element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 13:19:20 -22.361917 1.887876 BFGS: 1 13:19:21 -20.399666 9.888652 BFGS: 2 13:19:21 -22.386166 1.680399 BFGS: 3 13:19:21 -21.816653 5.682089 BFGS: 4 13:19:22 -22.424386 0.564500 BFGS: 5 13:19:22 -22.250836 2.881266 BFGS: 6 13:19:22 -22.428197 0.449477 BFGS: 7 13:19:22 -22.364870 2.318241 BFGS: 8 13:19:23 -22.428679 0.355021 BFGS: 9 13:19:23 -22.372276 1.522232 BFGS: 10 13:19:24 -22.431206 0.309796 BFGS: 11 13:19:24 -22.407980 1.283409 BFGS: 12 13:19:25 -22.432633 0.076925 BFGS: 13 13:19:25 -22.431241 0.242677 BFGS: 14 13:19:25 -22.432815 0.074699 BFGS: 15 13:19:26 -22.432454 0.140632 BFGS: 16 13:19:26 -22.433047 0.072810 BFGS: 17 13:19:26 -22.432985 0.109240 BFGS: 18 13:19:27 -22.433564 0.065663 BFGS: 19 13:19:27 -22.433884 0.141261 BFGS: 20 13:19:27 -22.434515 0.192993 BFGS: 21 13:19:28 -22.435147 0.096957 BFGS: 22 13:19:28 -22.435036 0.149596 BFGS: 23 13:19:28 -22.435643 0.035585 BFGS: 24 13:19:29 -22.435786 0.022958 BFGS: 25 13:19:30 -22.436037 0.030012 BFGS: 26 13:19:30 -22.436077 0.012199 BFGS: 27 13:19:31 -22.436090 0.011318 BFGS: 28 13:19:31 -22.436098 0.011032 BFGS: 29 13:19:32 -22.436122 0.018614 BFGS: 30 13:19:32 -22.436164 0.026209 BFGS: 31 13:19:33 -22.436256 0.034230 BFGS: 32 13:19:34 -22.436442 0.039605 BFGS: 33 13:19:34 -22.436778 0.036788 BFGS: 34 13:19:35 -22.437226 0.029023 BFGS: 35 13:19:35 -22.437594 0.029603 BFGS: 36 13:19:35 -22.437791 0.026903 BFGS: 37 13:19:35 -22.437933 0.019020 BFGS: 38 13:19:36 -22.438174 0.025863 BFGS: 39 13:19:36 -22.438631 0.041122 BFGS: 40 13:19:36 -22.439291 0.054681 BFGS: 41 13:19:37 -22.439806 0.045006 BFGS: 42 13:19:37 -22.439983 0.016109 BFGS: 43 13:19:37 -22.439999 0.002721 BFGS: 44 13:19:37 -22.440000 0.000346 BFGS: 45 13:19:38 -22.440000 0.000127 BFGS: 46 13:19:38 -22.440000 0.000045 BFGS: 47 13:19:38 -22.440000 0.000081 BFGS: 48 13:19:39 -22.440000 0.000065 BFGS: 49 13:19:39 -22.440000 0.000022 BFGS: 50 13:19:39 -22.440000 0.000003 BFGS: 51 13:19:40 -22.440000 0.000002 BFGS: 52 13:19:40 -22.440000 0.000001 BFGS: 53 13:19:41 -22.440000 0.000002 BFGS: 54 13:19:41 -22.440000 0.000002 BFGS: 55 13:19:41 -22.440000 0.000001 BFGS: 56 13:19:42 -22.440000 0.000001 BFGS: 57 13:19:42 -22.440000 0.000000 BFGS: 58 13:19:42 -22.440000 0.000000 Minimization converged after 58 steps. Maximum force component: 3.2876214343483895e-09 eV/Angstrom Maximum stress component: 2.461072733369205e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.07868604e-31 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063643e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 3.18572124e-31 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 8.31057716e-32 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 3.87826934e-31 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 5.54038477e-31 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 1.43126607e-31 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 6.37144249e-31 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157880e-01] [0.00000000e+00 4.15528858e-31 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 2.21615391e-31 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 4.52464756e-31 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 1.32738385e-32 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 4.15528858e-31 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 2.21615391e-31 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 4.43230782e-31 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 6.18676300e-31 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 1.24658657e-31 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 5.44804503e-31 8.18157879e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 3.09338150e-31 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 7.04090565e-32 9.08851522e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 2.63168277e-31 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 4.43230782e-31 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 7.01782071e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.082699181227812, -3.2823563851446583e-18, -1.5494461266741783e-17], [-1.5413495906139065, 2.669695803168773, 1.5525676344438898e-17], [2.4601048433059906e-17, 2.4219310706697865e-16, 83.06144026918741]]) forces = [[-2.56542034e-28 -2.52561237e-27 -8.66172467e-10] [-2.56542034e-28 -2.52561237e-27 -8.66172467e-10] [-2.56592697e-28 -2.52561237e-27 -8.66172467e-10] [-6.27613260e-28 -6.17874502e-27 -2.11903413e-09] [-6.27613260e-28 -6.17874502e-27 -2.11903413e-09] [-6.27613260e-28 -6.17874502e-27 -2.11903413e-09] [ 2.26549673e-28 2.23034272e-27 7.64908137e-10] [ 2.26549673e-28 2.23034272e-27 7.64908137e-10] [ 2.26549673e-28 2.23034272e-27 7.64908137e-10] [-5.83897153e-28 -5.84097856e-27 -2.00062722e-09] [-5.83897153e-28 -5.84097856e-27 -2.00062722e-09] [-5.83897153e-28 -5.84097856e-27 -2.00062722e-09] [ 9.61420103e-28 9.46501620e-27 3.24607867e-09] [ 9.61420103e-28 9.46501620e-27 3.24607867e-09] [ 9.61420103e-28 9.46501620e-27 3.24607867e-09] [-6.06419765e-29 -5.97009870e-28 -2.04747774e-10] [-6.06419765e-29 -5.97009870e-28 -2.04747774e-10] [-6.06419765e-29 -5.97009870e-28 -2.04747774e-10] [ 3.23542084e-28 3.09260526e-27 1.06319383e-09] [ 3.23542084e-28 3.09260526e-27 1.06319383e-09] [ 3.23542084e-28 3.09260526e-27 1.06319383e-09] [-3.77408292e-29 -3.71551997e-28 -1.27425774e-10] [-3.77408292e-29 -3.71551997e-28 -1.27425774e-10] [-3.77408292e-29 -3.71551997e-28 -1.27425774e-10] [-1.53099362e-28 -1.50723699e-27 -5.16915103e-10] [-1.53099362e-28 -1.50723699e-27 -5.16915103e-10] [-1.53099362e-28 -1.50723699e-27 -5.16915103e-10] [-5.15328756e-29 -5.07332332e-28 -1.73992376e-10] [-5.15328756e-29 -5.07332332e-28 -1.73992376e-10] [-5.15328756e-29 -5.07332332e-28 -1.73992376e-10] [ 3.18698182e-29 3.13752900e-28 1.07603260e-10] [ 3.18698182e-29 3.13752900e-28 1.07603260e-10] [ 3.18698182e-29 3.13752900e-28 1.07603260e-10] [-4.71714505e-28 -4.64394848e-27 -1.59266733e-09] [-4.71714505e-28 -4.64394848e-27 -1.59266733e-09] [-4.71714505e-28 -4.64394848e-27 -1.59266733e-09] [-1.39655080e-28 -1.37488034e-27 -4.71522673e-10] [-1.39655080e-28 -1.37488034e-27 -4.71522673e-10] [-1.39655080e-28 -1.37488034e-27 -4.71522673e-10] [-4.99872674e-28 -5.01377196e-27 -1.71693223e-09] [-4.99872674e-28 -5.01377196e-27 -1.71693223e-09] [-4.95549437e-28 -5.01377196e-27 -1.71693223e-09] [-7.30220805e-28 -7.18889873e-27 -2.46547183e-09] [-7.30220805e-28 -7.18889873e-27 -2.46547183e-09] [-7.30220805e-28 -7.18889873e-27 -2.46547183e-09] [-3.11354256e-28 -3.06522931e-27 -1.05123702e-09] [-3.11354256e-28 -3.06522931e-27 -1.05123702e-09] [-3.11354256e-28 -3.06522931e-27 -1.05123702e-09] [ 4.47242759e-28 4.40302834e-27 1.51004246e-09] [ 4.47242759e-28 4.40302834e-27 1.51004246e-09] [ 4.47242759e-28 4.40302834e-27 1.51004246e-09] [ 9.73724196e-28 9.58614789e-27 3.28762143e-09] [ 9.73724196e-28 9.58614789e-27 3.28762143e-09] [ 9.73724196e-28 9.58614789e-27 3.28762143e-09] [-2.74663764e-30 -5.01929579e-29 -1.65719290e-11] [-4.90825619e-30 -4.83209413e-29 -1.65719290e-11] [-4.90825619e-30 -4.83209413e-29 -1.65719290e-11] [ 1.25993782e-28 1.14777608e-27 3.96204107e-10] [ 1.25993782e-28 1.14777608e-27 3.96204107e-10] [ 1.30317019e-28 1.14777608e-27 3.96204107e-10] [ 6.04374169e-28 5.94996015e-27 2.04057112e-09] [ 6.04374169e-28 5.94996015e-27 2.04057112e-09] [ 6.04374169e-28 5.94996015e-27 2.04057112e-09] [ 2.68662379e-28 2.64493510e-27 9.07094844e-10] [ 2.68662379e-28 2.64493510e-27 9.07094844e-10] [ 2.68662379e-28 2.64493510e-27 9.07094844e-10]] stress = [ 2.16310530e-12 2.16310530e-12 -2.46107273e-11 2.01813241e-27 -3.50657460e-27 3.60211514e-28] energy per atom = -0.34000000000656844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0