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_KimJungLee_2010_FeNbC__MO_072689718616_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 17:40:33 -172.577568 9.3285 BFGS: 1 17:40:34 -174.542705 9.0094 BFGS: 2 17:40:34 -176.091924 8.7380 BFGS: 3 17:40:34 -177.444487 8.4900 BFGS: 4 17:40:35 -178.676415 8.2568 BFGS: 5 17:40:35 -179.823132 8.0340 BFGS: 6 17:40:35 -180.904317 7.8192 BFGS: 7 17:40:35 -181.932163 7.6110 BFGS: 8 17:40:35 -182.914762 7.4082 BFGS: 9 17:40:35 -183.857755 7.2101 BFGS: 10 17:40:35 -184.765216 7.0163 BFGS: 11 17:40:35 -185.640172 6.8264 BFGS: 12 17:40:35 -186.484916 6.6400 BFGS: 13 17:40:35 -187.301195 6.4568 BFGS: 14 17:40:35 -188.090328 6.2768 BFGS: 15 17:40:35 -188.853296 6.0997 BFGS: 16 17:40:35 -189.590811 5.9255 BFGS: 17 17:40:35 -190.303402 5.7540 BFGS: 18 17:40:35 -190.991501 5.5851 BFGS: 19 17:40:35 -191.655516 5.4188 BFGS: 20 17:40:35 -192.295877 5.2551 BFGS: 21 17:40:35 -192.913059 5.0939 BFGS: 22 17:40:35 -193.507583 4.9352 BFGS: 23 17:40:35 -194.080021 4.7789 BFGS: 24 17:40:35 -194.631019 4.6250 BFGS: 25 17:40:35 -195.161357 4.4733 BFGS: 26 17:40:35 -195.672181 4.3238 BFGS: 27 17:40:35 -196.165891 4.1763 BFGS: 28 17:40:35 -196.649426 4.0311 BFGS: 29 17:40:35 -197.121369 3.8877 BFGS: 30 17:40:35 -197.575466 3.7465 BFGS: 31 17:40:35 -198.012392 3.6073 BFGS: 32 17:40:36 -198.432537 3.4702 BFGS: 33 17:40:36 -198.836207 3.3350 BFGS: 34 17:40:36 -199.223659 3.2017 BFGS: 35 17:40:36 -199.595131 3.0703 BFGS: 36 17:40:36 -199.950851 2.9407 BFGS: 37 17:40:36 -200.291047 2.8129 BFGS: 38 17:40:36 -200.615940 2.6868 BFGS: 39 17:40:36 -200.925750 2.5626 BFGS: 40 17:40:36 -201.220694 2.4401 BFGS: 41 17:40:36 -201.500983 2.3193 BFGS: 42 17:40:36 -201.766829 2.2002 BFGS: 43 17:40:36 -202.018438 2.0827 BFGS: 44 17:40:36 -202.256014 1.9670 BFGS: 45 17:40:36 -202.479760 1.8528 BFGS: 46 17:40:36 -202.689873 1.7403 BFGS: 47 17:40:36 -202.886549 1.6294 BFGS: 48 17:40:36 -203.069984 1.5201 BFGS: 49 17:40:36 -203.240370 1.4124 BFGS: 50 17:40:36 -203.397898 1.3062 BFGS: 51 17:40:36 -203.542759 1.2016 BFGS: 52 17:40:36 -203.675144 1.0985 BFGS: 53 17:40:36 -203.795244 0.9971 BFGS: 54 17:40:36 -203.903253 0.8972 BFGS: 55 17:40:36 -203.999358 0.7987 BFGS: 56 17:40:36 -204.083595 0.7003 BFGS: 57 17:40:36 -204.155663 0.6003 BFGS: 58 17:40:36 -204.215031 0.4978 BFGS: 59 17:40:36 -204.261232 0.3928 BFGS: 60 17:40:36 -204.294203 0.2869 BFGS: 61 17:40:36 -204.314632 0.1838 BFGS: 62 17:40:37 -204.323829 0.1333 BFGS: 63 17:40:37 -204.325289 0.0968 BFGS: 64 17:40:37 -204.326681 0.0633 BFGS: 65 17:40:37 -204.327908 0.0483 BFGS: 66 17:40:37 -204.328523 0.0603 BFGS: 67 17:40:37 -204.329017 0.0663 BFGS: 68 17:40:37 -204.329532 0.0687 BFGS: 69 17:40:37 -204.330011 0.0617 BFGS: 70 17:40:37 -204.330453 0.0483 BFGS: 71 17:40:37 -204.331007 0.0467 BFGS: 72 17:40:37 -204.331839 0.0562 BFGS: 73 17:40:37 -204.332785 0.0437 BFGS: 74 17:40:37 -204.333360 0.0214 BFGS: 75 17:40:37 -204.333525 0.0128 BFGS: 76 17:40:37 -204.333572 0.0092 BFGS: 77 17:40:37 -204.333618 0.0092 BFGS: 78 17:40:37 -204.333677 0.0092 BFGS: 79 17:40:37 -204.333732 0.0089 BFGS: 80 17:40:37 -204.333771 0.0091 BFGS: 81 17:40:37 -204.333800 0.0072 BFGS: 82 17:40:37 -204.333822 0.0058 BFGS: 83 17:40:37 -204.333838 0.0054 BFGS: 84 17:40:37 -204.333848 0.0041 BFGS: 85 17:40:37 -204.333853 0.0021 BFGS: 86 17:40:37 -204.333855 0.0007 BFGS: 87 17:40:37 -204.333855 0.0002 BFGS: 88 17:40:37 -204.333855 0.0001 BFGS: 89 17:40:37 -204.333855 0.0000 BFGS: 90 17:40:37 -204.333855 0.0000 BFGS: 91 17:40:37 -204.333855 0.0000 BFGS: 92 17:40:37 -204.333855 0.0000 BFGS: 93 17:40:37 -204.333855 0.0000 BFGS: 94 17:40:37 -204.333855 0.0000 BFGS: 95 17:40:37 -204.333855 0.0000 BFGS: 96 17:40:37 -204.333855 0.0000 BFGS: 97 17:40:37 -204.333855 0.0000 Minimization converged after 97 steps. Maximum force component: 4.5590376890336564e-09 eV/Angstrom Maximum stress component: 2.1696847776104112e-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 = [[4.03507041e-01 4.03507041e-01 0.00000000e+00] [5.96492959e-01 5.96492959e-01 7.81409970e-33] [9.64929588e-02 9.03507041e-01 5.00000000e-01] [9.03507041e-01 9.64929588e-02 5.00000000e-01] [4.70090539e-01 1.32434657e-01 0.00000000e+00] [5.29909461e-01 8.67565343e-01 0.00000000e+00] [3.67565343e-01 9.70090539e-01 5.00000000e-01] [6.32434657e-01 2.99094608e-02 5.00000000e-01] [2.99094608e-02 6.32434657e-01 5.00000000e-01] [9.70090539e-01 3.67565343e-01 5.00000000e-01] [1.32434657e-01 4.70090539e-01 0.00000000e+00] [8.67565343e-01 5.29909461e-01 5.78822200e-33] [7.55321794e-01 5.40375663e-02 0.00000000e+00] [2.44678206e-01 9.45962434e-01 0.00000000e+00] [4.45962434e-01 2.55321794e-01 5.00000000e-01] [5.54037566e-01 7.44678206e-01 5.00000000e-01] [7.44678206e-01 5.54037566e-01 5.00000000e-01] [2.55321794e-01 4.45962434e-01 5.00000000e-01] [5.40375663e-02 7.55321794e-01 0.00000000e+00] [9.45962434e-01 2.44678206e-01 5.06469425e-34] [1.90377147e-01 1.90377147e-01 2.53761795e-01] [8.09622853e-01 8.09622853e-01 2.53761795e-01] [3.09622853e-01 6.90377147e-01 7.53761795e-01] [6.90377147e-01 3.09622853e-01 7.53761795e-01] [3.09622853e-01 6.90377147e-01 2.46238205e-01] [6.90377147e-01 3.09622853e-01 2.46238205e-01] [1.90377147e-01 1.90377147e-01 7.46238205e-01] [8.09622853e-01 8.09622853e-01 7.46238205e-01]] cellpar = Cell([[9.932753382664773, -8.810203677937993e-36, -2.825909936453018e-31], [1.523281375699055e-35, 9.93275338266478, -1.3151121155084353e-17], [-5.43703217830153e-32, -6.778506160188115e-18, 5.3237210163797535]]) forces = [[-3.17414458e-10 -3.17414458e-10 4.20261717e-28] [ 3.17414458e-10 3.17414458e-10 -4.20261717e-28] [ 3.17414458e-10 -3.17414458e-10 4.20261717e-28] [-3.17414458e-10 3.17414458e-10 -4.20261717e-28] [-2.11638712e-10 6.08326831e-10 -8.05434259e-28] [ 2.11638712e-10 -6.08326831e-10 8.05303019e-28] [-6.08326831e-10 -2.11638712e-10 2.80147351e-28] [ 6.08326831e-10 2.11638712e-10 -2.80212971e-28] [ 2.11638712e-10 6.08326831e-10 -8.05303019e-28] [-2.11638712e-10 -6.08326831e-10 8.05434259e-28] [ 6.08326831e-10 -2.11638712e-10 2.80212971e-28] [-6.08326831e-10 2.11638712e-10 -2.80212971e-28] [ 1.07351471e-11 -1.33050714e-09 1.76161231e-27] [-1.07351471e-11 1.33050714e-09 -1.76161231e-27] [ 1.33050714e-09 1.07351471e-11 -1.43447429e-29] [-1.33050714e-09 -1.07351471e-11 1.42135031e-29] [-1.07351471e-11 -1.33050714e-09 1.76161231e-27] [ 1.07351471e-11 1.33050714e-09 -1.76148107e-27] [-1.33050714e-09 1.07351471e-11 -1.42135031e-29] [ 1.33050714e-09 -1.07351471e-11 1.43447429e-29] [-4.55913492e-10 -4.55913492e-10 -4.55903769e-09] [ 4.55913492e-10 4.55913492e-10 -4.55903769e-09] [ 4.55913492e-10 -4.55913492e-10 -4.55903769e-09] [-4.55913492e-10 4.55913492e-10 -4.55903769e-09] [ 4.55913492e-10 -4.55913492e-10 4.55903769e-09] [-4.55913492e-10 4.55913492e-10 4.55903769e-09] [-4.55913492e-10 -4.55913492e-10 4.55903769e-09] [ 4.55913492e-10 4.55913492e-10 4.55903769e-09]] stress = [-9.40718445e-12 -9.40718445e-12 -2.16968478e-11 3.86674454e-27 -4.66192749e-34 3.51891814e-50] energy per atom = -7.297637674876728 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0