element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:52:46 -235.775874 5.312187 BFGS: 1 17:52:47 -236.169179 5.099594 BFGS: 2 17:52:47 -236.813616 4.849860 BFGS: 3 17:52:47 -237.366221 4.644748 BFGS: 4 17:52:47 -237.865880 4.445627 BFGS: 5 17:52:47 -238.338017 4.241029 BFGS: 6 17:52:47 -238.784677 4.031796 BFGS: 7 17:52:47 -239.206992 3.816690 BFGS: 8 17:52:47 -239.604885 3.595489 BFGS: 9 17:52:47 -239.977834 3.364256 BFGS: 10 17:52:47 -240.325573 3.126451 BFGS: 11 17:52:47 -240.647095 2.877996 BFGS: 12 17:52:47 -240.942014 2.620821 BFGS: 13 17:52:48 -241.209270 2.354498 BFGS: 14 17:52:48 -241.448310 2.080498 BFGS: 15 17:52:48 -241.658217 1.795665 BFGS: 16 17:52:48 -241.838223 1.501391 BFGS: 17 17:52:48 -241.987569 1.199470 BFGS: 18 17:52:48 -242.105611 0.888337 BFGS: 19 17:52:48 -242.191550 0.566382 BFGS: 20 17:52:48 -242.245140 0.340778 BFGS: 21 17:52:48 -242.266801 0.347420 BFGS: 22 17:52:48 -242.270702 0.315495 BFGS: 23 17:52:48 -242.290702 0.162963 BFGS: 24 17:52:48 -242.296083 0.158002 BFGS: 25 17:52:48 -242.297560 0.130862 BFGS: 26 17:52:49 -242.298101 0.112392 BFGS: 27 17:52:49 -242.298973 0.081677 BFGS: 28 17:52:50 -242.299772 0.108218 BFGS: 29 17:52:50 -242.300321 0.067855 BFGS: 30 17:52:51 -242.300443 0.016290 BFGS: 31 17:52:51 -242.300453 0.002287 BFGS: 32 17:52:52 -242.300453 0.000585 BFGS: 33 17:52:53 -242.300453 0.000186 BFGS: 34 17:52:53 -242.300453 0.000034 BFGS: 35 17:52:54 -242.300453 0.000012 BFGS: 36 17:52:54 -242.300453 0.000004 BFGS: 37 17:52:54 -242.300453 0.000001 BFGS: 38 17:52:54 -242.300453 0.000000 BFGS: 39 17:52:55 -242.300453 0.000000 Minimization converged after 39 steps. Maximum force component: 1.6009614696028548e-09 eV/Angstrom Maximum stress component: 2.8590380770405848e-11 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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.02257307e-01 4.02257307e-01 0.00000000e+00] [5.97742693e-01 5.97742693e-01 9.67379654e-34] [9.77426935e-02 9.02257307e-01 5.00000000e-01] [9.02257307e-01 9.77426935e-02 5.00000000e-01] [4.81628269e-01 1.36678240e-01 3.72844242e-33] [5.18371731e-01 8.63321760e-01 0.00000000e+00] [3.63321760e-01 9.81628269e-01 5.00000000e-01] [6.36678240e-01 1.83717305e-02 5.00000000e-01] [1.83717305e-02 6.36678240e-01 5.00000000e-01] [9.81628269e-01 3.63321760e-01 5.00000000e-01] [1.36678240e-01 4.81628269e-01 1.28983954e-33] [8.63321760e-01 5.18371731e-01 0.00000000e+00] [7.60010170e-01 3.84809305e-02 1.61229942e-33] [2.39989830e-01 9.61519069e-01 0.00000000e+00] [4.61519069e-01 2.60010170e-01 5.00000000e-01] [5.38480931e-01 7.39989830e-01 5.00000000e-01] [7.39989830e-01 5.38480931e-01 5.00000000e-01] [2.60010170e-01 4.61519069e-01 5.00000000e-01] [3.84809305e-02 7.60010170e-01 3.22459885e-33] [9.61519069e-01 2.39989830e-01 0.00000000e+00] [2.09775521e-01 2.09775521e-01 2.51105024e-01] [7.90224479e-01 7.90224479e-01 2.51105024e-01] [2.90224479e-01 7.09775521e-01 7.51105024e-01] [7.09775521e-01 2.90224479e-01 7.51105024e-01] [2.90224479e-01 7.09775521e-01 2.48894976e-01] [7.09775521e-01 2.90224479e-01 2.48894976e-01] [2.09775521e-01 2.09775521e-01 7.48894976e-01] [7.90224479e-01 7.90224479e-01 7.48894976e-01]] cellpar = Cell([[8.789140228808744, 1.5878500174623316e-35, -6.216403551368526e-32], [6.869112336091146e-36, 8.789140228808748, 5.8367847390431794e-18], [-2.6681778866624945e-32, 3.0772023000817514e-18, 4.778094978408447]]) forces = [[-1.23289888e-10 -1.23289888e-10 -8.18756466e-29] [ 1.23289888e-10 1.23289888e-10 8.18756466e-29] [ 1.23289888e-10 -1.23289888e-10 -8.18756466e-29] [-1.23289888e-10 1.23289888e-10 8.18756466e-29] [-9.05248206e-10 -1.74309880e-10 -1.15757540e-28] [ 9.05248206e-10 1.74309880e-10 1.15757540e-28] [ 1.74309880e-10 -9.05248206e-10 -6.01166755e-28] [-1.74309880e-10 9.05248206e-10 6.01166755e-28] [ 9.05248206e-10 -1.74309880e-10 -1.15757540e-28] [-9.05248206e-10 1.74309880e-10 1.15757540e-28] [-1.74309880e-10 -9.05248206e-10 -6.01166755e-28] [ 1.74309880e-10 9.05248206e-10 6.01166755e-28] [-2.89457653e-10 -1.98610707e-10 -1.31895489e-28] [ 2.89457653e-10 1.98610707e-10 1.31895489e-28] [ 1.98610707e-10 -2.89457653e-10 -1.92108295e-28] [-1.98610707e-10 2.89457653e-10 1.92108295e-28] [ 2.89457653e-10 -1.98610707e-10 -1.32013278e-28] [-2.89457653e-10 1.98610707e-10 1.32013278e-28] [-1.98610707e-10 -2.89457653e-10 -1.92226085e-28] [ 1.98610707e-10 2.89457653e-10 1.92226085e-28] [ 2.29643024e-10 2.29643024e-10 -1.60096147e-09] [-2.29643024e-10 -2.29643024e-10 -1.60096147e-09] [-2.29643024e-10 2.29643024e-10 -1.60096147e-09] [ 2.29643024e-10 -2.29643024e-10 -1.60096147e-09] [-2.29643024e-10 2.29643024e-10 1.60096147e-09] [ 2.29643024e-10 -2.29643024e-10 1.60096147e-09] [ 2.29643024e-10 2.29643024e-10 1.60096147e-09] [-2.29643024e-10 -2.29643024e-10 1.60096147e-09]] stress = [ 1.30545240e-11 1.30545240e-11 -2.85903808e-11 -5.92965172e-27 2.34806046e-33 1.87220534e-49] energy per atom = -8.653587600965809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0