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 17:39:30 -235.775874 5.3122 BFGS: 1 17:39:30 -236.169179 5.0996 BFGS: 2 17:39:30 -236.813616 4.8499 BFGS: 3 17:39:30 -237.366221 4.6447 BFGS: 4 17:39:30 -237.865880 4.4456 BFGS: 5 17:39:30 -238.338017 4.2410 BFGS: 6 17:39:30 -238.784677 4.0318 BFGS: 7 17:39:30 -239.206992 3.8167 BFGS: 8 17:39:30 -239.604885 3.5955 BFGS: 9 17:39:30 -239.977834 3.3643 BFGS: 10 17:39:30 -240.325573 3.1265 BFGS: 11 17:39:30 -240.647095 2.8780 BFGS: 12 17:39:30 -240.942014 2.6208 BFGS: 13 17:39:30 -241.209270 2.3545 BFGS: 14 17:39:30 -241.448310 2.0805 BFGS: 15 17:39:30 -241.658217 1.7957 BFGS: 16 17:39:30 -241.838223 1.5014 BFGS: 17 17:39:30 -241.987569 1.1995 BFGS: 18 17:39:30 -242.105611 0.8883 BFGS: 19 17:39:30 -242.191550 0.5664 BFGS: 20 17:39:30 -242.245140 0.3408 BFGS: 21 17:39:30 -242.266801 0.3474 BFGS: 22 17:39:30 -242.270702 0.3155 BFGS: 23 17:39:30 -242.290702 0.1630 BFGS: 24 17:39:30 -242.296083 0.1580 BFGS: 25 17:39:30 -242.297560 0.1309 BFGS: 26 17:39:30 -242.298101 0.1124 BFGS: 27 17:39:30 -242.298973 0.0817 BFGS: 28 17:39:30 -242.299772 0.1082 BFGS: 29 17:39:30 -242.300321 0.0679 BFGS: 30 17:39:30 -242.300443 0.0163 BFGS: 31 17:39:30 -242.300453 0.0023 BFGS: 32 17:39:30 -242.300453 0.0006 BFGS: 33 17:39:30 -242.300453 0.0002 BFGS: 34 17:39:30 -242.300453 0.0000 BFGS: 35 17:39:30 -242.300453 0.0000 BFGS: 36 17:39:30 -242.300453 0.0000 BFGS: 37 17:39:30 -242.300453 0.0000 BFGS: 38 17:39:30 -242.300453 0.0000 BFGS: 39 17:39:31 -242.300453 0.0000 Minimization converged after 39 steps. Maximum force component: 1.6010043491067776e-09 eV/Angstrom Maximum stress component: 2.8591810046887728e-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 1.85414434e-33] [5.97742693e-01 5.97742693e-01 0.00000000e+00] [9.77426935e-02 9.02257307e-01 5.00000000e-01] [9.02257307e-01 9.77426935e-02 5.00000000e-01] [4.81628269e-01 1.36678240e-01 0.00000000e+00] [5.18371731e-01 8.63321760e-01 2.33783416e-33] [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 4.07105604e-33] [8.63321760e-01 5.18371731e-01 0.00000000e+00] [7.60010170e-01 3.84809305e-02 0.00000000e+00] [2.39989830e-01 9.61519069e-01 4.59505336e-33] [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-34] [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([[8.789140228808739, 9.77453022469512e-36, -1.157851260538119e-31], [-7.88472334296883e-36, 8.789140228808751, 3.495743179382812e-18], [-6.123311541976003e-32, 1.821482265598512e-18, 4.778094978408447]]) forces = [[-1.23204860e-10 -1.23204860e-10 -4.89733606e-29] [ 1.23204860e-10 1.23204860e-10 4.89991269e-29] [ 1.23204860e-10 -1.23204860e-10 -4.89963663e-29] [-1.23204860e-10 1.23204860e-10 4.89954460e-29] [-9.05242297e-10 -1.74322640e-10 -6.93561916e-29] [ 9.05242297e-10 1.74322640e-10 6.93488297e-29] [ 1.74322640e-10 -9.05242297e-10 -3.60045978e-28] [-1.74322640e-10 9.05242297e-10 3.60045978e-28] [ 9.05242297e-10 -1.74322640e-10 -6.93341061e-29] [-9.05242297e-10 1.74322640e-10 6.93635534e-29] [-1.74322640e-10 -9.05242297e-10 -3.60053339e-28] [ 1.74322640e-10 9.05242297e-10 3.60053339e-28] [-2.89451943e-10 -1.98596595e-10 -7.89886922e-29] [ 2.89451943e-10 1.98596595e-10 7.90475867e-29] [ 1.98596595e-10 -2.89451943e-10 -1.15124987e-28] [-1.98596595e-10 2.89451943e-10 1.15154434e-28] [ 2.89451943e-10 -1.98596595e-10 -7.89886922e-29] [-2.89451943e-10 1.98596595e-10 7.89886922e-29] [-1.98596595e-10 -2.89451943e-10 -1.15124987e-28] [ 1.98596595e-10 2.89451943e-10 1.15124987e-28] [ 2.29644842e-10 2.29644842e-10 -1.60100435e-09] [-2.29644842e-10 -2.29644842e-10 -1.60100435e-09] [-2.29644842e-10 2.29644842e-10 -1.60100435e-09] [ 2.29644842e-10 -2.29644842e-10 -1.60100435e-09] [-2.29644842e-10 2.29644842e-10 1.60100435e-09] [ 2.29644842e-10 -2.29644842e-10 1.60100435e-09] [ 2.29644842e-10 2.29644842e-10 1.60100435e-09] [-2.29644842e-10 -2.29644842e-10 1.60100435e-09]] stress = [ 1.30526341e-11 1.30526341e-11 -2.85918100e-11 1.32701010e-28 1.46753779e-34 -1.17012834e-50] energy per atom = -8.65358760096581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0