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_002 ==== 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 16:52:57 -136.657060 1.9719 BFGS: 1 16:52:58 -137.141545 1.1953 BFGS: 2 16:52:58 -137.334930 0.9979 BFGS: 3 16:52:58 -137.415443 0.9214 BFGS: 4 16:52:58 -137.508687 0.8379 BFGS: 5 16:52:58 -137.594192 0.7931 BFGS: 6 16:52:58 -137.668887 0.7103 BFGS: 7 16:52:58 -137.737260 0.6234 BFGS: 8 16:52:58 -137.801944 0.5673 BFGS: 9 16:52:58 -137.863829 0.5379 BFGS: 10 16:52:58 -137.922827 0.5087 BFGS: 11 16:52:58 -137.978526 0.4770 BFGS: 12 16:52:58 -138.030450 0.4410 BFGS: 13 16:52:59 -138.078121 0.4084 BFGS: 14 16:52:59 -138.121055 0.3790 BFGS: 15 16:52:59 -138.158742 0.3383 BFGS: 16 16:52:59 -138.190617 0.2857 BFGS: 17 16:52:59 -138.216018 0.2199 BFGS: 18 16:52:59 -138.234079 0.1502 BFGS: 19 16:52:59 -138.242915 0.1644 BFGS: 20 16:52:59 -138.245980 0.1584 BFGS: 21 16:52:59 -138.249569 0.1291 BFGS: 22 16:52:59 -138.250463 0.1152 BFGS: 23 16:52:59 -138.251803 0.0986 BFGS: 24 16:52:59 -138.253663 0.0847 BFGS: 25 16:52:59 -138.256021 0.0824 BFGS: 26 16:53:00 -138.257855 0.0806 BFGS: 27 16:53:00 -138.259254 0.0862 BFGS: 28 16:53:00 -138.260775 0.0867 BFGS: 29 16:53:00 -138.262944 0.0754 BFGS: 30 16:53:00 -138.265483 0.0564 BFGS: 31 16:53:00 -138.267401 0.0432 BFGS: 32 16:53:00 -138.268276 0.0284 BFGS: 33 16:53:00 -138.268610 0.0148 BFGS: 34 16:53:00 -138.268760 0.0137 BFGS: 35 16:53:00 -138.268823 0.0079 BFGS: 36 16:53:00 -138.268855 0.0070 BFGS: 37 16:53:00 -138.268885 0.0057 BFGS: 38 16:53:00 -138.268916 0.0078 BFGS: 39 16:53:00 -138.268934 0.0059 BFGS: 40 16:53:00 -138.268940 0.0034 BFGS: 41 16:53:00 -138.268942 0.0031 BFGS: 42 16:53:00 -138.268942 0.0028 BFGS: 43 16:53:00 -138.268943 0.0025 BFGS: 44 16:53:00 -138.268943 0.0021 BFGS: 45 16:53:00 -138.268945 0.0021 BFGS: 46 16:53:00 -138.268947 0.0023 BFGS: 47 16:53:00 -138.268950 0.0023 BFGS: 48 16:53:00 -138.268951 0.0013 BFGS: 49 16:53:00 -138.268952 0.0003 BFGS: 50 16:53:00 -138.268952 0.0000 BFGS: 51 16:53:00 -138.268952 0.0000 BFGS: 52 16:53:00 -138.268952 0.0000 BFGS: 53 16:53:00 -138.268952 0.0000 BFGS: 54 16:53:00 -138.268952 0.0000 BFGS: 55 16:53:00 -138.268952 0.0000 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.