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 16:03:40 -22.361917 1.8879 BFGS: 1 16:03:40 -20.399666 9.8887 BFGS: 2 16:03:40 -22.386166 1.6804 BFGS: 3 16:03:40 -21.816653 5.6821 BFGS: 4 16:03:40 -22.424386 0.5645 BFGS: 5 16:03:40 -22.250836 2.8813 BFGS: 6 16:03:40 -22.428197 0.4495 BFGS: 7 16:03:40 -22.364870 2.3182 BFGS: 8 16:03:40 -22.428679 0.3550 BFGS: 9 16:03:40 -22.372276 1.5222 BFGS: 10 16:03:40 -22.431206 0.3098 BFGS: 11 16:03:40 -22.407980 1.2834 BFGS: 12 16:03:40 -22.432633 0.0769 BFGS: 13 16:03:41 -22.431241 0.2427 BFGS: 14 16:03:41 -22.432815 0.0747 BFGS: 15 16:03:41 -22.432454 0.1406 BFGS: 16 16:03:41 -22.433047 0.0728 BFGS: 17 16:03:41 -22.432985 0.1092 BFGS: 18 16:03:41 -22.433564 0.0657 BFGS: 19 16:03:41 -22.433884 0.1413 BFGS: 20 16:03:41 -22.434515 0.1930 BFGS: 21 16:03:41 -22.435147 0.0970 BFGS: 22 16:03:41 -22.435036 0.1496 BFGS: 23 16:03:41 -22.435643 0.0356 BFGS: 24 16:03:41 -22.435786 0.0230 BFGS: 25 16:03:41 -22.436037 0.0300 BFGS: 26 16:03:41 -22.436077 0.0122 BFGS: 27 16:03:41 -22.436090 0.0113 BFGS: 28 16:03:41 -22.436098 0.0110 BFGS: 29 16:03:42 -22.436122 0.0186 BFGS: 30 16:03:42 -22.436164 0.0262 BFGS: 31 16:03:42 -22.436256 0.0342 BFGS: 32 16:03:42 -22.436442 0.0396 BFGS: 33 16:03:42 -22.436778 0.0368 BFGS: 34 16:03:42 -22.437226 0.0290 BFGS: 35 16:03:42 -22.437594 0.0296 BFGS: 36 16:03:42 -22.437791 0.0269 BFGS: 37 16:03:42 -22.437933 0.0190 BFGS: 38 16:03:42 -22.438174 0.0259 BFGS: 39 16:03:42 -22.438631 0.0411 BFGS: 40 16:03:42 -22.439291 0.0547 BFGS: 41 16:03:42 -22.439806 0.0450 BFGS: 42 16:03:43 -22.439983 0.0161 BFGS: 43 16:03:43 -22.439999 0.0027 BFGS: 44 16:03:43 -22.440000 0.0003 BFGS: 45 16:03:43 -22.440000 0.0001 BFGS: 46 16:03:43 -22.440000 0.0000 BFGS: 47 16:03:43 -22.440000 0.0001 BFGS: 48 16:03:43 -22.440000 0.0001 BFGS: 49 16:03:43 -22.440000 0.0000 BFGS: 50 16:03:43 -22.440000 0.0000 BFGS: 51 16:03:43 -22.440000 0.0000 BFGS: 52 16:03:43 -22.440000 0.0000 BFGS: 53 16:03:43 -22.440000 0.0000 BFGS: 54 16:03:43 -22.440000 0.0000 BFGS: 55 16:03:43 -22.440000 0.0000 BFGS: 56 16:03:43 -22.440000 0.0000 BFGS: 57 16:03:43 -22.440000 0.0000 BFGS: 58 16:03:43 -22.440000 0.0000 Minimization converged after 58 steps. Maximum force component: 3.2857228049465448e-09 eV/Angstrom Maximum stress component: 2.4620843646107597e-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 3.27806099e-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 7.27175501e-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 2.95487188e-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 5.44804503e-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 1.24658657e-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 5.81740401e-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 3.69358985e-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 2.26232378e-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 2.53934302e-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 4.43230782e-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 2.16998404e-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 3.69358985e-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 5.90974376e-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 1.33892632e-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 5.17102579e-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 2.95487188e-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 5.88665882e-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 4.52464756e-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 6.83314122e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.0826991812278175, 4.580109370462258e-19, -1.5494461266701003e-17], [-1.5413495906139092, 2.66969580316878, 1.5525676344395403e-17], [2.4601048434162426e-17, 2.4219310706625793e-16, 83.06144026918756]]) forces = [[-2.56050156e-28 -2.52076992e-27 -8.64511721e-10] [-2.56050156e-28 -2.52076992e-27 -8.64511721e-10] [-2.56050156e-28 -2.52076992e-27 -8.64511721e-10] [-6.27794158e-28 -6.18052593e-27 -2.11964490e-09] [-6.27794158e-28 -6.18052593e-27 -2.11964490e-09] [-6.27794158e-28 -6.18052593e-27 -2.11964490e-09] [ 2.25723593e-28 2.23378649e-27 7.65768190e-10] [ 2.26804402e-28 2.23285048e-27 7.65768190e-10] [ 2.26804402e-28 2.23285048e-27 7.65768190e-10] [-5.91819293e-28 -5.82635954e-27 -1.99818162e-09] [-5.91819293e-28 -5.82635954e-27 -1.99818162e-09] [-5.91819293e-28 -5.82635954e-27 -1.99818162e-09] [ 9.61212900e-28 9.46297632e-27 3.24537908e-09] [ 9.61212900e-28 9.46297632e-27 3.24537908e-09] [ 9.61212900e-28 9.46297632e-27 3.24537908e-09] [-6.00397890e-29 -5.91081436e-28 -2.02714586e-10] [-6.00397890e-29 -5.91081436e-28 -2.02714586e-10] [-6.00397890e-29 -5.91081436e-28 -2.02714586e-10] [ 3.14916567e-28 3.10029965e-27 1.06326459e-09] [ 3.14916567e-28 3.10029965e-27 1.06326459e-09] [ 3.14916567e-28 3.10029965e-27 1.06326459e-09] [-3.78613544e-29 -3.72738547e-28 -1.27832707e-10] [-3.78613544e-29 -3.72738547e-28 -1.27832707e-10] [-3.78613544e-29 -3.72738547e-28 -1.27832707e-10] [-1.52820869e-28 -1.50449528e-27 -5.15974818e-10] [-1.52820869e-28 -1.50449528e-27 -5.15974818e-10] [-1.52820869e-28 -1.50449528e-27 -5.15974818e-10] [-4.79703196e-29 -5.18565140e-28 -1.76560692e-10] [-4.79703196e-29 -5.22309173e-28 -1.76560692e-10] [-4.79703196e-29 -5.22309173e-28 -1.76560692e-10] [ 3.17424096e-29 3.12498584e-28 1.07173085e-10] [ 3.17424096e-29 3.12498584e-28 1.07173085e-10] [ 3.17424096e-29 3.12498584e-28 1.07173085e-10] [-4.71391467e-28 -4.64076824e-27 -1.59157665e-09] [-4.71391467e-28 -4.64076824e-27 -1.59157665e-09] [-4.71391467e-28 -4.64076824e-27 -1.59157665e-09] [-1.48439880e-28 -1.36875406e-27 -4.71989707e-10] [-1.48439880e-28 -1.36875406e-27 -4.71989707e-10] [-1.52763117e-28 -1.36875406e-27 -4.71989707e-10] [-5.08371396e-28 -5.00482930e-27 -1.71643337e-09] [-5.08371396e-28 -5.00482930e-27 -1.71643337e-09] [-5.08371396e-28 -5.00482930e-27 -1.71643337e-09] [-7.22029205e-28 -7.20086495e-27 -2.46700764e-09] [-7.22029205e-28 -7.20086495e-27 -2.46700764e-09] [-7.17705968e-28 -7.20086495e-27 -2.46700764e-09] [-3.11385560e-28 -3.06553749e-27 -1.05134272e-09] [-3.11385560e-28 -3.06553749e-27 -1.05134272e-09] [-3.11385560e-28 -3.06553749e-27 -1.05134272e-09] [ 4.46931253e-28 4.39996161e-27 1.50899071e-09] [ 4.46931253e-28 4.39996161e-27 1.50899071e-09] [ 4.46931253e-28 4.39996161e-27 1.50899071e-09] [ 9.73161862e-28 9.58061180e-27 3.28572280e-09] [ 9.73161862e-28 9.58061180e-27 3.28572280e-09] [ 9.73161862e-28 9.58061180e-27 3.28572280e-09] [-4.89992596e-30 -4.82389316e-29 -1.65438034e-11] [-4.89992596e-30 -4.82389316e-29 -1.65438034e-11] [-4.89992596e-30 -4.82389316e-29 -1.65438034e-11] [ 1.17211087e-28 1.15392307e-27 3.95744178e-10] [ 1.17211087e-28 1.15392307e-27 3.95744178e-10] [ 1.17211087e-28 1.15392307e-27 3.95744178e-10] [ 5.95533820e-28 5.95553955e-27 2.03991653e-09] [ 5.95533820e-28 5.95553955e-27 2.03991653e-09] [ 5.95533820e-28 5.95553955e-27 2.03991653e-09] [ 2.64712599e-28 2.65609979e-27 9.08355761e-10] [ 2.64712599e-28 2.65609979e-27 9.08355761e-10] [ 2.64712599e-28 2.65235575e-27 9.08355761e-10]] stress = [ 2.16919851e-12 2.16919851e-12 -2.46208436e-11 2.01894679e-27 -3.50801753e-27 3.05684235e-28] energy per atom = -0.34000000000657016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0