element(s): ['Fe', 'Si'] AFLOW prototype label: A5B3_oC32_63_ceg_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1841', '0.58014954', '0.39852759', '0.22872689', '0.59074389', '0.66980269', '0.88664935', '0.8811133', '0.19726495', '0.20345628'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Si', 'Si'] representative atom coordinates = [[0. 0.22872689 0.25 ] [0.66980269 0. 0. ] [0.38664935 0.3811133 0.25 ] [0. 0.59074389 0.25 ] [0.69726495 0.70345628 0.25 ]] spacegroup = 63 cell = [[12.1841, 0, 0], [0, 7.0686, 0], [0, 0, 4.8557]] ========================================= Step Time Energy fmax BFGS: 0 11:05:30 -136.657060 1.971872 BFGS: 1 11:05:30 -137.141545 1.195339 BFGS: 2 11:05:30 -137.334930 0.997902 BFGS: 3 11:05:31 -137.415443 0.921396 BFGS: 4 11:05:31 -137.508687 0.837868 BFGS: 5 11:05:31 -137.594192 0.793073 BFGS: 6 11:05:31 -137.668887 0.710251 BFGS: 7 11:05:31 -137.737260 0.623355 BFGS: 8 11:05:31 -137.801944 0.567333 BFGS: 9 11:05:31 -137.863829 0.537895 BFGS: 10 11:05:31 -137.922827 0.508694 BFGS: 11 11:05:32 -137.978526 0.476972 BFGS: 12 11:05:32 -138.030450 0.441038 BFGS: 13 11:05:32 -138.078121 0.408356 BFGS: 14 11:05:33 -138.121055 0.379045 BFGS: 15 11:05:33 -138.158742 0.338277 BFGS: 16 11:05:33 -138.190617 0.285685 BFGS: 17 11:05:33 -138.216018 0.219937 BFGS: 18 11:05:33 -138.234079 0.150248 BFGS: 19 11:05:33 -138.242915 0.164376 BFGS: 20 11:05:34 -138.245980 0.158421 BFGS: 21 11:05:34 -138.249569 0.129057 BFGS: 22 11:05:34 -138.250463 0.115205 BFGS: 23 11:05:34 -138.251803 0.098642 BFGS: 24 11:05:34 -138.253663 0.084666 BFGS: 25 11:05:34 -138.256021 0.082420 BFGS: 26 11:05:34 -138.257855 0.080631 BFGS: 27 11:05:35 -138.259254 0.086175 BFGS: 28 11:05:35 -138.260775 0.086716 BFGS: 29 11:05:35 -138.262944 0.075388 BFGS: 30 11:05:35 -138.265483 0.056434 BFGS: 31 11:05:35 -138.267401 0.043217 BFGS: 32 11:05:35 -138.268276 0.028390 BFGS: 33 11:05:35 -138.268610 0.014845 BFGS: 34 11:05:35 -138.268760 0.013749 BFGS: 35 11:05:35 -138.268823 0.007899 BFGS: 36 11:05:35 -138.268855 0.007028 BFGS: 37 11:05:35 -138.268885 0.005696 BFGS: 38 11:05:35 -138.268916 0.007830 BFGS: 39 11:05:36 -138.268934 0.005932 BFGS: 40 11:05:36 -138.268940 0.003387 BFGS: 41 11:05:36 -138.268942 0.003142 BFGS: 42 11:05:36 -138.268942 0.002786 BFGS: 43 11:05:36 -138.268943 0.002480 BFGS: 44 11:05:36 -138.268943 0.002137 BFGS: 45 11:05:36 -138.268945 0.002086 BFGS: 46 11:05:36 -138.268947 0.002279 BFGS: 47 11:05:36 -138.268950 0.002263 BFGS: 48 11:05:36 -138.268951 0.001262 BFGS: 49 11:05:36 -138.268952 0.000329 BFGS: 50 11:05:36 -138.268952 0.000048 BFGS: 51 11:05:36 -138.268952 0.000016 BFGS: 52 11:05:36 -138.268952 0.000005 BFGS: 53 11:05:37 -138.268952 0.000001 BFGS: 54 11:05:37 -138.268952 0.000000 BFGS: 55 11:05:37 -138.268952 0.000000 Minimization converged after 55 steps. Maximum force component: 5.596307486865904e-09 eV/Angstrom Maximum stress component: 3.7148996771500966e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.78260240e-36 2.22102847e-01 2.50000000e-01] [5.45223036e-38 7.77897153e-01 7.50000000e-01] [5.00000000e-01 7.22102847e-01 2.50000000e-01] [5.00000000e-01 2.77897153e-01 7.50000000e-01] [6.66666667e-01 1.00000000e+00 0.00000000e+00] [3.33333333e-01 1.00000000e+00 5.00000000e-01] [1.66666667e-01 5.00000000e-01 0.00000000e+00] [8.33333333e-01 5.00000000e-01 5.00000000e-01] [3.33333333e-01 1.00000000e+00 0.00000000e+00] [6.66666667e-01 1.00000000e+00 5.00000000e-01] [8.33333333e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 5.00000000e-01 5.00000000e-01] [3.88948576e-01 3.88948576e-01 2.50000000e-01] [6.11051424e-01 6.11051424e-01 7.50000000e-01] [6.11051424e-01 3.88948576e-01 2.50000000e-01] [3.88948576e-01 6.11051424e-01 7.50000000e-01] [8.88948576e-01 8.88948576e-01 2.50000000e-01] [1.11051424e-01 1.11051424e-01 7.50000000e-01] [1.11051424e-01 8.88948576e-01 2.50000000e-01] [8.88948576e-01 1.11051424e-01 7.50000000e-01] [9.99904882e-37 5.95722580e-01 2.50000000e-01] [0.00000000e+00 4.04277420e-01 7.50000000e-01] [5.00000000e-01 9.57225801e-02 2.50000000e-01] [5.00000000e-01 9.04277420e-01 7.50000000e-01] [7.02138710e-01 7.02138710e-01 2.50000000e-01] [2.97861290e-01 2.97861290e-01 7.50000000e-01] [2.97861290e-01 7.02138710e-01 2.50000000e-01] [7.02138710e-01 2.97861290e-01 7.50000000e-01] [2.02138710e-01 2.02138710e-01 2.50000000e-01] [7.97861290e-01 7.97861290e-01 7.50000000e-01] [7.97861290e-01 2.02138710e-01 2.50000000e-01] [2.02138710e-01 7.97861290e-01 7.50000000e-01]] cellpar = Cell([[11.886098319141196, -3.700117802519051e-36, 0.0], [-2.0838898815543938e-36, 6.862442064313636, 0.0], [0.0, 0.0, 4.812517501549823]]) forces = [[-3.16772614e-46 1.04316151e-09 0.00000000e+00] [ 3.16772614e-46 -1.04316151e-09 1.48297145e-32] [-3.16772614e-46 1.04316151e-09 -1.29760002e-32] [ 3.16772614e-46 -1.04316151e-09 1.48297145e-32] [ 3.07110110e-09 -9.56027416e-46 0.00000000e+00] [-3.07110110e-09 9.56027416e-46 3.33668576e-32] [ 3.07110110e-09 -9.56027416e-46 0.00000000e+00] [-3.07110110e-09 9.56027416e-46 0.00000000e+00] [-3.07110110e-09 9.56027416e-46 0.00000000e+00] [ 3.07110110e-09 3.38344516e-31 -3.70742863e-32] [-3.07110110e-09 9.56027416e-46 0.00000000e+00] [ 3.07110110e-09 3.38344516e-31 0.00000000e+00] [ 8.21533763e-10 -1.30657636e-09 -5.19040008e-32] [-8.21533763e-10 1.30657636e-09 -1.48297145e-32] [-8.21533763e-10 -1.30657636e-09 5.93188580e-32] [ 8.21533763e-10 1.30657636e-09 5.93188580e-32] [ 8.21533763e-10 -1.30657636e-09 2.96594290e-32] [-8.21533763e-10 1.30657636e-09 -2.96594290e-32] [-8.21533763e-10 -1.30657636e-09 5.93188580e-32] [ 8.21533763e-10 1.30657636e-09 7.41485725e-33] [-7.32537366e-32 -2.58420637e-09 0.00000000e+00] [ 7.32537366e-32 2.58420637e-09 0.00000000e+00] [-7.32537366e-32 -2.58420637e-09 0.00000000e+00] [ 3.66268683e-32 2.58420637e-09 0.00000000e+00] [-2.08426452e-09 5.59630749e-09 2.37275432e-31] [ 2.08426452e-09 -5.59630749e-09 -2.37275432e-31] [ 2.08426452e-09 5.59630749e-09 2.37275432e-31] [-2.08426452e-09 -5.59630749e-09 -2.37275432e-31] [-2.08426452e-09 5.59630749e-09 0.00000000e+00] [ 2.08426452e-09 -5.59630749e-09 0.00000000e+00] [ 2.08426452e-09 5.59630749e-09 0.00000000e+00] [-2.08426452e-09 -5.59630749e-09 0.00000000e+00]] stress = [-3.71489968e-10 -1.81705127e-10 -1.89986573e-10 0.00000000e+00 0.00000000e+00 6.04452867e-34] energy per atom = -4.320904739781281 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_oC32_63_ceg_cg, while relaxed is A5B3_hP16_193_dg_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.