element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 11:38:54 -10.843540 1.646390 BFGS: 1 11:38:55 -9.882663 8.678179 BFGS: 2 11:38:55 -10.853757 1.518853 BFGS: 3 11:38:55 -10.587691 5.151168 BFGS: 4 11:38:55 -10.873740 0.511209 BFGS: 5 11:38:55 -10.831619 2.576126 BFGS: 6 11:38:55 -10.875006 0.407587 BFGS: 7 11:38:55 -10.854977 1.774386 BFGS: 8 11:38:55 -10.875366 0.310645 BFGS: 9 11:38:55 -10.866227 0.928498 BFGS: 10 11:38:55 -10.876414 0.078126 BFGS: 11 11:38:56 -10.876383 0.128850 BFGS: 12 11:38:56 -10.876662 0.071182 BFGS: 13 11:38:56 -10.876413 0.260073 BFGS: 14 11:38:56 -10.877325 0.147601 BFGS: 15 11:38:56 -10.875324 0.581479 BFGS: 16 11:38:56 -10.877825 0.053154 BFGS: 17 11:38:56 -10.877971 0.035493 BFGS: 18 11:38:56 -10.878088 0.010832 BFGS: 19 11:38:56 -10.878099 0.011387 BFGS: 20 11:38:56 -10.878118 0.011685 BFGS: 21 11:38:57 -10.878129 0.011447 BFGS: 22 11:38:57 -10.878163 0.011551 BFGS: 23 11:38:57 -10.878232 0.026748 BFGS: 24 11:38:57 -10.878397 0.049174 BFGS: 25 11:38:57 -10.878687 0.068570 BFGS: 26 11:38:57 -10.879055 0.066582 BFGS: 27 11:38:57 -10.879319 0.037659 BFGS: 28 11:38:57 -10.879455 0.019561 BFGS: 29 11:38:57 -10.879567 0.033110 BFGS: 30 11:38:58 -10.879731 0.041145 BFGS: 31 11:38:58 -10.879901 0.032613 BFGS: 32 11:38:58 -10.879985 0.015151 BFGS: 33 11:38:58 -10.879999 0.002477 BFGS: 34 11:38:58 -10.880000 0.000112 BFGS: 35 11:38:58 -10.880000 0.000030 BFGS: 36 11:38:58 -10.880000 0.000014 BFGS: 37 11:38:58 -10.880000 0.000010 BFGS: 38 11:38:59 -10.880000 0.000003 BFGS: 39 11:38:59 -10.880000 0.000000 BFGS: 40 11:38:59 -10.880000 0.000000 BFGS: 41 11:38:59 -10.880000 0.000000 BFGS: 42 11:38:59 -10.880000 0.000000 BFGS: 43 11:38:59 -10.880000 0.000000 BFGS: 44 11:38:59 -10.880000 0.000000 BFGS: 45 11:38:59 -10.880000 0.000000 BFGS: 46 11:38:59 -10.880000 0.000000 BFGS: 47 11:39:00 -10.880000 0.000000 BFGS: 48 11:39:00 -10.880000 0.000000 BFGS: 49 11:39:00 -10.880000 0.000000 BFGS: 50 11:39:00 -10.880000 0.000000 BFGS: 51 11:39:00 -10.880000 0.000000 BFGS: 52 11:39:00 -10.880000 0.000000 BFGS: 53 11:39:00 -10.880000 0.000000 Minimization converged after 53 steps. Maximum force component: 9.614114171441202e-09 eV/Angstrom Maximum stress component: 1.4942852605818315e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.61620146e-33 9.23397462e-33 1.71872501e-01] [0.00000000e+00 0.00000000e+00 6.71872501e-01] [1.17082107e-32 5.54038477e-32 2.96872501e-01] [0.00000000e+00 0.00000000e+00 7.96872501e-01] [1.44695209e-32 3.69358985e-32 4.21872501e-01] [2.09421853e-32 7.38717970e-32 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725013e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [0.00000000e+00 0.00000000e+00 1.24997501e-01] [0.00000000e+00 0.00000000e+00 6.24997501e-01] [0.00000000e+00 0.00000000e+00 2.49997501e-01] [8.43428896e-32 1.84679492e-31 7.49997501e-01] [0.00000000e+00 0.00000000e+00 3.74997501e-01] [0.00000000e+00 0.00000000e+00 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.0826991813151126, 1.5044486214365776e-18, 1.9146302493697594e-17], [-1.5413495906575563, 2.669695803244378, 4.079762675572222e-17], [2.50062387240891e-16, 7.596509896750991e-16, 40.27221346517464]]) forces = [[ 2.23291263e-26 6.78985421e-26 3.59868690e-09] [ 2.23566869e-26 6.78788859e-26 3.59868690e-09] [ 5.04165245e-26 1.53112615e-25 8.11742518e-09] [ 5.03841002e-26 1.53129463e-25 8.11742518e-09] [-2.12956842e-26 -6.46578403e-26 -3.42807494e-09] [-2.12810933e-26 -6.46662644e-26 -3.42807494e-09] [-5.13627029e-26 -1.56024242e-25 -8.27163360e-09] [-5.13481120e-26 -1.56027050e-25 -8.27163360e-09] [-2.08594072e-26 -6.33676639e-26 -3.35937966e-09] [-2.08594072e-26 -6.33676639e-26 -3.35937966e-09] [ 5.21109065e-26 1.58304902e-25 8.39239189e-09] [ 5.21157702e-26 1.58302094e-25 8.39239189e-09] [ 2.01446323e-26 6.11808220e-26 3.24374394e-09] [ 2.01349050e-26 6.11864381e-26 3.24374394e-09] [-5.11199651e-26 -1.55357174e-25 -8.23567414e-09] [-5.11734652e-26 -1.55331902e-25 -8.23567414e-09] [ 4.74956640e-27 1.44889327e-26 7.67522268e-10] [ 4.77712703e-27 1.44805087e-26 7.67522268e-10] [ 5.82680591e-26 1.77044549e-25 9.38555966e-09] [ 5.82891349e-26 1.77036125e-25 9.38555966e-09] [-3.52967347e-27 -1.07050209e-26 -5.67665914e-10] [-3.51508254e-27 -1.07134450e-26 -5.67665914e-10] [-5.96880340e-26 -1.81354347e-25 -9.61411417e-09] [-5.97164052e-26 -1.81338903e-25 -9.61411417e-09] [-3.87409240e-26 -1.17688956e-25 -6.23917407e-09] [-3.87409240e-26 -1.17688956e-25 -6.23917407e-09] [ 4.44637260e-26 1.35066213e-25 7.16056259e-09] [ 4.44629154e-26 1.35067617e-25 7.16056259e-09] [ 3.89807269e-26 1.18401974e-25 6.27727181e-09] [ 3.89693784e-26 1.18407590e-25 6.27727181e-09] [-4.48920060e-26 -1.36327862e-25 -7.22744775e-09] [-4.48709302e-26 -1.36336286e-25 -7.22744775e-09]] stress = [-7.88970530e-13 -7.88970530e-13 1.49428526e-12 -6.16953480e-28 1.04115702e-27 -6.83743692e-29] energy per atom = -0.3400000000065686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0