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_WuLeeSu_2017_NiFe__MO_321233176498_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 17:41:29 -113.740987 1.4946 BFGS: 1 17:41:29 -113.846146 1.4789 BFGS: 2 17:41:29 -114.075604 1.4398 BFGS: 3 17:41:29 -114.286217 1.3979 BFGS: 4 17:41:29 -114.480716 1.3538 BFGS: 5 17:41:29 -114.661518 1.3080 BFGS: 6 17:41:29 -114.830737 1.2611 BFGS: 7 17:41:29 -114.990188 1.2132 BFGS: 8 17:41:29 -115.141390 1.1648 BFGS: 9 17:41:29 -115.285578 1.1159 BFGS: 10 17:41:29 -115.423728 1.0667 BFGS: 11 17:41:29 -115.556577 1.0174 BFGS: 12 17:41:29 -115.684657 0.9679 BFGS: 13 17:41:29 -115.808326 0.9183 BFGS: 14 17:41:29 -115.927788 0.8686 BFGS: 15 17:41:29 -116.043124 0.8187 BFGS: 16 17:41:29 -116.154305 0.7687 BFGS: 17 17:41:29 -116.261292 0.7201 BFGS: 18 17:41:29 -116.364046 0.6710 BFGS: 19 17:41:29 -116.462178 0.6205 BFGS: 20 17:41:29 -116.555298 0.5690 BFGS: 21 17:41:29 -116.643009 0.5168 BFGS: 22 17:41:29 -116.724894 0.4727 BFGS: 23 17:41:29 -116.800517 0.4464 BFGS: 24 17:41:29 -116.869411 0.4151 BFGS: 25 17:41:29 -116.931078 0.3788 BFGS: 26 17:41:29 -116.984983 0.3371 BFGS: 27 17:41:29 -117.030541 0.2898 BFGS: 28 17:41:29 -117.067111 0.2362 BFGS: 29 17:41:29 -117.093970 0.1750 BFGS: 30 17:41:29 -117.112558 0.1336 BFGS: 31 17:41:29 -117.126173 0.2108 BFGS: 32 17:41:29 -117.131798 0.2103 BFGS: 33 17:41:29 -117.137470 0.1826 BFGS: 34 17:41:29 -117.149956 0.1107 BFGS: 35 17:41:29 -117.151401 0.1014 BFGS: 36 17:41:29 -117.152783 0.0967 BFGS: 37 17:41:29 -117.156577 0.0891 BFGS: 38 17:41:29 -117.161610 0.0766 BFGS: 39 17:41:29 -117.166848 0.0847 BFGS: 40 17:41:29 -117.170188 0.0901 BFGS: 41 17:41:29 -117.172449 0.1212 BFGS: 42 17:41:29 -117.174629 0.1091 BFGS: 43 17:41:29 -117.176421 0.0526 BFGS: 44 17:41:29 -117.177169 0.0493 BFGS: 45 17:41:29 -117.177421 0.0463 BFGS: 46 17:41:29 -117.177623 0.0430 BFGS: 47 17:41:29 -117.177958 0.0369 BFGS: 48 17:41:29 -117.178388 0.0282 BFGS: 49 17:41:29 -117.178786 0.0340 BFGS: 50 17:41:29 -117.179063 0.0315 BFGS: 51 17:41:29 -117.179282 0.0226 BFGS: 52 17:41:29 -117.179476 0.0144 BFGS: 53 17:41:29 -117.179605 0.0135 BFGS: 54 17:41:29 -117.179670 0.0130 BFGS: 55 17:41:29 -117.179710 0.0100 BFGS: 56 17:41:29 -117.179745 0.0065 BFGS: 57 17:41:29 -117.179770 0.0051 BFGS: 58 17:41:29 -117.179781 0.0035 BFGS: 59 17:41:29 -117.179784 0.0022 BFGS: 60 17:41:29 -117.179785 0.0011 BFGS: 61 17:41:29 -117.179785 0.0006 BFGS: 62 17:41:29 -117.179785 0.0004 BFGS: 63 17:41:29 -117.179785 0.0002 BFGS: 64 17:41:29 -117.179785 0.0001 BFGS: 65 17:41:29 -117.179785 0.0000 BFGS: 66 17:41:29 -117.179785 0.0000 BFGS: 67 17:41:29 -117.179785 0.0000 BFGS: 68 17:41:29 -117.179785 0.0000 BFGS: 69 17:41:29 -117.179785 0.0000 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