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: MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 ==== 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 20:58:23 -113.740987 1.494628 BFGS: 1 20:58:23 -113.846146 1.478927 BFGS: 2 20:58:23 -114.075604 1.439773 BFGS: 3 20:58:23 -114.286217 1.397852 BFGS: 4 20:58:23 -114.480716 1.353771 BFGS: 5 20:58:23 -114.661518 1.308043 BFGS: 6 20:58:23 -114.830737 1.261089 BFGS: 7 20:58:23 -114.990188 1.213250 BFGS: 8 20:58:23 -115.141390 1.164790 BFGS: 9 20:58:23 -115.285578 1.115906 BFGS: 10 20:58:23 -115.423728 1.066739 BFGS: 11 20:58:23 -115.556577 1.017382 BFGS: 12 20:58:23 -115.684657 0.967890 BFGS: 13 20:58:23 -115.808326 0.918284 BFGS: 14 20:58:23 -115.927788 0.868566 BFGS: 15 20:58:23 -116.043124 0.818716 BFGS: 16 20:58:23 -116.154305 0.768699 BFGS: 17 20:58:23 -116.261292 0.720058 BFGS: 18 20:58:24 -116.364046 0.670979 BFGS: 19 20:58:24 -116.462178 0.620521 BFGS: 20 20:58:24 -116.555298 0.569045 BFGS: 21 20:58:24 -116.643009 0.516801 BFGS: 22 20:58:24 -116.724894 0.472683 BFGS: 23 20:58:24 -116.800517 0.446422 BFGS: 24 20:58:24 -116.869411 0.415137 BFGS: 25 20:58:24 -116.931078 0.378760 BFGS: 26 20:58:24 -116.984983 0.337109 BFGS: 27 20:58:24 -117.030541 0.289822 BFGS: 28 20:58:24 -117.067111 0.236218 BFGS: 29 20:58:24 -117.093970 0.174977 BFGS: 30 20:58:24 -117.112558 0.133556 BFGS: 31 20:58:24 -117.126173 0.210815 BFGS: 32 20:58:24 -117.131798 0.210337 BFGS: 33 20:58:24 -117.137470 0.182592 BFGS: 34 20:58:24 -117.149956 0.110685 BFGS: 35 20:58:24 -117.151401 0.101353 BFGS: 36 20:58:24 -117.152783 0.096722 BFGS: 37 20:58:24 -117.156577 0.089145 BFGS: 38 20:58:24 -117.161610 0.076569 BFGS: 39 20:58:24 -117.166848 0.084650 BFGS: 40 20:58:24 -117.170188 0.090070 BFGS: 41 20:58:24 -117.172449 0.121221 BFGS: 42 20:58:24 -117.174629 0.109067 BFGS: 43 20:58:24 -117.176421 0.052568 BFGS: 44 20:58:24 -117.177169 0.049322 BFGS: 45 20:58:24 -117.177421 0.046341 BFGS: 46 20:58:24 -117.177623 0.043043 BFGS: 47 20:58:24 -117.177958 0.036894 BFGS: 48 20:58:24 -117.178388 0.028220 BFGS: 49 20:58:24 -117.178786 0.034016 BFGS: 50 20:58:24 -117.179063 0.031499 BFGS: 51 20:58:24 -117.179282 0.022559 BFGS: 52 20:58:24 -117.179476 0.014406 BFGS: 53 20:58:24 -117.179605 0.013535 BFGS: 54 20:58:24 -117.179670 0.013041 BFGS: 55 20:58:24 -117.179710 0.009960 BFGS: 56 20:58:24 -117.179745 0.006533 BFGS: 57 20:58:24 -117.179770 0.005052 BFGS: 58 20:58:24 -117.179781 0.003488 BFGS: 59 20:58:24 -117.179784 0.002189 BFGS: 60 20:58:24 -117.179785 0.001099 BFGS: 61 20:58:24 -117.179785 0.000615 BFGS: 62 20:58:24 -117.179785 0.000449 BFGS: 63 20:58:24 -117.179785 0.000208 BFGS: 64 20:58:24 -117.179785 0.000055 BFGS: 65 20:58:25 -117.179785 0.000013 BFGS: 66 20:58:25 -117.179785 0.000003 BFGS: 67 20:58:25 -117.179785 0.000000 BFGS: 68 20:58:25 -117.179785 0.000000 BFGS: 69 20:58:25 -117.179785 0.000000 Minimization converged after 69 steps. Maximum force component: 2.8849729003313527e-09 eV/Angstrom Maximum stress component: 5.238178635013173e-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 = [[4.03557777e-01 4.03557777e-01 9.32220156e-33] [5.96442223e-01 5.96442223e-01 6.65871540e-34] [9.64422229e-02 9.03557777e-01 5.00000000e-01] [9.03557777e-01 9.64422229e-02 5.00000000e-01] [4.70959694e-01 1.33158947e-01 0.00000000e+00] [5.29040306e-01 8.66841053e-01 1.86444031e-32] [3.66841053e-01 9.70959694e-01 5.00000000e-01] [6.33158947e-01 2.90403059e-02 5.00000000e-01] [2.90403059e-02 6.33158947e-01 5.00000000e-01] [9.70959694e-01 3.66841053e-01 5.00000000e-01] [1.33158947e-01 4.70959694e-01 5.99284386e-33] [8.66841053e-01 5.29040306e-01 3.32935770e-33] [7.55430514e-01 5.24739920e-02 9.07249973e-33] [2.44569486e-01 9.47526008e-01 2.66348616e-33] [4.47526008e-01 2.55430514e-01 5.00000000e-01] [5.52473992e-01 7.44569486e-01 5.00000000e-01] [7.44569486e-01 5.52473992e-01 5.00000000e-01] [2.55430514e-01 4.47526008e-01 5.00000000e-01] [5.24739920e-02 7.55430514e-01 0.00000000e+00] [9.47526008e-01 2.44569486e-01 0.00000000e+00] [1.92576978e-01 1.92576978e-01 2.53257986e-01] [8.07423022e-01 8.07423022e-01 2.53257986e-01] [3.07423022e-01 6.92576978e-01 7.53257986e-01] [6.92576978e-01 3.07423022e-01 7.53257986e-01] [3.07423022e-01 6.92576978e-01 2.46742014e-01] [6.92576978e-01 3.07423022e-01 2.46742014e-01] [1.92576978e-01 1.92576978e-01 7.46742014e-01] [8.07423022e-01 8.07423022e-01 7.46742014e-01]] cellpar = Cell([[8.606997418296434, -5.1372974019054905e-36, 1.046798728438598e-31], [-5.240249753254579e-36, 8.606997418296428, 4.1494754258769214e-17], [-6.592214887182316e-32, 2.1442305538147845e-17, 4.627751338102278]]) forces = [[ 2.88497290e-09 2.88497290e-09 1.39085808e-26] [-2.88497290e-09 -2.88497290e-09 -1.39085808e-26] [-2.88497290e-09 2.88497290e-09 1.39085950e-26] [ 2.88497290e-09 -2.88497290e-09 -1.39085950e-26] [ 1.24397524e-09 -1.85727246e-09 -8.95401360e-27] [-1.24397524e-09 1.85727246e-09 8.95402964e-27] [ 1.85727246e-09 1.24397524e-09 5.99723676e-27] [-1.85727246e-09 -1.24397524e-09 -5.99725102e-27] [-1.24397524e-09 -1.85727246e-09 -8.95401538e-27] [ 1.24397524e-09 1.85727246e-09 8.95400112e-27] [-1.85727246e-09 1.24397524e-09 5.99725281e-27] [ 1.85727246e-09 -1.24397524e-09 -5.99725102e-27] [ 8.11320172e-10 -1.56961198e-09 -7.56717589e-27] [-8.11320172e-10 1.56961198e-09 7.56718480e-27] [ 1.56961198e-09 8.11320172e-10 3.91141411e-27] [-1.56961198e-09 -8.11320172e-10 -3.91141411e-27] [-8.11320172e-10 -1.56961198e-09 -7.56717589e-27] [ 8.11320172e-10 1.56961198e-09 7.56717589e-27] [-1.56961198e-09 8.11320172e-10 3.91142124e-27] [ 1.56961198e-09 -8.11320172e-10 -3.91142124e-27] [-8.91207022e-10 -8.91207022e-10 1.02768221e-09] [ 8.91207022e-10 8.91207022e-10 1.02768221e-09] [ 8.91207022e-10 -8.91207022e-10 1.02768221e-09] [-8.91207022e-10 8.91207022e-10 1.02768221e-09] [ 8.91207022e-10 -8.91207022e-10 -1.02768221e-09] [-8.91207022e-10 8.91207022e-10 -1.02768221e-09] [-8.91207022e-10 -8.91207022e-10 -1.02768221e-09] [ 8.91207022e-10 8.91207022e-10 -1.02768221e-09]] stress = [ 1.96903085e-12 1.96903085e-12 5.23817864e-11 -6.03415287e-27 3.09455903e-34 -3.43565069e-50] energy per atom = -4.184992336763535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0