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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 12:05:36 -342.173793 0.239241 BFGS: 1 12:05:36 -342.181324 0.182510 BFGS: 2 12:05:36 -342.183521 0.175920 BFGS: 3 12:05:36 -342.187867 0.165401 BFGS: 4 12:05:36 -342.191658 0.156209 BFGS: 5 12:05:36 -342.199279 0.152208 BFGS: 6 12:05:36 -342.209032 0.138378 BFGS: 7 12:05:36 -342.218594 0.141939 BFGS: 8 12:05:36 -342.226657 0.103212 BFGS: 9 12:05:36 -342.228999 0.047933 BFGS: 10 12:05:36 -342.229541 0.031391 BFGS: 11 12:05:36 -342.229719 0.021449 BFGS: 12 12:05:36 -342.229803 0.013853 BFGS: 13 12:05:36 -342.229845 0.011043 BFGS: 14 12:05:36 -342.229867 0.010198 BFGS: 15 12:05:36 -342.229883 0.009526 BFGS: 16 12:05:36 -342.229897 0.009183 BFGS: 17 12:05:36 -342.229909 0.009109 BFGS: 18 12:05:36 -342.229920 0.009067 BFGS: 19 12:05:36 -342.229934 0.008817 BFGS: 20 12:05:36 -342.229955 0.009277 BFGS: 21 12:05:36 -342.229983 0.011513 BFGS: 22 12:05:36 -342.230016 0.013180 BFGS: 23 12:05:36 -342.230048 0.010601 BFGS: 24 12:05:36 -342.230072 0.007475 BFGS: 25 12:05:36 -342.230088 0.007022 BFGS: 26 12:05:36 -342.230096 0.005391 BFGS: 27 12:05:36 -342.230102 0.003496 BFGS: 28 12:05:36 -342.230106 0.003463 BFGS: 29 12:05:36 -342.230108 0.002220 BFGS: 30 12:05:36 -342.230109 0.001338 BFGS: 31 12:05:36 -342.230109 0.001199 BFGS: 32 12:05:36 -342.230110 0.000911 BFGS: 33 12:05:36 -342.230110 0.000614 BFGS: 34 12:05:36 -342.230110 0.000500 BFGS: 35 12:05:36 -342.230110 0.000587 BFGS: 36 12:05:36 -342.230110 0.000557 BFGS: 37 12:05:36 -342.230110 0.000363 BFGS: 38 12:05:36 -342.230110 0.000236 BFGS: 39 12:05:36 -342.230110 0.000141 BFGS: 40 12:05:36 -342.230110 0.000135 BFGS: 41 12:05:36 -342.230110 0.000117 BFGS: 42 12:05:36 -342.230110 0.000112 BFGS: 43 12:05:36 -342.230110 0.000100 BFGS: 44 12:05:36 -342.230110 0.000077 BFGS: 45 12:05:36 -342.230110 0.000069 BFGS: 46 12:05:36 -342.230110 0.000056 BFGS: 47 12:05:36 -342.230110 0.000030 BFGS: 48 12:05:36 -342.230110 0.000015 BFGS: 49 12:05:36 -342.230110 0.000005 BFGS: 50 12:05:36 -342.230110 0.000003 BFGS: 51 12:05:36 -342.230110 0.000005 BFGS: 52 12:05:36 -342.230110 0.000009 BFGS: 53 12:05:36 -342.230110 0.000014 BFGS: 54 12:05:36 -342.230110 0.000018 BFGS: 55 12:05:36 -342.230110 0.000019 BFGS: 56 12:05:36 -342.230110 0.000011 BFGS: 57 12:05:36 -342.230110 0.000004 BFGS: 58 12:05:36 -342.230110 0.000002 BFGS: 59 12:05:36 -342.230110 0.000002 BFGS: 60 12:05:36 -342.230110 0.000002 BFGS: 61 12:05:37 -342.230110 0.000003 BFGS: 62 12:05:37 -342.230110 0.000004 BFGS: 63 12:05:37 -342.230110 0.000004 BFGS: 64 12:05:37 -342.230110 0.000003 BFGS: 65 12:05:37 -342.230110 0.000002 BFGS: 66 12:05:37 -342.230110 0.000001 BFGS: 67 12:05:37 -342.230110 0.000001 BFGS: 68 12:05:37 -342.230110 0.000001 BFGS: 69 12:05:37 -342.230110 0.000000 BFGS: 70 12:05:37 -342.230110 0.000000 BFGS: 71 12:05:37 -342.230110 0.000000 BFGS: 72 12:05:37 -342.230110 0.000000 BFGS: 73 12:05:37 -342.230110 0.000000 BFGS: 74 12:05:37 -342.230110 0.000000 BFGS: 75 12:05:37 -342.230110 0.000000 BFGS: 76 12:05:37 -342.230110 0.000000 BFGS: 77 12:05:37 -342.230110 0.000000 BFGS: 78 12:05:37 -342.230110 0.000000 BFGS: 79 12:05:37 -342.230110 0.000000 BFGS: 80 12:05:37 -342.230110 0.000000 BFGS: 81 12:05:37 -342.230110 0.000000 BFGS: 82 12:05:37 -342.230110 0.000000 BFGS: 83 12:05:37 -342.230110 0.000000 BFGS: 84 12:05:37 -342.230110 0.000000 BFGS: 85 12:05:37 -342.230110 0.000000 BFGS: 86 12:05:37 -342.230110 0.000000 BFGS: 87 12:05:37 -342.230110 0.000000 BFGS: 88 12:05:37 -342.230110 0.000000 BFGS: 89 12:05:37 -342.230110 0.000000 BFGS: 90 12:05:37 -342.230110 0.000000 BFGS: 91 12:05:37 -342.230110 0.000000 BFGS: 92 12:05:37 -342.230110 0.000000 BFGS: 93 12:05:37 -342.230110 0.000000 BFGS: 94 12:05:37 -342.230110 0.000000 BFGS: 95 12:05:37 -342.230110 0.000000 Minimization converged after 95 steps. Maximum force component: 9.161394941195545e-09 eV/Angstrom Maximum stress component: 9.359675582693225e-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 7.88929219e-42 2.77779634e-02] [0.00000000e+00 3.60287641e-35 1.01852037e-01] [0.00000000e+00 8.14665799e-36 2.50000186e-01] [0.00000000e+00 8.39743764e-36 9.53703889e-01] [0.00000000e+00 2.93800892e-37 3.61111297e-01] [7.63039948e-37 0.00000000e+00 8.05555741e-01] [1.84053108e-38 2.54552620e-37 4.72222408e-01] [2.19603197e-36 0.00000000e+00 6.94444630e-01] [5.46435988e-37 3.95817198e-36 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] [3.00472408e-36 0.00000000e+00 2.22222408e-01] [3.05038592e-36 0.00000000e+00 3.33333519e-01] [1.60408677e-36 0.00000000e+00 7.40742597e-02] [2.99506172e-36 0.00000000e+00 4.44444630e-01] [0.00000000e+00 0.00000000e+00 1.85635424e-07] [2.76964917e-38 0.00000000e+00 5.55555741e-01] [0.00000000e+00 3.96322608e-36 6.66666852e-01] [0.00000000e+00 2.39727054e-38 7.77777963e-01] [0.00000000e+00 1.82786292e-36 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([[3.0846778118460882, 8.530859521355887e-19, -4.583399078734828e-30], [-1.5423389059230441, 2.671409347548908, -9.166798151882621e-30], [-1.0104463109909285e-28, -2.9169072483490527e-28, 68.00297993920894]]) forces = [[ 5.61938527e-39 1.62217680e-38 -3.78184313e-09] [-1.08183767e-38 -3.12299635e-38 7.28076143e-09] [-6.22642559e-39 -1.79741425e-38 4.19038092e-09] [-8.32689854e-39 -2.40376856e-38 5.60399804e-09] [ 1.27896459e-38 3.69205274e-38 -8.60742448e-09] [ 6.93923008e-40 2.00318318e-39 -4.67009794e-10] [ 4.05623348e-39 1.17093375e-38 -2.72984285e-09] [ 5.20610837e-39 1.50287403e-38 -3.50370801e-09] [-1.10428097e-38 -3.18778457e-38 7.43180472e-09] [ 1.25863138e-38 3.63335582e-38 -8.47058209e-09] [-3.24450897e-30 2.80982722e-30 -4.80967327e-09] [-6.77843111e-39 -1.95676451e-38 4.56188033e-09] [-9.87432234e-39 -2.85047133e-38 6.64541338e-09] [ 3.95079446e-39 1.14049612e-38 -2.65888245e-09] [ 6.74464649e-39 1.94701173e-38 -4.53914329e-09] [ 1.12041888e-38 3.23437072e-38 -7.54041278e-09] [-6.19914799e-39 -1.78953988e-38 4.17202311e-09] [ 1.08747360e-42 3.13926588e-42 -7.31869122e-13] [-5.78209615e-39 -1.66914738e-38 3.89134746e-09] [-7.23476860e-39 -2.08849780e-38 4.86899520e-09] [ 3.24450898e-30 -2.80982717e-30 -6.16205915e-09] [ 6.14685277e-39 1.77444355e-38 -4.13682846e-09] [-3.24450898e-30 2.80982717e-30 4.98634606e-09] [ 2.19809176e-39 6.34534434e-39 -1.47931452e-09] [-5.52660818e-39 -1.59539436e-38 3.71940420e-09] [-3.24450896e-30 2.80982723e-30 -7.18602974e-09] [-9.46222691e-39 -2.73150963e-38 6.36807339e-09] [-2.92520628e-39 -8.44434317e-39 1.96866218e-09] [ 1.15797134e-38 3.34277533e-38 -7.79314062e-09] [-1.32670719e-38 -3.82987378e-38 8.92873196e-09] [-1.75320630e-39 -5.06107065e-39 1.17990685e-09] [ 1.13734034e-38 3.28321875e-38 -7.65429408e-09] [-5.72738912e-39 -1.65335483e-38 3.85452966e-09] [ 1.27314313e-38 3.67524764e-38 -8.56824610e-09] [-4.87028443e-39 -1.40593001e-38 3.27769868e-09] [-1.14387283e-38 -3.30207643e-38 7.69825771e-09] [ 1.15336832e-39 3.32948755e-39 -7.76216230e-10] [ 3.04172712e-31 -3.51228412e-31 2.93645232e-09] [-9.16712773e-39 -2.64632183e-38 6.16947181e-09] [-1.36127825e-38 -3.92967181e-38 9.16139494e-09] [ 9.86978357e-39 2.84916110e-38 -6.64235880e-09] [ 5.10586525e-39 1.47393634e-38 -3.43624444e-09] [ 4.47393456e-39 1.29151366e-38 -3.01095544e-09] [-1.76929929e-39 -5.10752710e-39 1.19073743e-09] [-3.24450897e-30 2.80982721e-30 -2.82182821e-09] [-1.20307001e-38 -3.47296397e-38 8.09665441e-09] [ 7.17083460e-39 2.07004164e-38 -4.82596766e-09] [-5.76482696e-39 -1.66416220e-38 3.87972531e-09] [-6.86959503e-40 -1.98308127e-39 4.62323359e-10] [ 3.24450898e-30 -2.80982718e-30 -4.44441157e-09] [ 4.26799769e-39 1.23206481e-38 -2.87236005e-09] [-4.56868593e-39 -1.31886603e-38 3.07472306e-09] [ 1.01356138e-38 2.92589969e-38 -6.82126242e-09] [-2.09619143e-40 -6.05118343e-40 1.41073565e-10]] stress = [-9.35967558e-12 -9.35967558e-12 -4.22136924e-12 -5.67899458e-36 -1.96726143e-36 -8.06364453e-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