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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 11:43:18 -9.495945 1.495136 BFGS: 1 11:43:18 -8.883663 8.113752 BFGS: 2 11:43:18 -9.502212 1.096905 BFGS: 3 11:43:18 -9.320364 4.398037 BFGS: 4 11:43:18 -9.512225 0.727538 BFGS: 5 11:43:19 -9.451541 3.138565 BFGS: 6 11:43:19 -9.515290 0.662135 BFGS: 7 11:43:19 -9.462388 3.072254 BFGS: 8 11:43:20 -9.516412 0.474840 BFGS: 9 11:43:20 -9.502377 1.826209 BFGS: 10 11:43:20 -9.517130 0.197920 BFGS: 11 11:43:20 -9.509864 1.030566 BFGS: 12 11:43:20 -9.517482 0.110872 BFGS: 13 11:43:21 -9.515598 0.572630 BFGS: 14 11:43:21 -9.517562 0.080966 BFGS: 15 11:43:21 -9.516974 0.236900 BFGS: 16 11:43:21 -9.517660 0.074582 BFGS: 17 11:43:21 -9.517055 0.320790 BFGS: 18 11:43:21 -9.517745 0.049139 BFGS: 19 11:43:21 -9.517432 0.215387 BFGS: 20 11:43:21 -9.517845 0.046040 BFGS: 21 11:43:21 -9.517858 0.074465 BFGS: 22 11:43:22 -9.518059 0.054036 BFGS: 23 11:43:22 -9.518148 0.173159 BFGS: 24 11:43:22 -9.518172 0.131798 BFGS: 25 11:43:22 -9.518066 0.214986 BFGS: 26 11:43:22 -9.518189 0.121368 BFGS: 27 11:43:22 -9.518342 0.032458 BFGS: 28 11:43:22 -9.518350 0.024247 BFGS: 29 11:43:22 -9.518354 0.025440 BFGS: 30 11:43:22 -9.518366 0.011524 BFGS: 31 11:43:22 -9.518379 0.012008 BFGS: 32 11:43:22 -9.518433 0.038181 BFGS: 33 11:43:22 -9.518527 0.071331 BFGS: 34 11:43:23 -9.518714 0.101725 BFGS: 35 11:43:23 -9.518986 0.103133 BFGS: 36 11:43:23 -9.519312 0.065175 BFGS: 37 11:43:23 -9.519606 0.041201 BFGS: 38 11:43:23 -9.519816 0.058701 BFGS: 39 11:43:23 -9.519925 0.042986 BFGS: 40 11:43:23 -9.519961 0.018148 BFGS: 41 11:43:23 -9.519975 0.009856 BFGS: 42 11:43:23 -9.519985 0.016149 BFGS: 43 11:43:23 -9.519994 0.014083 BFGS: 44 11:43:23 -9.519998 0.006583 BFGS: 45 11:43:23 -9.519999 0.001318 BFGS: 46 11:43:23 -9.519999 0.000869 BFGS: 47 11:43:23 -9.519999 0.001028 BFGS: 48 11:43:23 -9.520000 0.000937 BFGS: 49 11:43:23 -9.520000 0.000850 BFGS: 50 11:43:23 -9.520000 0.001020 BFGS: 51 11:43:23 -9.520000 0.000885 BFGS: 52 11:43:23 -9.520000 0.000441 BFGS: 53 11:43:24 -9.520000 0.000116 BFGS: 54 11:43:24 -9.520000 0.000017 BFGS: 55 11:43:24 -9.520000 0.000003 BFGS: 56 11:43:24 -9.520000 0.000002 BFGS: 57 11:43:24 -9.520000 0.000002 BFGS: 58 11:43:24 -9.520000 0.000001 BFGS: 59 11:43:24 -9.520000 0.000000 BFGS: 60 11:43:24 -9.520000 0.000000 BFGS: 61 11:43:24 -9.520000 0.000000 BFGS: 62 11:43:24 -9.520000 0.000000 BFGS: 63 11:43:24 -9.520000 0.000000 BFGS: 64 11:43:24 -9.520000 0.000000 Minimization converged after 64 steps. Maximum force component: 9.32538402054206e-09 eV/Angstrom Maximum stress component: 1.8599042322297563e-12 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 = [[1.22701638e-40 2.75193889e-40 1.25000001e-01] [8.33571138e-36 0.00000000e+00 3.39285715e-01] [0.00000000e+00 2.61304027e-34 5.53571429e-01] [1.05410431e-35 0.00000000e+00 9.82142858e-01] [0.00000000e+00 1.09087408e-34 7.67857144e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714294e-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] [2.12687882e-35 0.00000000e+00 9.28571429e-01] [1.29206766e-34 0.00000000e+00 7.14285715e-01] [0.00000000e+00 1.18301174e-34 5.00000001e-01] [0.00000000e+00 4.55776118e-36 2.85714286e-01] [0.00000000e+00 3.26360000e-35 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.96050115e-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([[3.0826991813078024, -1.1589743927459736e-18, -2.0447772229054688e-25], [-1.5413495906539012, 2.66969580323805, -4.08955444581135e-25], [-2.3372775717828137e-24, -6.747139176196541e-24, 35.238186781913974]]) forces = [[ 3.73341492e-34 1.07774405e-33 -5.62871838e-09] [-4.93580500e-34 -1.42484417e-33 7.44151318e-09] [ 5.15157271e-34 1.48713095e-33 -7.76681741e-09] [ 3.93321979e-34 1.13542275e-33 -5.92995608e-09] [-5.48517906e-34 -1.58343480e-33 8.26978219e-09] [-4.37129757e-34 -1.26188491e-33 6.59042820e-09] [ 5.90544862e-34 1.70475617e-33 -8.90340557e-09] [-5.40261166e-34 -1.55959965e-33 8.14529866e-09] [-1.04356523e-34 -3.01251334e-34 1.57334101e-09] [-2.00065902e-34 -5.77540513e-34 3.01631253e-09] [ 3.51720361e-34 1.01532923e-33 -5.30274535e-09] [ 2.78046346e-34 8.02650664e-34 -4.19199209e-09] [-3.39178458e-35 -9.79123871e-35 5.11365617e-10] [-1.15183878e-34 -3.32507216e-34 1.73658066e-09] [ 2.53252736e-34 7.31077677e-34 -3.81818888e-09] [-4.88412998e-34 -1.40992688e-33 7.36360484e-09] [ 5.35918978e-34 1.54706483e-33 -8.07983325e-09] [-6.18533838e-34 -1.78555339e-33 9.32538402e-09] [ 5.31021287e-34 1.53292642e-33 -8.00599276e-09] [ 5.64470437e-34 1.62948579e-33 -8.51029203e-09] [-4.35315620e-34 -1.25664795e-33 6.56307719e-09] [-3.08342516e-34 -8.90108173e-34 4.64875516e-09] [-1.01795688e-35 -2.93858840e-35 1.53473234e-10] [-5.78546885e-34 -1.67012100e-33 8.72251693e-09] [ 9.50083960e-35 2.74265615e-34 -1.43240309e-09] [ 2.04549182e-34 5.90482628e-34 -3.08390513e-09] [ 4.60129024e-34 1.32827808e-33 -6.93717883e-09] [-2.34137447e-34 -6.75896591e-34 3.52999541e-09]] stress = [-1.10941655e-14 -1.10941655e-14 -1.85990423e-12 -7.98300521e-33 -2.76539412e-33 -1.49964181e-30] energy per atom = -0.34000000000656583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0