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: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== 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 11:38:19 -177.224985 0.257140 BFGS: 1 11:38:19 -177.232425 0.242401 BFGS: 2 11:38:19 -177.243084 0.222848 BFGS: 3 11:38:19 -177.248803 0.209580 BFGS: 4 11:38:19 -177.259136 0.168344 BFGS: 5 11:38:19 -177.266818 0.217123 BFGS: 6 11:38:19 -177.276646 0.255125 BFGS: 7 11:38:19 -177.284310 0.213622 BFGS: 8 11:38:19 -177.289468 0.151723 BFGS: 9 11:38:19 -177.291396 0.068947 BFGS: 10 11:38:19 -177.292044 0.059198 BFGS: 11 11:38:19 -177.292276 0.032605 BFGS: 12 11:38:19 -177.292365 0.017157 BFGS: 13 11:38:19 -177.292405 0.015317 BFGS: 14 11:38:19 -177.292430 0.010472 BFGS: 15 11:38:19 -177.292442 0.007505 BFGS: 16 11:38:19 -177.292447 0.004398 BFGS: 17 11:38:19 -177.292448 0.002000 BFGS: 18 11:38:19 -177.292449 0.001693 BFGS: 19 11:38:19 -177.292449 0.001613 BFGS: 20 11:38:19 -177.292449 0.002178 BFGS: 21 11:38:19 -177.292450 0.002687 BFGS: 22 11:38:19 -177.292451 0.002180 BFGS: 23 11:38:19 -177.292451 0.001514 BFGS: 24 11:38:19 -177.292451 0.000982 BFGS: 25 11:38:19 -177.292451 0.000959 BFGS: 26 11:38:19 -177.292452 0.001396 BFGS: 27 11:38:19 -177.292452 0.001593 BFGS: 28 11:38:19 -177.292453 0.001543 BFGS: 29 11:38:19 -177.292453 0.000854 BFGS: 30 11:38:19 -177.292453 0.000337 BFGS: 31 11:38:19 -177.292453 0.000131 BFGS: 32 11:38:20 -177.292453 0.000104 BFGS: 33 11:38:20 -177.292453 0.000104 BFGS: 34 11:38:20 -177.292453 0.000156 BFGS: 35 11:38:20 -177.292453 0.000236 BFGS: 36 11:38:20 -177.292453 0.000273 BFGS: 37 11:38:20 -177.292453 0.000206 BFGS: 38 11:38:20 -177.292453 0.000109 BFGS: 39 11:38:20 -177.292453 0.000062 BFGS: 40 11:38:20 -177.292453 0.000055 BFGS: 41 11:38:20 -177.292453 0.000045 BFGS: 42 11:38:20 -177.292453 0.000028 BFGS: 43 11:38:20 -177.292453 0.000014 BFGS: 44 11:38:20 -177.292453 0.000010 BFGS: 45 11:38:20 -177.292453 0.000006 BFGS: 46 11:38:20 -177.292453 0.000003 BFGS: 47 11:38:20 -177.292453 0.000002 BFGS: 48 11:38:20 -177.292453 0.000001 BFGS: 49 11:38:20 -177.292453 0.000001 BFGS: 50 11:38:20 -177.292453 0.000001 BFGS: 51 11:38:20 -177.292453 0.000001 BFGS: 52 11:38:20 -177.292453 0.000001 BFGS: 53 11:38:20 -177.292453 0.000001 BFGS: 54 11:38:20 -177.292453 0.000001 BFGS: 55 11:38:20 -177.292453 0.000001 BFGS: 56 11:38:20 -177.292453 0.000001 BFGS: 57 11:38:20 -177.292453 0.000001 BFGS: 58 11:38:20 -177.292453 0.000001 BFGS: 59 11:38:20 -177.292453 0.000001 BFGS: 60 11:38:20 -177.292453 0.000000 BFGS: 61 11:38:20 -177.292453 0.000000 BFGS: 62 11:38:20 -177.292453 0.000000 BFGS: 63 11:38:20 -177.292453 0.000000 BFGS: 64 11:38:20 -177.292453 0.000000 BFGS: 65 11:38:20 -177.292453 0.000000 BFGS: 66 11:38:20 -177.292453 0.000000 BFGS: 67 11:38:20 -177.292453 0.000000 BFGS: 68 11:38:20 -177.292453 0.000000 BFGS: 69 11:38:20 -177.292453 0.000000 BFGS: 70 11:38:20 -177.292453 0.000000 BFGS: 71 11:38:20 -177.292453 0.000000 BFGS: 72 11:38:20 -177.292453 0.000000 BFGS: 73 11:38:20 -177.292453 0.000000 BFGS: 74 11:38:20 -177.292453 0.000000 BFGS: 75 11:38:20 -177.292453 0.000000 BFGS: 76 11:38:20 -177.292453 0.000000 BFGS: 77 11:38:20 -177.292453 0.000000 BFGS: 78 11:38:21 -177.292453 0.000000 BFGS: 79 11:38:21 -177.292453 0.000000 BFGS: 80 11:38:21 -177.292453 0.000000 BFGS: 81 11:38:21 -177.292453 0.000000 BFGS: 82 11:38:21 -177.292453 0.000000 BFGS: 83 11:38:21 -177.292453 0.000000 BFGS: 84 11:38:21 -177.292453 0.000000 BFGS: 85 11:38:21 -177.292453 0.000000 BFGS: 86 11:38:21 -177.292453 0.000000 BFGS: 87 11:38:21 -177.292453 0.000000 BFGS: 88 11:38:21 -177.292453 0.000000 BFGS: 89 11:38:21 -177.292453 0.000000 BFGS: 90 11:38:21 -177.292453 0.000000 BFGS: 91 11:38:21 -177.292453 0.000000 BFGS: 92 11:38:21 -177.292453 0.000000 BFGS: 93 11:38:21 -177.292453 0.000000 BFGS: 94 11:38:21 -177.292453 0.000000 BFGS: 95 11:38:21 -177.292453 0.000000 BFGS: 96 11:38:21 -177.292453 0.000000 BFGS: 97 11:38:21 -177.292453 0.000000 BFGS: 98 11:38:21 -177.292453 0.000000 BFGS: 99 11:38:22 -177.292453 0.000000 BFGS: 100 11:38:22 -177.292453 0.000000 BFGS: 101 11:38:22 -177.292453 0.000000 BFGS: 102 11:38:22 -177.292453 0.000000 BFGS: 103 11:38:22 -177.292453 0.000000 BFGS: 104 11:38:22 -177.292453 0.000000 BFGS: 105 11:38:22 -177.292453 0.000000 Minimization converged after 105 steps. Maximum force component: 9.53106682466398e-09 eV/Angstrom Maximum stress component: 2.5792463810126626e-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 = [[1.56656051e-38 0.00000000e+00 1.24881466e-01] [0.00000000e+00 4.47434170e-35 3.39244893e-01] [5.43359301e-37 0.00000000e+00 5.53490686e-01] [1.29883727e-35 0.00000000e+00 9.82302702e-01] [0.00000000e+00 2.01171164e-35 7.67737290e-01] [3.33333333e-01 6.66666667e-01 8.39129748e-01] [3.33333333e-01 6.66666667e-01 5.34914930e-02] [3.33333333e-01 6.66666667e-01 2.68054499e-01] [3.33333333e-01 6.66666667e-01 4.10633337e-01] [3.33333333e-01 6.66666667e-01 6.96551579e-01] [6.66666667e-01 3.33333333e-01 4.82303485e-01] [6.66666667e-01 3.33333333e-01 6.24881549e-01] [6.66666667e-01 3.33333333e-01 9.10702112e-01] [6.66666667e-01 3.33333333e-01 1.96453805e-01] [0.00000000e+00 1.75623869e-35 9.28700425e-01] [0.00000000e+00 4.29483812e-36 7.14326469e-01] [0.00000000e+00 3.21323791e-37 5.00080936e-01] [0.00000000e+00 9.58593886e-36 2.85835210e-01] [1.50263597e-36 1.27444566e-36 7.12456585e-02] [3.33333333e-01 6.66666667e-01 8.07170238e-05] [3.33333333e-01 6.66666667e-01 2.14452174e-01] [3.33333333e-01 6.66666667e-01 3.56996894e-01] [3.33333333e-01 6.66666667e-01 6.42958509e-01] [3.33333333e-01 6.66666667e-01 7.85494323e-01] [6.66666667e-01 3.33333333e-01 1.42882999e-01] [6.66666667e-01 3.33333333e-01 4.28710326e-01] [6.66666667e-01 3.33333333e-01 5.71245425e-01] [6.66666667e-01 3.33333333e-01 8.57131313e-01]] cellpar = Cell([[3.077397212293191, 1.1102477992006987e-18, 3.8375528693828186e-41], [-1.5386986061465955, 2.6651041633813293, 1.4451992982178733e-38], [4.393721357088245e-40, 1.0794325418827329e-39, 35.22381899399256]]) forces = [[ 3.34986110e-50 8.22980975e-50 2.68553446e-09] [ 6.03484916e-51 1.48261850e-50 4.83804996e-10] [ 7.24371126e-50 1.77960709e-49 5.80717696e-09] [-1.15491068e-51 -2.83734007e-51 -9.25874932e-11] [ 3.23685113e-30 -2.80319531e-30 -7.16071602e-09] [-8.35994055e-50 -2.05383800e-49 -6.70204159e-09] [-2.93304664e-50 -7.20579602e-50 -2.35138042e-09] [-9.50173326e-50 -2.33434923e-49 -7.61740004e-09] [ 4.02835434e-50 9.89670579e-50 3.22947252e-09] [ 3.23685113e-30 -2.80319531e-30 4.74393058e-09] [ 6.35568692e-50 1.56144068e-49 5.09526088e-09] [ 4.06592916e-50 9.98901816e-50 3.25959570e-09] [ 3.46215896e-51 8.50569879e-51 2.77556200e-10] [-8.33751466e-50 -2.04832849e-49 -6.68406308e-09] [ 4.53569927e-50 1.11431313e-49 3.63620350e-09] [ 7.93186065e-51 1.94866898e-50 6.35885622e-10] [ 8.61409501e-50 2.11627769e-49 6.90579349e-09] [-6.32243840e-50 -1.55327232e-49 -5.06860603e-09] [ 2.50396507e-50 6.15164495e-50 2.00739203e-09] [-4.12172965e-50 -1.01261067e-49 -3.30433014e-09] [-1.00961023e-49 -2.48037154e-49 -8.09389700e-09] [ 7.29682457e-50 1.79265576e-49 5.84975712e-09] [ 6.29159678e-50 1.54569527e-49 5.04388076e-09] [-1.18887881e-49 -2.92079166e-49 -9.53106682e-09] [ 9.13223286e-51 2.24357180e-50 7.32117700e-10] [ 4.57212157e-50 1.12326122e-49 3.66540273e-09] [ 6.48828601e-50 1.59401712e-49 5.20156362e-09] [-3.31082325e-50 -8.13390305e-50 -2.65423838e-09]] stress = [-1.50433337e-12 -1.50433337e-12 -2.57924638e-11 -9.27794994e-48 -3.26216639e-48 -3.80035049e-28] energy per atom = -6.3318733254646276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0