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_LeeWirthShim_2005_FeCu__MO_063626065437_001 ==== 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 12:05:10 -113.740987 1.494628 BFGS: 1 12:05:11 -113.846146 1.478927 BFGS: 2 12:05:11 -114.075604 1.439773 BFGS: 3 12:05:11 -114.286217 1.397852 BFGS: 4 12:05:12 -114.480716 1.353771 BFGS: 5 12:05:12 -114.661518 1.308043 BFGS: 6 12:05:12 -114.830737 1.261089 BFGS: 7 12:05:13 -114.990188 1.213250 BFGS: 8 12:05:13 -115.141390 1.164790 BFGS: 9 12:05:14 -115.285578 1.115906 BFGS: 10 12:05:14 -115.423728 1.066739 BFGS: 11 12:05:14 -115.556577 1.017382 BFGS: 12 12:05:15 -115.684657 0.967890 BFGS: 13 12:05:15 -115.808326 0.918284 BFGS: 14 12:05:15 -115.927788 0.868566 BFGS: 15 12:05:16 -116.043124 0.818716 BFGS: 16 12:05:16 -116.154305 0.768699 BFGS: 17 12:05:17 -116.261292 0.720058 BFGS: 18 12:05:17 -116.364046 0.670979 BFGS: 19 12:05:18 -116.462178 0.620521 BFGS: 20 12:05:18 -116.555298 0.569045 BFGS: 21 12:05:18 -116.643009 0.516801 BFGS: 22 12:05:19 -116.724894 0.472683 BFGS: 23 12:05:19 -116.800517 0.446422 BFGS: 24 12:05:19 -116.869411 0.415137 BFGS: 25 12:05:20 -116.931078 0.378760 BFGS: 26 12:05:20 -116.984983 0.337109 BFGS: 27 12:05:20 -117.030541 0.289822 BFGS: 28 12:05:21 -117.067111 0.236218 BFGS: 29 12:05:21 -117.093970 0.174977 BFGS: 30 12:05:22 -117.112558 0.133556 BFGS: 31 12:05:22 -117.126173 0.210815 BFGS: 32 12:05:23 -117.131798 0.210337 BFGS: 33 12:05:23 -117.137470 0.182592 BFGS: 34 12:05:23 -117.149956 0.110685 BFGS: 35 12:05:24 -117.151401 0.101353 BFGS: 36 12:05:24 -117.152783 0.096722 BFGS: 37 12:05:24 -117.156577 0.089145 BFGS: 38 12:05:25 -117.161610 0.076569 BFGS: 39 12:05:25 -117.166848 0.084650 BFGS: 40 12:05:26 -117.170188 0.090070 BFGS: 41 12:05:26 -117.172449 0.121221 BFGS: 42 12:05:26 -117.174629 0.109067 BFGS: 43 12:05:27 -117.176421 0.052568 BFGS: 44 12:05:27 -117.177169 0.049322 BFGS: 45 12:05:27 -117.177421 0.046341 BFGS: 46 12:05:28 -117.177623 0.043043 BFGS: 47 12:05:28 -117.177958 0.036894 BFGS: 48 12:05:28 -117.178388 0.028220 BFGS: 49 12:05:29 -117.178786 0.034016 BFGS: 50 12:05:29 -117.179063 0.031499 BFGS: 51 12:05:30 -117.179282 0.022559 BFGS: 52 12:05:30 -117.179476 0.014406 BFGS: 53 12:05:30 -117.179605 0.013535 BFGS: 54 12:05:31 -117.179670 0.013041 BFGS: 55 12:05:31 -117.179710 0.009960 BFGS: 56 12:05:31 -117.179745 0.006533 BFGS: 57 12:05:32 -117.179770 0.005052 BFGS: 58 12:05:32 -117.179781 0.003488 BFGS: 59 12:05:32 -117.179784 0.002189 BFGS: 60 12:05:33 -117.179785 0.001099 BFGS: 61 12:05:33 -117.179785 0.000615 BFGS: 62 12:05:34 -117.179785 0.000449 BFGS: 63 12:05:34 -117.179785 0.000208 BFGS: 64 12:05:34 -117.179785 0.000055 BFGS: 65 12:05:35 -117.179785 0.000013 BFGS: 66 12:05:35 -117.179785 0.000003 BFGS: 67 12:05:36 -117.179785 0.000000 BFGS: 68 12:05:36 -117.179785 0.000000 BFGS: 69 12:05:36 -117.179785 0.000000 Minimization converged after 69 steps. Maximum force component: 2.884996378078876e-09 eV/Angstrom Maximum stress component: 5.2383505965657987e-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 4.57786684e-33] [5.96442223e-01 5.96442223e-01 0.00000000e+00] [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 7.82399060e-33] [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 1.83114674e-33] [8.66841053e-01 5.29040306e-01 0.00000000e+00] [7.55430514e-01 5.24739920e-02 1.04146471e-32] [2.44569486e-01 9.47526008e-01 0.00000000e+00] [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 4.16169713e-33] [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([[8.606997418302008, 5.3713268316830465e-36, 1.1507450010868157e-31], [1.0937061941624314e-35, 8.606997418301995, -6.2660881264936896e-18], [-5.62281731877174e-32, -3.416737131782912e-18, 4.627751338107746]]) forces = [[ 2.88499638e-09 2.88499638e-09 -2.10034596e-27] [-2.88499638e-09 -2.88499638e-09 2.10034239e-27] [-2.88499638e-09 2.88499638e-09 -2.10033526e-27] [ 2.88499638e-09 -2.88499638e-09 2.10034239e-27] [ 1.24398200e-09 -1.85728816e-09 1.35214765e-27] [-1.24398200e-09 1.85728816e-09 -1.35214765e-27] [ 1.85728816e-09 1.24398200e-09 -9.05648719e-28] [-1.85728816e-09 -1.24398200e-09 9.05648719e-28] [-1.24398200e-09 -1.85728816e-09 1.35214765e-27] [ 1.24398200e-09 1.85728816e-09 -1.35214765e-27] [-1.85728816e-09 1.24398200e-09 -9.05646937e-28] [ 1.85728816e-09 -1.24398200e-09 9.05646937e-28] [ 8.11321541e-10 -1.56962245e-09 1.14273478e-27] [-8.11321541e-10 1.56962245e-09 -1.14273478e-27] [ 1.56962245e-09 8.11321541e-10 -5.90656804e-28] [-1.56962245e-09 -8.11321541e-10 5.90656804e-28] [-8.11321541e-10 -1.56962245e-09 1.14272765e-27] [ 8.11321541e-10 1.56962245e-09 -1.14272765e-27] [-1.56962245e-09 8.11321541e-10 -5.90660370e-28] [ 1.56962245e-09 -8.11321541e-10 5.90660370e-28] [-8.91210127e-10 -8.91210127e-10 1.02767836e-09] [ 8.91210127e-10 8.91210127e-10 1.02767836e-09] [ 8.91210127e-10 -8.91210127e-10 1.02767836e-09] [-8.91210127e-10 8.91210127e-10 1.02767836e-09] [ 8.91210127e-10 -8.91210127e-10 -1.02767836e-09] [-8.91210127e-10 8.91210127e-10 -1.02767836e-09] [-8.91210127e-10 -8.91210127e-10 -1.02767836e-09] [ 8.91210127e-10 8.91210127e-10 -1.02767836e-09]] stress = [ 1.97095319e-12 1.97095319e-12 5.23835060e-11 -2.90759169e-27 4.64183855e-34 -2.38259039e-50] energy per atom = -4.184992336760247 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0