element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 20:40:55 -18.264522 2.027789 BFGS: 1 20:40:55 -15.724172 11.064081 BFGS: 2 20:40:56 -18.293790 1.805867 BFGS: 3 20:40:56 -17.781382 6.130257 BFGS: 4 20:40:56 -18.331444 0.901621 BFGS: 5 20:40:57 -17.965212 4.387373 BFGS: 6 20:40:57 -18.348532 0.416396 BFGS: 7 20:40:58 -18.291873 2.130523 BFGS: 8 20:40:58 -18.349405 0.370062 BFGS: 9 20:40:58 -18.310590 1.743596 BFGS: 10 20:40:59 -18.351706 0.095761 BFGS: 11 20:40:59 -18.350624 0.201750 BFGS: 12 20:41:00 -18.352101 0.092184 BFGS: 13 20:41:00 -18.352356 0.088716 BFGS: 14 20:41:00 -18.353014 0.207580 BFGS: 15 20:41:01 -18.351754 0.461815 BFGS: 16 20:41:01 -18.354600 0.108369 BFGS: 17 20:41:02 -18.353497 0.284356 BFGS: 18 20:41:02 -18.355261 0.046174 BFGS: 19 20:41:02 -18.355538 0.040187 BFGS: 20 20:41:03 -18.356047 0.046996 BFGS: 21 20:41:03 -18.356130 0.021546 BFGS: 22 20:41:04 -18.356208 0.016085 BFGS: 23 20:41:04 -18.356303 0.034961 BFGS: 24 20:41:04 -18.356442 0.048760 BFGS: 25 20:41:05 -18.356532 0.032163 BFGS: 26 20:41:05 -18.356561 0.012249 BFGS: 27 20:41:06 -18.356571 0.012208 BFGS: 28 20:41:06 -18.356586 0.015531 BFGS: 29 20:41:06 -18.356624 0.034507 BFGS: 30 20:41:07 -18.356721 0.063497 BFGS: 31 20:41:07 -18.356958 0.105872 BFGS: 32 20:41:08 -18.357483 0.156926 BFGS: 33 20:41:08 -18.358234 0.179898 BFGS: 34 20:41:08 -18.359004 0.162564 BFGS: 35 20:41:09 -18.359691 0.104619 BFGS: 36 20:41:09 -18.359981 0.020515 BFGS: 37 20:41:09 -18.359998 0.005052 BFGS: 38 20:41:10 -18.360000 0.000209 BFGS: 39 20:41:10 -18.360000 0.000136 BFGS: 40 20:41:11 -18.360000 0.000067 BFGS: 41 20:41:11 -18.360000 0.000039 BFGS: 42 20:41:11 -18.360000 0.000031 BFGS: 43 20:41:12 -18.360000 0.000023 BFGS: 44 20:41:12 -18.360000 0.000041 BFGS: 45 20:41:13 -18.360000 0.000041 BFGS: 46 20:41:13 -18.360000 0.000020 BFGS: 47 20:41:13 -18.360000 0.000004 BFGS: 48 20:41:14 -18.360000 0.000000 BFGS: 49 20:41:14 -18.360000 0.000000 BFGS: 50 20:41:14 -18.360000 0.000000 BFGS: 51 20:41:15 -18.360000 0.000000 Minimization converged after 51 steps. Maximum force component: 1.0192996076815088e-09 eV/Angstrom Maximum stress component: 3.091290787525754e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.87727877e-31 2.95487188e-31 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [1.13856080e-31 1.47743594e-31 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 8.86461563e-31 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 1.18194875e-30 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 5.90974376e-31 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 5.90974376e-31 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037037e-01] [1.00000000e+00 1.47743594e-30 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 1.18194875e-30 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 1.18194875e-30 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 8.86461563e-31 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 0.00000000e+00 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 1.18194875e-30 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 1.47743594e-31 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 2.95487188e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [3.25574527e-31 4.43230782e-31 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [2.05621678e-31 4.43230782e-31 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 0.00000000e+00 4.44998705e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.082699181289293, 1.1474314299560187e-18, -2.044736286496201e-17], [-1.5413495906446466, 2.6696958032220155, -2.373740013305128e-16], [-4.505948082614164e-16, -6.302291020880579e-15, 67.95936022187736]]) forces = [[-4.60980655e-27 -6.44415597e-26 6.94931668e-10] [-4.60872574e-27 -6.44415597e-26 6.94931668e-10] [-4.60980655e-27 -6.44453037e-26 6.94931668e-10] [ 1.24883312e-27 1.74669340e-26 -1.88350816e-10] [ 1.24450989e-27 1.74706780e-26 -1.88350816e-10] [ 1.24829272e-27 1.74669340e-26 -1.88350816e-10] [-1.80963137e-27 -2.53181553e-26 2.73012724e-10] [-1.81017178e-27 -2.53181553e-26 2.73012724e-10] [-1.81017178e-27 -2.53181553e-26 2.73012724e-10] [ 1.59592584e-27 2.22687437e-26 -2.40210814e-10] [ 1.59916827e-27 2.22687437e-26 -2.40210814e-10] [ 1.59457483e-27 2.22743597e-26 -2.40210814e-10] [-3.35167721e-27 -4.69730260e-26 5.06482856e-10] [-3.34951559e-27 -4.69748980e-26 5.06482856e-10] [-3.34303073e-27 -4.69767700e-26 5.06482856e-10] [ 3.53497237e-28 5.00467559e-27 -5.39466249e-11] [ 3.56604564e-28 5.00280357e-27 -5.39466249e-11] [ 3.57685373e-28 5.00280357e-27 -5.39466249e-11] [-4.53058294e-28 -6.29755507e-27 6.79284777e-11] [-4.52551664e-28 -6.29942709e-27 6.79284777e-11] [-4.56874901e-28 -6.29568306e-27 6.79284777e-11] [ 6.76264335e-27 9.45222012e-26 -1.01929961e-09] [ 6.76048173e-27 9.45222012e-26 -1.01929961e-09] [ 6.76048173e-27 9.45222012e-26 -1.01929961e-09] [-3.61164454e-28 -4.82859608e-27 5.21892159e-11] [-3.58462431e-28 -4.82859608e-27 5.21892159e-11] [-3.54679598e-28 -4.83234012e-27 5.21892159e-11] [ 2.78375074e-27 3.89106711e-26 -4.19604795e-10] [ 2.78429114e-27 3.89087991e-26 -4.19604795e-10] [ 2.78429114e-27 3.89087991e-26 -4.19604795e-10] [-2.73048035e-27 -3.81240631e-26 4.11162956e-10] [-2.72831873e-27 -3.81259352e-26 4.11162956e-10] [-2.72831873e-27 -3.81278072e-26 4.11162956e-10] [ 2.65768641e-27 3.71720066e-26 -4.00836105e-10] [ 2.65714600e-27 3.71720066e-26 -4.00836105e-10] [ 2.65768641e-27 3.71720066e-26 -4.00836105e-10] [-2.47068018e-27 -3.45564246e-26 3.72631555e-10] [-2.46635694e-27 -3.45601686e-26 3.72631555e-10] [-2.47068018e-27 -3.45564246e-26 3.72631555e-10] [ 9.79939221e-28 1.37060216e-26 -1.47795850e-10] [ 9.80276974e-28 1.37060216e-26 -1.47795850e-10] [ 9.79939221e-28 1.37060216e-26 -1.47795850e-10] [-5.73659902e-28 -8.05378742e-27 8.68462339e-11] [-5.77983139e-28 -8.05378742e-27 8.68462339e-11] [-5.71498283e-28 -8.05378742e-27 8.68462339e-11] [ 1.70374278e-28 2.34897977e-27 -2.53700764e-11] [ 1.71455087e-28 2.34897977e-27 -2.53700764e-11] [ 1.67131850e-28 2.35272381e-27 -2.53700764e-11] [-2.46668756e-27 -3.44722549e-26 3.71744117e-10] [-2.46479615e-27 -3.44741269e-26 3.71744117e-10] [-2.46479615e-27 -3.44741269e-26 3.71744117e-10] [ 2.27517515e-27 3.16614446e-26 -3.41515112e-10] [ 2.28814486e-27 3.16633167e-26 -3.41515112e-10] [ 2.27733677e-27 3.16670607e-26 -3.41515112e-10]] stress = [-1.38895016e-12 -1.38895016e-12 -3.09129079e-12 -4.16181203e-27 6.45908240e-27 -3.33261129e-29] energy per atom = -0.34000000000656994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0