element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 15:16:26 -178.287053 0.736803 BFGS: 1 15:16:26 -178.323262 0.320949 BFGS: 2 15:16:26 -178.331582 0.304755 BFGS: 3 15:16:26 -178.350355 0.242250 BFGS: 4 15:16:26 -178.353963 0.227614 BFGS: 5 15:16:26 -178.367586 0.176758 BFGS: 6 15:16:26 -178.377769 0.210612 BFGS: 7 15:16:26 -178.388474 0.211496 BFGS: 8 15:16:26 -178.394453 0.146707 BFGS: 9 15:16:26 -178.398105 0.115935 BFGS: 10 15:16:26 -178.399738 0.073803 BFGS: 11 15:16:26 -178.400426 0.070348 BFGS: 12 15:16:26 -178.400835 0.067286 BFGS: 13 15:16:26 -178.401232 0.063589 BFGS: 14 15:16:26 -178.401564 0.059410 BFGS: 15 15:16:26 -178.401807 0.055093 BFGS: 16 15:16:26 -178.402018 0.050025 BFGS: 17 15:16:27 -178.402288 0.044857 BFGS: 18 15:16:27 -178.402636 0.046896 BFGS: 19 15:16:27 -178.402971 0.054763 BFGS: 20 15:16:27 -178.403176 0.039767 BFGS: 21 15:16:27 -178.403257 0.018317 BFGS: 22 15:16:27 -178.403286 0.010342 BFGS: 23 15:16:27 -178.403300 0.007747 BFGS: 24 15:16:27 -178.403313 0.010397 BFGS: 25 15:16:27 -178.403327 0.009217 BFGS: 26 15:16:27 -178.403338 0.006996 BFGS: 27 15:16:27 -178.403342 0.003221 BFGS: 28 15:16:27 -178.403343 0.001685 BFGS: 29 15:16:27 -178.403344 0.001348 BFGS: 30 15:16:27 -178.403344 0.001077 BFGS: 31 15:16:27 -178.403344 0.001014 BFGS: 32 15:16:27 -178.403344 0.001113 BFGS: 33 15:16:27 -178.403344 0.001427 BFGS: 34 15:16:27 -178.403345 0.001758 BFGS: 35 15:16:27 -178.403345 0.002088 BFGS: 36 15:16:27 -178.403346 0.001587 BFGS: 37 15:16:27 -178.403346 0.000766 BFGS: 38 15:16:27 -178.403346 0.000523 BFGS: 39 15:16:27 -178.403346 0.000313 BFGS: 40 15:16:27 -178.403346 0.000297 BFGS: 41 15:16:27 -178.403346 0.000184 BFGS: 42 15:16:27 -178.403346 0.000092 BFGS: 43 15:16:27 -178.403346 0.000044 BFGS: 44 15:16:27 -178.403346 0.000017 BFGS: 45 15:16:27 -178.403346 0.000013 BFGS: 46 15:16:27 -178.403346 0.000006 BFGS: 47 15:16:27 -178.403346 0.000002 BFGS: 48 15:16:27 -178.403346 0.000001 BFGS: 49 15:16:27 -178.403346 0.000000 BFGS: 50 15:16:27 -178.403346 0.000000 BFGS: 51 15:16:27 -178.403346 0.000000 BFGS: 52 15:16:27 -178.403346 0.000000 BFGS: 53 15:16:27 -178.403346 0.000000 BFGS: 54 15:16:27 -178.403346 0.000000 BFGS: 55 15:16:27 -178.403346 0.000000 BFGS: 56 15:16:27 -178.403346 0.000000 BFGS: 57 15:16:27 -178.403346 0.000000 BFGS: 58 15:16:27 -178.403346 0.000000 BFGS: 59 15:16:27 -178.403346 0.000000 BFGS: 60 15:16:27 -178.403346 0.000000 BFGS: 61 15:16:27 -178.403346 0.000000 BFGS: 62 15:16:27 -178.403346 0.000000 BFGS: 63 15:16:27 -178.403346 0.000000 BFGS: 64 15:16:27 -178.403346 0.000000 BFGS: 65 15:16:27 -178.403346 0.000000 BFGS: 66 15:16:27 -178.403346 0.000000 BFGS: 67 15:16:27 -178.403346 0.000000 BFGS: 68 15:16:27 -178.403346 0.000000 BFGS: 69 15:16:27 -178.403346 0.000000 BFGS: 70 15:16:27 -178.403346 0.000000 BFGS: 71 15:16:27 -178.403346 0.000000 BFGS: 72 15:16:27 -178.403346 0.000000 BFGS: 73 15:16:27 -178.403346 0.000000 BFGS: 74 15:16:27 -178.403346 0.000000 BFGS: 75 15:16:27 -178.403346 0.000000 BFGS: 76 15:16:27 -178.403346 0.000000 BFGS: 77 15:16:28 -178.403346 0.000000 BFGS: 78 15:16:28 -178.403346 0.000000 BFGS: 79 15:16:28 -178.403346 0.000000 BFGS: 80 15:16:28 -178.403346 0.000000 BFGS: 81 15:16:28 -178.403346 0.000000 BFGS: 82 15:16:28 -178.403346 0.000000 BFGS: 83 15:16:28 -178.403346 0.000000 BFGS: 84 15:16:28 -178.403346 0.000000 BFGS: 85 15:16:28 -178.403346 0.000000 BFGS: 86 15:16:28 -178.403346 0.000000 BFGS: 87 15:16:28 -178.403346 0.000000 BFGS: 88 15:16:28 -178.403346 0.000000 BFGS: 89 15:16:28 -178.403346 0.000000 BFGS: 90 15:16:28 -178.403346 0.000000 BFGS: 91 15:16:28 -178.403346 0.000000 BFGS: 92 15:16:28 -178.403346 0.000000 BFGS: 93 15:16:28 -178.403346 0.000000 BFGS: 94 15:16:28 -178.403346 0.000000 BFGS: 95 15:16:28 -178.403346 0.000000 BFGS: 96 15:16:28 -178.403346 0.000000 BFGS: 97 15:16:28 -178.403346 0.000000 BFGS: 98 15:16:28 -178.403346 0.000000 BFGS: 99 15:16:28 -178.403346 0.000000 BFGS: 100 15:16:28 -178.403346 0.000000 BFGS: 101 15:16:28 -178.403346 0.000000 BFGS: 102 15:16:28 -178.403346 0.000000 BFGS: 103 15:16:28 -178.403346 0.000000 BFGS: 104 15:16:28 -178.403346 0.000000 BFGS: 105 15:16:28 -178.403346 0.000000 BFGS: 106 15:16:28 -178.403346 0.000000 BFGS: 107 15:16:28 -178.403346 0.000000 BFGS: 108 15:16:28 -178.403346 0.000000 BFGS: 109 15:16:28 -178.403346 0.000000 BFGS: 110 15:16:28 -178.403346 0.000000 BFGS: 111 15:16:28 -178.403346 0.000000 BFGS: 112 15:16:28 -178.403346 0.000000 BFGS: 113 15:16:28 -178.403346 0.000000 Minimization converged after 113 steps. Maximum force component: 9.653609911453032e-09 eV/Angstrom Maximum stress component: 1.6884578899670483e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0.00000000e+00 1.56732711e-38 1.25102602e-01] [0.00000000e+00 1.18460926e-34 3.39008664e-01] [0.00000000e+00 5.89105958e-36 5.53489156e-01] [0.00000000e+00 1.52129039e-36 9.81599296e-01] [9.03095107e-36 0.00000000e+00 7.67969657e-01] [3.33333333e-01 6.66666667e-01 8.39583068e-01] [3.33333333e-01 6.66666667e-01 5.34891663e-02] [3.33333333e-01 6.66666667e-01 2.67118832e-01] [3.33333333e-01 6.66666667e-01 4.10622529e-01] [3.33333333e-01 6.66666667e-01 6.96079750e-01] [6.66666667e-01 3.33333333e-01 4.81599285e-01] [6.66666667e-01 3.33333333e-01 6.25102994e-01] [6.66666667e-01 3.33333333e-01 9.10614838e-01] [6.66666667e-01 3.33333333e-01 1.96134372e-01] [1.86120417e-37 0.00000000e+00 9.28519734e-01] [0.00000000e+00 1.65340627e-36 7.14592252e-01] [0.00000000e+00 3.34907888e-36 5.00111764e-01] [0.00000000e+00 2.35490606e-36 2.85631272e-01] [0.00000000e+00 1.30675789e-36 7.18653433e-02] [3.33333333e-01 6.66666667e-01 1.11760469e-04] [3.33333333e-01 6.66666667e-01 2.14039268e-01] [3.33333333e-01 6.66666667e-01 3.57384888e-01] [3.33333333e-01 6.66666667e-01 6.43001080e-01] [3.33333333e-01 6.66666667e-01 7.86345813e-01] [6.66666667e-01 3.33333333e-01 1.43008099e-01] [6.66666667e-01 3.33333333e-01 4.28520615e-01] [6.66666667e-01 3.33333333e-01 5.71865358e-01] [6.66666667e-01 3.33333333e-01 8.57488565e-01]] cellpar = Cell([[3.0691708456248925, -3.0925036493517366e-18, 4.089037299920956e-37], [-1.5345854228124463, 2.657979920865733, 8.310918475641426e-37], [4.781943327306089e-36, 1.4222232363284106e-35, 35.535693635654326]]) forces = [[-5.79179188e-46 -1.72256767e-45 -4.30401048e-09] [ 1.22301257e-45 3.63742684e-45 9.08848080e-09] [-8.42371932e-46 -2.50534323e-45 -6.25985480e-09] [-9.43875590e-46 -2.80723067e-45 -7.01415126e-09] [ 1.28943052e-45 3.83496400e-45 9.58204749e-09] [ 7.44843502e-46 2.21527873e-45 5.53509916e-09] [-1.29906049e-45 -3.86360499e-45 -9.65360991e-09] [ 8.29056657e-46 2.46574156e-45 6.16090601e-09] [ 1.90082745e-46 5.65335218e-46 1.41254752e-09] [ 5.33483125e-46 1.58666058e-45 3.96443278e-09] [-8.46296521e-46 -2.51701556e-45 -6.28901931e-09] [-5.19464812e-46 -1.54496797e-45 -3.86025956e-09] [-7.44486122e-47 -2.21421583e-46 -5.53244339e-10] [ 2.11949475e-46 6.30370222e-46 1.57504410e-09] [-5.05846054e-46 -1.50446369e-45 -3.75905551e-09] [ 9.34329470e-46 2.77883904e-45 6.94321189e-09] [-1.06708055e-45 -3.17366110e-45 -7.92971494e-09] [ 1.10533196e-45 3.28742664e-45 8.21396973e-09] [-1.02946052e-45 -3.06177337e-45 -7.65015207e-09] [-1.22004195e-45 -3.62859174e-45 -9.06640540e-09] [ 6.02967699e-46 1.79331835e-45 4.48078824e-09] [ 6.97635647e-46 2.07487534e-45 5.18428700e-09] [ 1.48088359e-46 4.40437478e-46 1.10047782e-09] [ 9.85581837e-46 2.93127144e-45 7.32407973e-09] [-4.50323178e-47 -1.33933015e-46 -3.34645256e-10] [-2.42593529e-46 -7.21510336e-46 -1.80276694e-09] [-6.74071019e-46 -2.00479052e-45 -5.00917297e-09] [ 3.93029541e-46 1.16893009e-45 2.92069069e-09]] stress = [ 1.17728074e-11 1.17728074e-11 1.68845789e-11 -1.54760767e-43 -5.36106253e-44 -5.11628563e-27] energy per atom = -6.371548063739406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0