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 15:30:32 -9.495945 1.4951 BFGS: 1 15:30:32 -8.883663 8.1138 BFGS: 2 15:30:32 -9.502212 1.0969 BFGS: 3 15:30:32 -9.320364 4.3980 BFGS: 4 15:30:32 -9.512225 0.7275 BFGS: 5 15:30:32 -9.451541 3.1386 BFGS: 6 15:30:32 -9.515290 0.6621 BFGS: 7 15:30:32 -9.462388 3.0723 BFGS: 8 15:30:32 -9.516412 0.4748 BFGS: 9 15:30:32 -9.502377 1.8262 BFGS: 10 15:30:32 -9.517130 0.1979 BFGS: 11 15:30:32 -9.509864 1.0306 BFGS: 12 15:30:32 -9.517482 0.1109 BFGS: 13 15:30:32 -9.515598 0.5726 BFGS: 14 15:30:32 -9.517562 0.0810 BFGS: 15 15:30:32 -9.516974 0.2369 BFGS: 16 15:30:32 -9.517660 0.0746 BFGS: 17 15:30:32 -9.517055 0.3208 BFGS: 18 15:30:32 -9.517745 0.0491 BFGS: 19 15:30:32 -9.517432 0.2154 BFGS: 20 15:30:32 -9.517845 0.0460 BFGS: 21 15:30:32 -9.517858 0.0745 BFGS: 22 15:30:32 -9.518059 0.0540 BFGS: 23 15:30:32 -9.518148 0.1732 BFGS: 24 15:30:32 -9.518172 0.1318 BFGS: 25 15:30:32 -9.518066 0.2150 BFGS: 26 15:30:32 -9.518189 0.1214 BFGS: 27 15:30:32 -9.518342 0.0325 BFGS: 28 15:30:32 -9.518350 0.0242 BFGS: 29 15:30:32 -9.518354 0.0254 BFGS: 30 15:30:32 -9.518366 0.0115 BFGS: 31 15:30:33 -9.518379 0.0120 BFGS: 32 15:30:33 -9.518433 0.0382 BFGS: 33 15:30:33 -9.518527 0.0713 BFGS: 34 15:30:33 -9.518714 0.1017 BFGS: 35 15:30:33 -9.518986 0.1031 BFGS: 36 15:30:33 -9.519312 0.0652 BFGS: 37 15:30:33 -9.519606 0.0412 BFGS: 38 15:30:33 -9.519816 0.0587 BFGS: 39 15:30:33 -9.519925 0.0430 BFGS: 40 15:30:33 -9.519961 0.0181 BFGS: 41 15:30:33 -9.519975 0.0099 BFGS: 42 15:30:33 -9.519985 0.0161 BFGS: 43 15:30:33 -9.519994 0.0141 BFGS: 44 15:30:33 -9.519998 0.0066 BFGS: 45 15:30:33 -9.519999 0.0013 BFGS: 46 15:30:33 -9.519999 0.0009 BFGS: 47 15:30:33 -9.519999 0.0010 BFGS: 48 15:30:33 -9.520000 0.0009 BFGS: 49 15:30:33 -9.520000 0.0008 BFGS: 50 15:30:33 -9.520000 0.0010 BFGS: 51 15:30:33 -9.520000 0.0009 BFGS: 52 15:30:33 -9.520000 0.0004 BFGS: 53 15:30:33 -9.520000 0.0001 BFGS: 54 15:30:33 -9.520000 0.0000 BFGS: 55 15:30:33 -9.520000 0.0000 BFGS: 56 15:30:33 -9.520000 0.0000 BFGS: 57 15:30:33 -9.520000 0.0000 BFGS: 58 15:30:33 -9.520000 0.0000 BFGS: 59 15:30:33 -9.520000 0.0000 BFGS: 60 15:30:33 -9.520000 0.0000 BFGS: 61 15:30:33 -9.520000 0.0000 BFGS: 62 15:30:33 -9.520000 0.0000 BFGS: 63 15:30:33 -9.520000 0.0000 BFGS: 64 15:30:33 -9.520000 0.0000 Minimization converged after 64 steps. Maximum force component: 9.325836103357684e-09 eV/Angstrom Maximum stress component: 1.8487088087492277e-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 = [[0.00000000e+00 0.00000000e+00 1.25000001e-01] [1.41648321e-35 0.00000000e+00 3.39285715e-01] [0.00000000e+00 8.01530494e-35 5.53571429e-01] [3.47770935e-35 3.16885599e-34 9.82142858e-01] [0.00000000e+00 1.05355890e-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] [0.00000000e+00 7.67754572e-35 9.28571429e-01] [0.00000000e+00 1.88084273e-36 7.14285715e-01] [4.51684270e-36 0.00000000e+00 5.00000001e-01] [0.00000000e+00 5.25485213e-35 2.85714286e-01] [1.30524926e-34 0.00000000e+00 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.96104072e-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, -4.628634394615539e-19, -2.6158271832208073e-27], [-1.5413495906539012, 2.669695803238049, -5.2316543664226234e-27], [-2.990014823382248e-26, -8.631429315787075e-26, 35.23818678191395]]) forces = [[ 4.77598969e-36 1.37870947e-35 -5.62864155e-09] [-6.31385957e-36 -1.82265426e-35 7.44106554e-09] [ 6.59015279e-36 1.90241324e-35 -7.76668507e-09] [ 5.03140991e-36 1.45244293e-35 -5.92966165e-09] [-7.01595176e-36 -2.02533082e-35 8.26850144e-09] [-5.59245816e-36 -1.61440361e-35 6.59087318e-09] [ 7.55432771e-36 2.18074657e-35 -8.90299301e-09] [-6.91123670e-36 -1.99510218e-35 8.14509171e-09] [-1.33490214e-36 -3.85353056e-36 1.57322066e-09] [ 2.59394200e-29 -2.24642063e-29 3.01655145e-09] [ 4.50017276e-36 1.29908798e-35 -5.30358335e-09] [ 3.55797869e-36 1.02709998e-35 -4.19318047e-09] [-4.33551974e-37 -1.25155674e-36 5.10953502e-10] [-1.47343009e-36 -4.25342631e-36 1.73647985e-09] [ 3.23962068e-36 9.35197935e-36 -3.81798637e-09] [-6.24869592e-36 -1.80384314e-35 7.36426831e-09] [ 6.85546633e-36 1.97900267e-35 -8.07936473e-09] [-7.91311663e-36 -2.28432001e-35 9.32583610e-09] [ 6.79342047e-36 1.96109157e-35 -8.00624189e-09] [ 7.22159979e-36 2.08469629e-35 -8.51086357e-09] [-5.56898248e-36 -1.60762677e-35 6.56320642e-09] [-3.94483631e-36 -1.13877615e-35 4.64910332e-09] [-1.30470105e-37 -3.76634751e-37 1.53762780e-10] [-7.40154818e-36 -2.13664292e-35 8.72293793e-09] [ 1.21548746e-36 3.50881006e-36 -1.43248702e-09] [ 2.61637697e-36 7.55282974e-36 -3.08347570e-09] [ 5.88568665e-36 1.69905139e-35 -6.93645141e-09] [-2.99505918e-36 -8.64599111e-36 3.52976359e-09]] stress = [-1.60056579e-14 -1.60056579e-14 -1.84870881e-12 -1.01509676e-34 -3.51639833e-35 -1.14660860e-30] energy per atom = -0.3400000000065709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0