element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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', '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. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 11:41:04 -268.827069 0.980128 BFGS: 1 11:41:05 -268.867445 0.953854 BFGS: 2 11:41:05 -268.996129 0.886471 BFGS: 3 11:41:05 -269.114995 0.848760 BFGS: 4 11:41:05 -269.228296 0.808505 BFGS: 5 11:41:06 -269.336929 0.766061 BFGS: 6 11:41:06 -269.440867 0.721969 BFGS: 7 11:41:06 -269.539791 0.676553 BFGS: 8 11:41:06 -269.633306 0.630020 BFGS: 9 11:41:06 -269.721020 0.582507 BFGS: 10 11:41:06 -269.802570 0.534108 BFGS: 11 11:41:06 -269.877630 0.484888 BFGS: 12 11:41:06 -269.945914 0.436481 BFGS: 13 11:41:06 -270.007166 0.398463 BFGS: 14 11:41:06 -270.061157 0.356285 BFGS: 15 11:41:06 -270.107681 0.310440 BFGS: 16 11:41:06 -270.146545 0.261255 BFGS: 17 11:41:06 -270.177572 0.208905 BFGS: 18 11:41:06 -270.200589 0.153388 BFGS: 19 11:41:06 -270.215429 0.094407 BFGS: 20 11:41:06 -270.221915 0.030814 BFGS: 21 11:41:06 -270.222224 0.011879 BFGS: 22 11:41:06 -270.222238 0.008700 BFGS: 23 11:41:06 -270.222263 0.008038 BFGS: 24 11:41:06 -270.222265 0.008069 BFGS: 25 11:41:06 -270.222283 0.007244 BFGS: 26 11:41:06 -270.222289 0.006186 BFGS: 27 11:41:06 -270.222296 0.005597 BFGS: 28 11:41:06 -270.222303 0.006077 BFGS: 29 11:41:06 -270.222313 0.005141 BFGS: 30 11:41:07 -270.222323 0.005038 BFGS: 31 11:41:07 -270.222328 0.004767 BFGS: 32 11:41:07 -270.222331 0.003311 BFGS: 33 11:41:07 -270.222333 0.002371 BFGS: 34 11:41:07 -270.222335 0.002287 BFGS: 35 11:41:07 -270.222336 0.002022 BFGS: 36 11:41:07 -270.222336 0.001157 BFGS: 37 11:41:07 -270.222336 0.000699 BFGS: 38 11:41:07 -270.222337 0.000721 BFGS: 39 11:41:07 -270.222337 0.000804 BFGS: 40 11:41:07 -270.222337 0.000537 BFGS: 41 11:41:07 -270.222337 0.000264 BFGS: 42 11:41:07 -270.222337 0.000247 BFGS: 43 11:41:07 -270.222337 0.000208 BFGS: 44 11:41:07 -270.222337 0.000137 BFGS: 45 11:41:07 -270.222337 0.000074 BFGS: 46 11:41:07 -270.222337 0.000064 BFGS: 47 11:41:07 -270.222337 0.000084 BFGS: 48 11:41:07 -270.222337 0.000105 BFGS: 49 11:41:07 -270.222337 0.000096 BFGS: 50 11:41:07 -270.222337 0.000050 BFGS: 51 11:41:07 -270.222337 0.000022 BFGS: 52 11:41:07 -270.222337 0.000014 BFGS: 53 11:41:07 -270.222337 0.000009 BFGS: 54 11:41:07 -270.222337 0.000007 BFGS: 55 11:41:07 -270.222337 0.000011 BFGS: 56 11:41:07 -270.222337 0.000013 BFGS: 57 11:41:07 -270.222337 0.000017 BFGS: 58 11:41:07 -270.222337 0.000019 BFGS: 59 11:41:07 -270.222337 0.000015 BFGS: 60 11:41:07 -270.222337 0.000011 BFGS: 61 11:41:07 -270.222337 0.000006 BFGS: 62 11:41:07 -270.222337 0.000003 BFGS: 63 11:41:07 -270.222337 0.000001 BFGS: 64 11:41:07 -270.222337 0.000000 BFGS: 65 11:41:07 -270.222337 0.000000 BFGS: 66 11:41:07 -270.222337 0.000000 BFGS: 67 11:41:07 -270.222337 0.000000 BFGS: 68 11:41:07 -270.222337 0.000000 BFGS: 69 11:41:07 -270.222337 0.000000 BFGS: 70 11:41:07 -270.222337 0.000000 Minimization converged after 70 steps. Maximum force component: 8.702342846333975e-09 eV/Angstrom Maximum stress component: 7.38764610865645e-11 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', '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 3.57144794e-02] [0.00000000e+00 0.00000000e+00 7.50000194e-01] [4.78092081e-32 7.52525873e-32 1.78571622e-01] [0.00000000e+00 0.00000000e+00 8.92857337e-01] [4.57726252e-32 7.52525873e-32 3.21428765e-01] [0.00000000e+00 0.00000000e+00 6.07143051e-01] [0.00000000e+00 0.00000000e+00 4.64285908e-01] [3.33333333e-01 6.66666667e-01 7.02381146e-01] [3.33333333e-01 6.66666667e-01 9.40476384e-01] [3.33333333e-01 6.66666667e-01 8.45238289e-01] [3.33333333e-01 6.66666667e-01 5.11904956e-01] [3.33333333e-01 6.66666667e-01 4.16666860e-01] [3.33333333e-01 6.66666667e-01 2.26190670e-01] [3.33333333e-01 6.66666667e-01 1.30952575e-01] [6.66666667e-01 3.33333333e-01 8.33335270e-02] [6.66666667e-01 3.33333333e-01 9.88095432e-01] [6.66666667e-01 3.33333333e-01 7.97619241e-01] [6.66666667e-01 3.33333333e-01 6.54762098e-01] [6.66666667e-01 3.33333333e-01 5.59524003e-01] [6.66666667e-01 3.33333333e-01 3.69047813e-01] [6.66666667e-01 3.33333333e-01 2.73809717e-01] [0.00000000e+00 4.53922858e-36 1.93662143e-07] [0.00000000e+00 0.00000000e+00 7.14285908e-01] [0.00000000e+00 0.00000000e+00 5.71428765e-01] [8.33989189e-32 1.50505175e-31 8.57143051e-01] [0.00000000e+00 0.00000000e+00 1.42857337e-01] [0.00000000e+00 0.00000000e+00 4.28571622e-01] [0.00000000e+00 0.00000000e+00 2.85714479e-01] [3.33333333e-01 6.66666667e-01 6.66666860e-01] [3.33333333e-01 6.66666667e-01 8.09524003e-01] [3.33333333e-01 6.66666667e-01 4.76190670e-01] [3.33333333e-01 6.66666667e-01 9.52382889e-02] [3.33333333e-01 6.66666667e-01 9.04762098e-01] [3.33333333e-01 6.66666667e-01 1.90476384e-01] [3.33333333e-01 6.66666667e-01 3.80952575e-01] [6.66666667e-01 3.33333333e-01 3.33333527e-01] [6.66666667e-01 3.33333333e-01 2.38095432e-01] [6.66666667e-01 3.33333333e-01 4.76192413e-02] [6.66666667e-01 3.33333333e-01 5.23809717e-01] [6.66666667e-01 3.33333333e-01 6.19047813e-01] [6.66666667e-01 3.33333333e-01 7.61904956e-01] [6.66666667e-01 3.33333333e-01 9.52381146e-01]] cellpar = Cell([[3.026135526984791, 3.4801158939398564e-18, 1.0023780527479289e-17], [-1.5130677634923955, 2.6207102416634402, 6.569763472568207e-17], [1.7214721026778155e-16, 1.4017508954697876e-15, 51.88741553575156]]) forces = [[ 3.10236222e-27 2.52599534e-26 9.35032496e-10] [-7.04548424e-27 -5.73624154e-26 -2.12336104e-09] [-9.82335551e-27 -7.99890823e-26 -2.96088754e-09] [-6.02973812e-27 -4.90986220e-26 -1.81744175e-09] [-2.65063723e-26 -2.15834640e-25 -7.98936650e-09] [-5.95796056e-27 -4.85141556e-26 -1.79580706e-09] [ 6.26237098e-27 5.09928921e-26 1.88756033e-09] [ 1.26152415e-26 1.02722699e-25 3.80239840e-09] [ 6.27225573e-27 5.10733812e-26 1.89053972e-09] [-9.03667536e-27 -7.35833463e-26 -2.72377187e-09] [ 7.28037563e-28 5.92822448e-27 2.19440022e-10] [-7.27051003e-27 -5.92019117e-26 -2.19142660e-09] [ 1.18254039e-26 9.62912528e-26 3.56433105e-09] [ 6.53867415e-27 5.32427585e-26 1.97084171e-09] [-2.88718185e-26 -2.35095866e-25 -8.70234285e-09] [ 3.69518973e-27 3.00889890e-26 1.11377840e-09] [-1.33591250e-27 -1.08779953e-26 -4.02661460e-10] [-1.41970353e-26 -1.15602843e-25 -4.27917168e-09] [-1.14266845e-27 -9.30087390e-27 -3.44295259e-10] [-2.93954439e-27 -2.39359614e-26 -8.86017038e-10] [ 1.05255194e-26 8.57066244e-26 3.17252891e-09] [ 1.72694843e-26 1.40617834e-25 5.20514298e-09] [ 1.69575119e-26 1.38095039e-25 5.11169507e-09] [ 8.60735811e-27 7.00875252e-26 2.59437005e-09] [-1.68358158e-26 -1.37089761e-25 -5.07453457e-09] [ 1.45047283e-26 1.18108309e-25 4.37191439e-09] [-5.21352011e-28 -4.24523666e-27 -1.57142299e-10] [-1.00760658e-26 -8.20468379e-26 -3.03705772e-09] [ 7.40415361e-28 6.02184515e-27 2.22931007e-10] [ 8.44940975e-27 6.88013920e-26 2.54676236e-09] [ 2.34727968e-26 1.91133007e-25 7.07500725e-09] [-1.67286202e-26 -1.36216894e-25 -5.04222442e-09] [ 2.28243824e-26 1.85853134e-25 6.87956669e-09] [ 1.82964495e-28 1.48983329e-27 5.51478863e-11] [-1.08722005e-27 -8.85295599e-27 -3.27702310e-10] [-4.62458076e-27 -3.76567835e-26 -1.39390899e-09] [ 2.79084563e-26 2.27251452e-25 8.41197290e-09] [-5.67890362e-27 -4.62454503e-26 -1.71181558e-09] [-7.86959049e-27 -6.40800714e-26 -2.37199727e-09] [-6.21286911e-27 -5.05898110e-26 -1.87263982e-09] [-8.25425028e-27 -6.72122580e-26 -2.48793874e-09] [-4.43717999e-27 -3.61308267e-26 -1.33742395e-09]] stress = [ 1.65240724e-11 1.65240724e-11 7.38764611e-11 -2.96034839e-26 4.67495812e-26 -3.83605028e-26] energy per atom = -6.433865163222327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0