229955 0.009277 BFGS: 21 11:46:13 -342.229983 0.011513 BFGS: 22 11:46:13 -342.230016 0.013180 BFGS: 23 11:46:13 -342.230048 0.010601 BFGS: 24 11:46:13 -342.230072 0.007475 BFGS: 25 11:46:13 -342.230088 0.007022 BFGS: 26 11:46:13 -342.230096 0.005391 BFGS: 27 11:46:14 -342.230102 0.003496 BFGS: 28 11:46:14 -342.230106 0.003463 BFGS: 29 11:46:14 -342.230108 0.002220 BFGS: 30 11:46:14 -342.230109 0.001338 BFGS: 31 11:46:14 -342.230109 0.001199 BFGS: 32 11:46:14 -342.230110 0.000911 BFGS: 33 11:46:14 -342.230110 0.000614 BFGS: 34 11:46:14 -342.230110 0.000500 BFGS: 35 11:46:14 -342.230110 0.000587 BFGS: 36 11:46:14 -342.230110 0.000557 BFGS: 37 11:46:14 -342.230110 0.000363 BFGS: 38 11:46:14 -342.230110 0.000236 BFGS: 39 11:46:14 -342.230110 0.000141 BFGS: 40 11:46:14 -342.230110 0.000135 BFGS: 41 11:46:14 -342.230110 0.000117 BFGS: 42 11:46:14 -342.230110 0.000112 BFGS: 43 11:46:14 -342.230110 0.000100 BFGS: 44 11:46:14 -342.230110 0.000077 BFGS: 45 11:46:14 -342.230110 0.000069 BFGS: 46 11:46:14 -342.230110 0.000056 BFGS: 47 11:46:14 -342.230110 0.000030 BFGS: 48 11:46:14 -342.230110 0.000015 BFGS: 49 11:46:14 -342.230110 0.000005 BFGS: 50 11:46:14 -342.230110 0.000003 BFGS: 51 11:46:14 -342.230110 0.000005 BFGS: 52 11:46:14 -342.230110 0.000009 BFGS: 53 11:46:14 -342.230110 0.000014 BFGS: 54 11:46:14 -342.230110 0.000018 BFGS: 55 11:46:14 -342.230110 0.000019 BFGS: 56 11:46:14 -342.230110 0.000011 BFGS: 57 11:46:14 -342.230110 0.000004 BFGS: 58 11:46:14 -342.230110 0.000002 BFGS: 59 11:46:14 -342.230110 0.000002 BFGS: 60 11:46:14 -342.230110 0.000002 BFGS: 61 11:46:14 -342.230110 0.000003 BFGS: 62 11:46:14 -342.230110 0.000004 BFGS: 63 11:46:14 -342.230110 0.000004 BFGS: 64 11:46:14 -342.230110 0.000003 BFGS: 65 11:46:14 -342.230110 0.000002 BFGS: 66 11:46:14 -342.230110 0.000001 BFGS: 67 11:46:14 -342.230110 0.000001 BFGS: 68 11:46:14 -342.230110 0.000001 BFGS: 69 11:46:14 -342.230110 0.000000 BFGS: 70 11:46:14 -342.230110 0.000000 BFGS: 71 11:46:14 -342.230110 0.000000 BFGS: 72 11:46:14 -342.230110 0.000000 BFGS: 73 11:46:14 -342.230110 0.000000 BFGS: 74 11:46:14 -342.230110 0.000000 BFGS: 75 11:46:14 -342.230110 0.000000 BFGS: 76 11:46:14 -342.230110 0.000000 BFGS: 77 11:46:14 -342.230110 0.000000 BFGS: 78 11:46:14 -342.230110 0.000000 BFGS: 79 11:46:14 -342.230110 0.000000 BFGS: 80 11:46:14 -342.230110 0.000000 BFGS: 81 11:46:14 -342.230110 0.000000 BFGS: 82 11:46:14 -342.230110 0.000000 BFGS: 83 11:46:14 -342.230110 0.000000 BFGS: 84 11:46:14 -342.230110 0.000000 BFGS: 85 11:46:14 -342.230110 0.000000 BFGS: 86 11:46:14 -342.230110 0.000000 BFGS: 87 11:46:14 -342.230110 0.000000 BFGS: 88 11:46:14 -342.230110 0.000000 BFGS: 89 11:46:14 -342.230110 0.000000 BFGS: 90 11:46:14 -342.230110 0.000000 BFGS: 91 11:46:14 -342.230110 0.000000 BFGS: 92 11:46:14 -342.230110 0.000000 BFGS: 93 11:46:14 -342.230110 0.000000 BFGS: 94 11:46:14 -342.230110 0.000000 BFGS: 95 11:46:14 -342.230110 0.000000 Minimization converged after 95 steps. Maximum force component: 9.161531018543403e-09 eV/Angstrom Maximum stress component: 9.358653485189558e-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 2.77779634e-02] [0.00000000e+00 0.00000000e+00 1.01852037e-01] [0.00000000e+00 0.00000000e+00 2.50000186e-01] [0.00000000e+00 0.00000000e+00 9.53703889e-01] [0.00000000e+00 0.00000000e+00 3.61111297e-01] [0.00000000e+00 0.00000000e+00 8.05555741e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 2.22222408e-01] [0.00000000e+00 0.00000000e+00 3.33333519e-01] [0.00000000e+00 0.00000000e+00 7.40742597e-02] [0.00000000e+00 0.00000000e+00 4.44444630e-01] [2.80649584e-33 4.61402580e-33 1.85635423e-07] [0.00000000e+00 0.00000000e+00 5.55555741e-01] [4.99482944e-34 0.00000000e+00 6.66666852e-01] [5.56048715e-34 0.00000000e+00 7.77777963e-01] [2.67672103e-34 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([[3.0846778118460874, -6.667956473866543e-19, 2.79960052036519e-19], [-1.5423389059230437, 2.6714093475489076, 5.599201040730376e-19], [6.171939142677115e-18, 1.781685362723308e-17, 68.00297993920896]]) forces = [[-3.43261651e-28 -9.90911034e-28 -3.78208771e-09] [ 6.60779670e-28 1.90750660e-27 7.28052977e-09] [ 3.80320098e-28 1.09788955e-27 4.19040100e-09] [ 5.08701399e-28 1.46849445e-27 5.60491772e-09] [-7.81191364e-28 -2.25510522e-27 -8.60723663e-09] [-4.24063418e-29 -1.22416564e-28 -4.67236884e-10] [-2.47772414e-28 -7.15257349e-28 -2.72997871e-09] [-3.18016495e-28 -9.18034545e-28 -3.50393431e-09] [ 6.74540503e-28 1.94723071e-27 7.43214786e-09] [-7.68777093e-28 -2.21926831e-27 -8.47045507e-09] [-4.36525382e-28 -1.26014023e-27 -4.80967587e-09] [ 4.14059119e-28 1.19528572e-27 4.56214057e-09] [ 6.03136309e-28 1.74110455e-27 6.64541004e-09] [-2.41280160e-28 -6.96515828e-28 -2.65844648e-09] [-4.12015324e-28 -1.18938579e-27 -4.53962185e-09] [-6.84313754e-28 -1.97544365e-27 -7.53983041e-09] [ 3.78663675e-28 1.09310787e-27 4.17215039e-09] [-7.32009378e-32 -2.11312906e-31 -8.06534509e-13] [ 3.53217163e-28 1.01965012e-27 3.89177843e-09] [ 4.41897864e-28 1.27564925e-27 4.86887036e-09] [-5.59289107e-28 -1.61452858e-27 -6.16229763e-09] [-3.75472737e-28 -1.08389643e-27 -4.13699234e-09] [ 4.52577535e-28 1.30647881e-27 4.98653994e-09] [-1.34215020e-28 -3.87445389e-28 -1.47879315e-09] [ 3.37643991e-28 9.74694244e-28 3.72019182e-09] [-6.52190980e-28 -1.88271319e-27 -7.18589881e-09] [ 5.77941049e-28 1.66837210e-27 6.36780639e-09] [ 1.78679327e-28 5.15802787e-28 1.96870488e-09] [-7.07307167e-28 -2.04181992e-27 -7.79317391e-09] [ 8.10363380e-28 2.33931758e-27 8.92865652e-09] [ 1.07094257e-28 3.09154492e-28 1.17997415e-09] [-6.94650337e-28 -2.00528280e-27 -7.65371982e-09] [ 3.49801122e-28 1.00978886e-27 3.85414018e-09] [-7.77664118e-28 -2.24492294e-27 -8.56837311e-09] [ 2.97504085e-28 8.58820317e-28 3.27792673e-09] [ 6.98669100e-28 2.01688396e-27 7.69799891e-09] [-7.04968136e-29 -2.03506772e-28 -7.76740226e-10] [ 2.66520452e-28 7.69378274e-28 2.93654629e-09] [ 5.59941274e-28 1.61641123e-27 6.16948326e-09] [ 8.31499031e-28 2.40033095e-27 9.16153102e-09] [-6.02918944e-28 -1.74047707e-27 -6.64301508e-09] [-3.11860683e-28 -9.00264247e-28 -3.43610903e-09] [-2.73345178e-28 -7.89079561e-28 -3.01174173e-09] [ 1.08047216e-28 3.11905445e-28 1.19047393e-09] [-2.56113939e-28 -7.39337258e-28 -2.82188639e-09] [ 7.34807933e-28 2.12120779e-27 8.09617981e-09] [-4.38027565e-28 -1.26447666e-27 -4.82622707e-09] [ 3.52087754e-28 1.01638980e-27 3.87933450e-09] [ 4.19689060e-29 1.21153796e-28 4.62417177e-10] [-4.03353767e-28 -1.16438203e-27 -4.44418804e-09] [-2.60694275e-28 -7.52559549e-28 -2.87235294e-09] [ 2.79057455e-28 8.05569485e-28 3.07468011e-09] [-6.19119874e-28 -1.78724513e-27 -6.82151839e-09] [ 1.28340180e-29 3.70486188e-29 1.41406363e-10]] stress = [-9.35865349e-12 -9.35865349e-12 -4.22367218e-12 3.47069705e-25 1.20228472e-25 -3.08203645e-28] energy per atom = -6.3375946320283205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0