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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 12:40:37 -177.424292 0.209682 BFGS: 1 12:40:38 -177.427864 0.175768 BFGS: 2 12:40:38 -177.429929 0.161278 BFGS: 3 12:40:38 -177.434336 0.147962 BFGS: 4 12:40:38 -177.438797 0.192468 BFGS: 5 12:40:38 -177.444497 0.167633 BFGS: 6 12:40:38 -177.448691 0.100917 BFGS: 7 12:40:38 -177.451026 0.088559 BFGS: 8 12:40:38 -177.451993 0.063264 BFGS: 9 12:40:38 -177.452393 0.039581 BFGS: 10 12:40:38 -177.452531 0.016693 BFGS: 11 12:40:39 -177.452571 0.010957 BFGS: 12 12:40:39 -177.452584 0.008661 BFGS: 13 12:40:39 -177.452591 0.006954 BFGS: 14 12:40:39 -177.452596 0.006827 BFGS: 15 12:40:39 -177.452601 0.006580 BFGS: 16 12:40:39 -177.452607 0.007717 BFGS: 17 12:40:39 -177.452613 0.007271 BFGS: 18 12:40:39 -177.452620 0.006209 BFGS: 19 12:40:39 -177.452627 0.006678 BFGS: 20 12:40:40 -177.452633 0.005146 BFGS: 21 12:40:40 -177.452640 0.005905 BFGS: 22 12:40:40 -177.452645 0.005080 BFGS: 23 12:40:40 -177.452649 0.002861 BFGS: 24 12:40:40 -177.452649 0.001106 BFGS: 25 12:40:40 -177.452650 0.000578 BFGS: 26 12:40:40 -177.452650 0.000286 BFGS: 27 12:40:40 -177.452650 0.000307 BFGS: 28 12:40:40 -177.452650 0.000399 BFGS: 29 12:40:41 -177.452650 0.000351 BFGS: 30 12:40:41 -177.452650 0.000204 BFGS: 31 12:40:41 -177.452650 0.000057 BFGS: 32 12:40:41 -177.452650 0.000010 BFGS: 33 12:40:41 -177.452650 0.000004 BFGS: 34 12:40:41 -177.452650 0.000002 BFGS: 35 12:40:41 -177.452650 0.000005 BFGS: 36 12:40:41 -177.452650 0.000007 BFGS: 37 12:40:41 -177.452650 0.000009 BFGS: 38 12:40:42 -177.452650 0.000007 BFGS: 39 12:40:42 -177.452650 0.000003 BFGS: 40 12:40:42 -177.452650 0.000002 BFGS: 41 12:40:42 -177.452650 0.000002 BFGS: 42 12:40:42 -177.452650 0.000001 BFGS: 43 12:40:42 -177.452650 0.000001 BFGS: 44 12:40:42 -177.452650 0.000001 BFGS: 45 12:40:42 -177.452650 0.000001 BFGS: 46 12:40:42 -177.452650 0.000000 BFGS: 47 12:40:43 -177.452650 0.000000 BFGS: 48 12:40:43 -177.452650 0.000000 BFGS: 49 12:40:43 -177.452650 0.000000 BFGS: 50 12:40:43 -177.452650 0.000000 BFGS: 51 12:40:43 -177.452650 0.000000 BFGS: 52 12:40:43 -177.452650 0.000000 BFGS: 53 12:40:43 -177.452650 0.000000 BFGS: 54 12:40:43 -177.452650 0.000000 BFGS: 55 12:40:43 -177.452650 0.000000 BFGS: 56 12:40:43 -177.452650 0.000000 BFGS: 57 12:40:44 -177.452650 0.000000 BFGS: 58 12:40:44 -177.452650 0.000000 BFGS: 59 12:40:44 -177.452650 0.000000 BFGS: 60 12:40:44 -177.452650 0.000000 BFGS: 61 12:40:44 -177.452650 0.000000 BFGS: 62 12:40:44 -177.452650 0.000000 BFGS: 63 12:40:44 -177.452650 0.000000 BFGS: 64 12:40:44 -177.452650 0.000000 BFGS: 65 12:40:45 -177.452650 0.000000 BFGS: 66 12:40:45 -177.452650 0.000000 BFGS: 67 12:40:45 -177.452650 0.000000 BFGS: 68 12:40:45 -177.452650 0.000000 BFGS: 69 12:40:45 -177.452650 0.000000 BFGS: 70 12:40:45 -177.452650 0.000000 BFGS: 71 12:40:45 -177.452650 0.000000 BFGS: 72 12:40:45 -177.452650 0.000000 BFGS: 73 12:40:45 -177.452650 0.000000 Minimization converged after 73 steps. Maximum force component: 9.240154842147526e-09 eV/Angstrom Maximum stress component: 1.4735459397670073e-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 = [[2.39154938e-43 0.00000000e+00 1.25000001e-01] [1.74702084e-36 0.00000000e+00 3.39285715e-01] [3.91795410e-36 0.00000000e+00 5.53571429e-01] [0.00000000e+00 4.76505117e-36 9.82142858e-01] [0.00000000e+00 2.12372263e-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] [1.20880863e-38 0.00000000e+00 9.28571429e-01] [1.38507575e-36 0.00000000e+00 7.14285715e-01] [4.47676950e-36 0.00000000e+00 5.00000001e-01] [1.19929864e-36 0.00000000e+00 2.85714286e-01] [9.09553103e-37 0.00000000e+00 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.71351871e-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([[3.084677811854343, 1.627541452905033e-18, -3.652224987778769e-39], [-1.5423389059271715, 2.6714093475560556, -6.197127405988554e-39], [-4.175665176323484e-38, -8.348874117055591e-38, 35.260804413044674]]) forces = [[-3.41263932e-48 -6.82327123e-48 2.88175422e-09] [ 1.09424029e-47 2.18783692e-47 -9.24015484e-09] [-5.32841963e-48 -1.06537049e-47 4.49950737e-09] [ 4.57104737e-48 9.13940593e-48 -3.85995525e-09] [-2.55941423e-48 -5.11732295e-48 2.16126056e-09] [-8.11127244e-31 7.02456799e-31 6.90023793e-09] [ 6.97301040e-48 1.39419191e-47 -5.88825841e-09] [-9.14664015e-49 -1.82879000e-48 7.72374881e-10] [ 4.93329995e-48 9.86369800e-48 -4.16585423e-09] [ 8.51864538e-48 1.70322799e-47 -7.19344765e-09] [-3.24450897e-30 2.80982719e-30 7.83663309e-09] [ 5.31564982e-48 1.06281728e-47 -4.48872409e-09] [-1.44288257e-51 -2.88491639e-51 1.21842144e-12] [-7.13798215e-48 -1.42717656e-47 6.02756644e-09] [ 2.63678306e-48 5.27201510e-48 -2.22659356e-09] [ 1.44991907e-48 2.89898526e-48 -1.22436332e-09] [-1.07036212e-47 -2.14009463e-47 9.03851911e-09] [ 7.28509960e-48 1.45659139e-47 -6.15179764e-09] [ 5.50071079e-49 1.09981859e-48 -4.64499617e-10] [ 6.59884653e-48 1.31938114e-47 -5.57230111e-09] [-7.76670136e-48 -1.55288341e-47 6.55847933e-09] [ 7.33609786e-48 1.46678804e-47 -6.19486239e-09] [ 1.05014294e-47 2.09966815e-47 -8.86778110e-09] [-7.15089658e-48 -1.42975868e-47 6.03847184e-09] [-5.62255673e-48 -1.12418061e-47 4.74788722e-09] [-1.75773511e-48 -3.51443628e-48 1.48429415e-09] [-1.92400258e-48 -3.84687341e-48 1.62469633e-09] [-5.88048653e-48 -1.17575140e-47 4.96569233e-09]] stress = [-2.32997590e-13 -2.32997590e-13 1.47354594e-11 1.13390924e-45 3.92799715e-46 8.64668176e-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