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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 12:45:26 -177.424292 0.209682 BFGS: 1 12:45:26 -177.427864 0.175768 BFGS: 2 12:45:26 -177.429929 0.161278 BFGS: 3 12:45:26 -177.434336 0.147962 BFGS: 4 12:45:26 -177.438797 0.192468 BFGS: 5 12:45:27 -177.444497 0.167633 BFGS: 6 12:45:27 -177.448691 0.100917 BFGS: 7 12:45:27 -177.451026 0.088559 BFGS: 8 12:45:27 -177.451993 0.063264 BFGS: 9 12:45:27 -177.452393 0.039581 BFGS: 10 12:45:27 -177.452531 0.016693 BFGS: 11 12:45:27 -177.452571 0.010957 BFGS: 12 12:45:27 -177.452584 0.008661 BFGS: 13 12:45:27 -177.452591 0.006954 BFGS: 14 12:45:27 -177.452596 0.006827 BFGS: 15 12:45:28 -177.452601 0.006580 BFGS: 16 12:45:28 -177.452607 0.007717 BFGS: 17 12:45:28 -177.452613 0.007271 BFGS: 18 12:45:28 -177.452620 0.006209 BFGS: 19 12:45:28 -177.452627 0.006678 BFGS: 20 12:45:28 -177.452633 0.005146 BFGS: 21 12:45:28 -177.452640 0.005905 BFGS: 22 12:45:28 -177.452645 0.005080 BFGS: 23 12:45:28 -177.452649 0.002861 BFGS: 24 12:45:28 -177.452649 0.001106 BFGS: 25 12:45:28 -177.452650 0.000578 BFGS: 26 12:45:28 -177.452650 0.000286 BFGS: 27 12:45:28 -177.452650 0.000307 BFGS: 28 12:45:29 -177.452650 0.000399 BFGS: 29 12:45:29 -177.452650 0.000351 BFGS: 30 12:45:29 -177.452650 0.000204 BFGS: 31 12:45:29 -177.452650 0.000057 BFGS: 32 12:45:29 -177.452650 0.000010 BFGS: 33 12:45:29 -177.452650 0.000004 BFGS: 34 12:45:29 -177.452650 0.000002 BFGS: 35 12:45:29 -177.452650 0.000005 BFGS: 36 12:45:29 -177.452650 0.000007 BFGS: 37 12:45:29 -177.452650 0.000009 BFGS: 38 12:45:29 -177.452650 0.000007 BFGS: 39 12:45:29 -177.452650 0.000003 BFGS: 40 12:45:29 -177.452650 0.000002 BFGS: 41 12:45:29 -177.452650 0.000002 BFGS: 42 12:45:29 -177.452650 0.000001 BFGS: 43 12:45:29 -177.452650 0.000001 BFGS: 44 12:45:29 -177.452650 0.000001 BFGS: 45 12:45:29 -177.452650 0.000001 BFGS: 46 12:45:29 -177.452650 0.000000 BFGS: 47 12:45:29 -177.452650 0.000000 BFGS: 48 12:45:29 -177.452650 0.000000 BFGS: 49 12:45:29 -177.452650 0.000000 BFGS: 50 12:45:29 -177.452650 0.000000 BFGS: 51 12:45:29 -177.452650 0.000000 BFGS: 52 12:45:29 -177.452650 0.000000 BFGS: 53 12:45:29 -177.452650 0.000000 BFGS: 54 12:45:29 -177.452650 0.000000 BFGS: 55 12:45:29 -177.452650 0.000000 BFGS: 56 12:45:29 -177.452650 0.000000 BFGS: 57 12:45:29 -177.452650 0.000000 BFGS: 58 12:45:29 -177.452650 0.000000 BFGS: 59 12:45:29 -177.452650 0.000000 BFGS: 60 12:45:29 -177.452650 0.000000 BFGS: 61 12:45:29 -177.452650 0.000000 BFGS: 62 12:45:29 -177.452650 0.000000 BFGS: 63 12:45:29 -177.452650 0.000000 BFGS: 64 12:45:29 -177.452650 0.000000 BFGS: 65 12:45:29 -177.452650 0.000000 BFGS: 66 12:45:29 -177.452650 0.000000 BFGS: 67 12:45:29 -177.452650 0.000000 BFGS: 68 12:45:29 -177.452650 0.000000 BFGS: 69 12:45:29 -177.452650 0.000000 BFGS: 70 12:45:29 -177.452650 0.000000 BFGS: 71 12:45:29 -177.452650 0.000000 BFGS: 72 12:45:29 -177.452650 0.000000 BFGS: 73 12:45:29 -177.452650 0.000000 Minimization converged after 73 steps. Maximum force component: 9.240242263028216e-09 eV/Angstrom Maximum stress component: 1.4734853704155724e-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 1.25378411e-37 1.25000001e-01] [0.00000000e+00 6.70854004e-35 3.39285715e-01] [0.00000000e+00 2.00567671e-36 5.53571429e-01] [3.86660814e-36 0.00000000e+00 9.82142858e-01] [0.00000000e+00 8.40870149e-36 7.67857144e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714293e-02] [3.33333333e-01 6.66666667e-01 2.67857144e-01] [3.33333333e-01 6.66666667e-01 4.10714286e-01] [3.33333333e-01 6.66666667e-01 6.96428572e-01] [6.66666667e-01 3.33333333e-01 4.82142858e-01] [6.66666667e-01 3.33333333e-01 6.25000001e-01] [6.66666667e-01 3.33333333e-01 9.10714286e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [0.00000000e+00 0.00000000e+00 9.28571429e-01] [0.00000000e+00 2.68398517e-36 7.14285715e-01] [1.42626839e-36 0.00000000e+00 5.00000001e-01] [8.08378965e-38 0.00000000e+00 2.85714286e-01] [0.00000000e+00 7.71923263e-37 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.71362307e-10] [3.33333333e-01 6.66666667e-01 2.14285715e-01] [3.33333333e-01 6.66666667e-01 3.57142858e-01] [3.33333333e-01 6.66666667e-01 6.42857144e-01] [3.33333333e-01 6.66666667e-01 7.85714286e-01] [6.66666667e-01 3.33333333e-01 1.42857144e-01] [6.66666667e-01 3.33333333e-01 4.28571429e-01] [6.66666667e-01 3.33333333e-01 5.71428572e-01] [6.66666667e-01 3.33333333e-01 8.57142858e-01]] cellpar = Cell([[3.0846778118543385, 2.204848944796861e-18, 4.7086734443847335e-37], [-1.5423389059271693, 2.6714093475560574, 9.488416659453642e-37], [5.3835446520144786e-36, 1.5306334377458114e-35, 35.260804413044674]]) forces = [[ 1.58423290e-30 -1.40491360e-30 2.88170454e-09] [-1.41078054e-45 -4.01108937e-45 -9.24024226e-09] [-1.48759469e-30 1.40491360e-30 4.49947555e-09] [-5.89293075e-46 -1.67546058e-45 -3.85971497e-09] [ 3.30005862e-46 9.38262874e-46 2.16145178e-09] [ 1.05351585e-45 2.99532500e-45 6.90025231e-09] [-8.98987482e-46 -2.55597453e-45 -5.88813204e-09] [ 1.17925596e-46 3.35282554e-46 7.72381699e-10] [-6.36023511e-46 -1.80832317e-45 -4.16578706e-09] [-1.09831836e-45 -3.12270617e-45 -7.19369700e-09] [ 1.31808177e-30 -1.40491360e-30 7.83675309e-09] [-6.85356695e-46 -1.94858581e-45 -4.48890646e-09] [-1.41947268e-30 1.40491360e-30 1.27867971e-12] [ 9.20268787e-46 2.61648090e-45 6.02751900e-09] [ 3.29520443e-31 -9.66358793e-46 -2.22671821e-09] [-1.86935326e-46 -5.31488971e-46 -1.22437732e-09] [ 1.39412495e-30 -1.40491360e-30 9.03866246e-09] [-9.39231883e-46 -2.67039621e-45 -6.15172231e-09] [ 3.24450897e-30 -2.80982719e-30 -4.64552043e-10] [-8.50827402e-46 -2.41904722e-45 -5.57269616e-09] [ 1.00133962e-45 2.84697908e-45 6.55851167e-09] [-9.45815175e-46 -2.68911363e-45 -6.19484114e-09] [-1.35384591e-45 -3.84921452e-45 -8.86733538e-09] [ 3.24450897e-30 -2.80982719e-30 6.03841162e-09] [ 2.02781811e-31 2.06116536e-45 4.74791914e-09] [ 2.26603737e-46 6.44273020e-46 1.48419500e-09] [ 1.41947268e-30 -1.40491360e-30 1.62459448e-09] [ 7.58138983e-46 2.15551826e-45 4.96561134e-09]] stress = [-2.34014660e-13 -2.34014660e-13 1.47348537e-11 -1.45592482e-43 -5.04347010e-44 -4.85798981e-29] energy per atom = -6.337594632028311 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0