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: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== 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 10:18:26 -332.306040 0.587875 BFGS: 1 10:18:26 -332.322523 0.568624 BFGS: 2 10:18:26 -332.380943 0.497392 BFGS: 3 10:18:27 -332.427967 0.482503 BFGS: 4 10:18:27 -332.477087 0.573728 BFGS: 5 10:18:27 -332.527970 0.612304 BFGS: 6 10:18:27 -332.579196 0.617313 BFGS: 7 10:18:27 -332.629441 0.599339 BFGS: 8 10:18:27 -332.677563 0.564906 BFGS: 9 10:18:27 -332.722580 0.518280 BFGS: 10 10:18:27 -332.763652 0.462348 BFGS: 11 10:18:27 -332.800050 0.399087 BFGS: 12 10:18:27 -332.831145 0.329844 BFGS: 13 10:18:27 -332.856376 0.255488 BFGS: 14 10:18:27 -332.875229 0.176474 BFGS: 15 10:18:27 -332.887197 0.099182 BFGS: 16 10:18:27 -332.891681 0.018270 BFGS: 17 10:18:27 -332.891772 0.012541 BFGS: 18 10:18:27 -332.891877 0.006784 BFGS: 19 10:18:27 -332.891886 0.007397 BFGS: 20 10:18:27 -332.891898 0.007693 BFGS: 21 10:18:27 -332.891905 0.007265 BFGS: 22 10:18:27 -332.891910 0.006461 BFGS: 23 10:18:27 -332.891913 0.005828 BFGS: 24 10:18:27 -332.891918 0.005102 BFGS: 25 10:18:27 -332.891924 0.004324 BFGS: 26 10:18:27 -332.891933 0.005021 BFGS: 27 10:18:27 -332.891942 0.004696 BFGS: 28 10:18:27 -332.891950 0.005390 BFGS: 29 10:18:27 -332.891956 0.005011 BFGS: 30 10:18:27 -332.891960 0.003341 BFGS: 31 10:18:27 -332.891963 0.002471 BFGS: 32 10:18:27 -332.891964 0.001989 BFGS: 33 10:18:27 -332.891965 0.001233 BFGS: 34 10:18:27 -332.891965 0.000870 BFGS: 35 10:18:27 -332.891965 0.000718 BFGS: 36 10:18:27 -332.891965 0.000466 BFGS: 37 10:18:27 -332.891965 0.000448 BFGS: 38 10:18:27 -332.891965 0.000440 BFGS: 39 10:18:27 -332.891966 0.000399 BFGS: 40 10:18:27 -332.891966 0.000312 BFGS: 41 10:18:27 -332.891966 0.000240 BFGS: 42 10:18:27 -332.891966 0.000188 BFGS: 43 10:18:27 -332.891966 0.000122 BFGS: 44 10:18:27 -332.891966 0.000085 BFGS: 45 10:18:27 -332.891966 0.000072 BFGS: 46 10:18:27 -332.891966 0.000080 BFGS: 47 10:18:27 -332.891966 0.000057 BFGS: 48 10:18:27 -332.891966 0.000033 BFGS: 49 10:18:27 -332.891966 0.000023 BFGS: 50 10:18:27 -332.891966 0.000016 BFGS: 51 10:18:27 -332.891966 0.000011 BFGS: 52 10:18:27 -332.891966 0.000009 BFGS: 53 10:18:27 -332.891966 0.000008 BFGS: 54 10:18:27 -332.891966 0.000009 BFGS: 55 10:18:27 -332.891966 0.000009 BFGS: 56 10:18:27 -332.891966 0.000013 BFGS: 57 10:18:27 -332.891966 0.000018 BFGS: 58 10:18:27 -332.891966 0.000019 BFGS: 59 10:18:27 -332.891966 0.000013 BFGS: 60 10:18:27 -332.891966 0.000006 BFGS: 61 10:18:27 -332.891966 0.000003 BFGS: 62 10:18:27 -332.891966 0.000004 BFGS: 63 10:18:27 -332.891966 0.000005 BFGS: 64 10:18:27 -332.891966 0.000008 BFGS: 65 10:18:27 -332.891966 0.000010 BFGS: 66 10:18:27 -332.891966 0.000008 BFGS: 67 10:18:27 -332.891966 0.000003 BFGS: 68 10:18:27 -332.891966 0.000001 BFGS: 69 10:18:27 -332.891966 0.000000 BFGS: 70 10:18:27 -332.891966 0.000000 BFGS: 71 10:18:27 -332.891966 0.000000 BFGS: 72 10:18:28 -332.891966 0.000000 BFGS: 73 10:18:28 -332.891966 0.000000 BFGS: 74 10:18:28 -332.891966 0.000000 BFGS: 75 10:18:28 -332.891966 0.000000 BFGS: 76 10:18:28 -332.891966 0.000000 BFGS: 77 10:18:28 -332.891966 0.000000 BFGS: 78 10:18:28 -332.891966 0.000000 BFGS: 79 10:18:28 -332.891966 0.000000 BFGS: 80 10:18:28 -332.891966 0.000000 BFGS: 81 10:18:28 -332.891966 0.000000 BFGS: 82 10:18:28 -332.891966 0.000000 Minimization converged after 82 steps. Maximum force component: 9.934008615708478e-09 eV/Angstrom Maximum stress component: 2.5240558571975357e-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] [3.10357419e-33 1.16454043e-33 2.50000186e-01] [0.00000000e+00 0.00000000e+00 9.53703889e-01] [8.15178298e-33 1.63035660e-32 3.61111297e-01] [0.00000000e+00 0.00000000e+00 8.05555741e-01] [0.00000000e+00 0.00000000e+00 4.72222408e-01] [2.17306202e-32 2.32908085e-32 6.94444630e-01] [0.00000000e+00 6.98724255e-33 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] [5.04260796e-34 0.00000000e+00 7.40742597e-02] [0.00000000e+00 0.00000000e+00 4.44444630e-01] [0.00000000e+00 0.00000000e+00 1.85637087e-07] [0.00000000e+00 0.00000000e+00 5.55555741e-01] [0.00000000e+00 0.00000000e+00 6.66666852e-01] [0.00000000e+00 0.00000000e+00 7.77777963e-01] [0.00000000e+00 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([[3.0554506061488547, 2.122472877679499e-18, -1.2964349168356822e-18], [-1.5277253030744273, 2.646097844933469, -2.7319654692250397e-18], [-2.859340904548964e-17, -8.608340595051455e-17, 67.35865427407028]]) forces = [[ 9.32405333e-28 2.80710239e-27 -2.19650509e-09] [-2.20418734e-27 -6.63593325e-27 5.19249359e-09] [ 1.08510054e-27 3.26680704e-27 -2.55621538e-09] [ 1.04758911e-27 3.15387501e-27 -2.46784818e-09] [-5.51813563e-29 -1.66129162e-28 1.29992961e-10] [ 2.98144771e-27 8.97595571e-27 -7.02351738e-09] [-2.12089738e-27 -6.38518022e-27 4.99628404e-09] [-4.18135142e-27 -1.25883895e-26 9.85017926e-09] [ 4.11178266e-27 1.23789456e-26 -9.68629330e-09] [-1.82481862e-27 -5.49380459e-27 4.29879929e-09] [-4.21693656e-27 -1.26955223e-26 9.93400862e-09] [-8.28527608e-28 -2.49497250e-27 1.95226929e-09] [ 2.62293558e-27 7.89661799e-27 -6.17895581e-09] [-2.69524898e-27 -8.11432493e-27 6.34930741e-09] [-1.41538225e-27 -4.26115419e-27 3.33427341e-09] [ 1.62722593e-27 4.89893143e-27 -3.83332217e-09] [-2.55070925e-27 -7.67605852e-27 6.00691660e-09] [ 2.86134061e-27 8.61436091e-27 -6.74057621e-09] [ 2.63176032e-27 7.92318578e-27 -6.19974461e-09] [-2.23920949e-28 -6.74137104e-28 5.27499669e-10] [ 1.70384766e-27 5.12960904e-27 -4.01382308e-09] [-3.56044039e-27 -1.07190729e-26 8.38747394e-09] [ 4.20653626e-27 1.26642111e-26 -9.90950821e-09] [-4.00870541e-28 -1.20686209e-27 9.44347003e-10] [ 2.90158994e-27 8.73475701e-27 -6.83492002e-09] [ 5.81577257e-29 1.73532507e-28 -1.36058165e-10] [-1.71631501e-27 -5.16714329e-27 4.04319293e-09] [ 2.29370359e-27 6.90543113e-27 -5.40337064e-09] [-2.34345939e-27 -7.05522611e-27 5.52058241e-09] [-1.31195134e-27 -3.94976476e-27 3.09061701e-09] [ 3.58433795e-28 1.07910190e-27 -8.44377041e-10] [ 1.24580737e-27 3.75063153e-27 -2.93479899e-09] [ 1.99382635e-27 6.00261981e-27 -4.69693767e-09] [-3.49480072e-27 -1.05214579e-26 8.23284391e-09] [ 3.07199469e-27 9.25106669e-27 -7.23824212e-09] [-3.81480004e-28 -1.14225559e-27 8.94882529e-10] [ 1.49325809e-27 4.49560744e-27 -3.51772869e-09] [-3.09876827e-27 -9.32916136e-27 7.29989419e-09] [-7.27806907e-28 -2.19113773e-27 1.71452427e-09] [ 4.03814914e-27 1.21572643e-26 -9.51283183e-09] [-1.48552163e-27 -4.47231603e-27 3.49950360e-09] [-3.69278483e-27 -1.11175095e-26 8.69924310e-09] [ 7.46108980e-28 2.24935266e-27 -1.75953191e-09] [-2.20777157e-27 -6.64672393e-27 5.20093710e-09] [ 2.46182299e-27 7.41079326e-27 -5.79894316e-09] [ 4.02045842e-27 1.21040046e-26 -9.47115708e-09] [-2.93459564e-27 -8.83801738e-27 6.91503876e-09] [ 1.01242668e-27 3.04801491e-27 -2.38501463e-09] [ 4.74173295e-28 1.44000617e-27 -1.12460008e-09] [ 1.75364181e-27 5.27951947e-27 -4.13112519e-09] [ 2.13752872e-27 6.43525058e-27 -5.03546316e-09] [-2.72884497e-27 -8.21546913e-27 6.42845085e-09] [-2.34963978e-29 -7.07383280e-29 5.53514179e-11] [-3.45220583e-27 -1.03932216e-26 8.13250139e-09]] stress = [ 2.41757461e-13 2.41757461e-13 2.52405586e-12 2.03295936e-28 -3.44825539e-28 1.19420561e-28] energy per atom = -6.164666030249223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0