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 19:53:55 -172.577568 9.328521 BFGS: 1 19:53:55 -174.542705 9.009411 BFGS: 2 19:53:55 -176.091924 8.738026 BFGS: 3 19:53:55 -177.444487 8.490041 BFGS: 4 19:53:55 -178.676415 8.256786 BFGS: 5 19:53:55 -179.823132 8.033996 BFGS: 6 19:53:55 -180.904317 7.819230 BFGS: 7 19:53:55 -181.932163 7.610962 BFGS: 8 19:53:55 -182.914762 7.408170 BFGS: 9 19:53:55 -183.857755 7.210135 BFGS: 10 19:53:55 -184.765216 7.016334 BFGS: 11 19:53:55 -185.640172 6.826374 BFGS: 12 19:53:55 -186.484916 6.639951 BFGS: 13 19:53:55 -187.301195 6.456827 BFGS: 14 19:53:55 -188.090328 6.276808 BFGS: 15 19:53:55 -188.853296 6.099737 BFGS: 16 19:53:55 -189.590811 5.925487 BFGS: 17 19:53:56 -190.303402 5.753958 BFGS: 18 19:53:56 -190.991501 5.585080 BFGS: 19 19:53:56 -191.655516 5.418802 BFGS: 20 19:53:56 -192.295877 5.255081 BFGS: 21 19:53:56 -192.913059 5.093880 BFGS: 22 19:53:56 -193.507583 4.935168 BFGS: 23 19:53:56 -194.080021 4.778893 BFGS: 24 19:53:56 -194.631019 4.624988 BFGS: 25 19:53:56 -195.161357 4.473336 BFGS: 26 19:53:56 -195.672181 4.323813 BFGS: 27 19:53:56 -196.165891 4.176305 BFGS: 28 19:53:56 -196.649426 4.031124 BFGS: 29 19:53:56 -197.121369 3.887705 BFGS: 30 19:53:56 -197.575466 3.746460 BFGS: 31 19:53:56 -198.012392 3.607311 BFGS: 32 19:53:56 -198.432537 3.470180 BFGS: 33 19:53:56 -198.836207 3.335004 BFGS: 34 19:53:56 -199.223659 3.201720 BFGS: 35 19:53:56 -199.595131 3.070285 BFGS: 36 19:53:56 -199.950851 2.940672 BFGS: 37 19:53:56 -200.291047 2.812864 BFGS: 38 19:53:56 -200.615940 2.686842 BFGS: 39 19:53:56 -200.925750 2.562580 BFGS: 40 19:53:56 -201.220694 2.440057 BFGS: 41 19:53:56 -201.500983 2.319254 BFGS: 42 19:53:57 -201.766829 2.200150 BFGS: 43 19:53:57 -202.018438 2.082725 BFGS: 44 19:53:57 -202.256014 1.966957 BFGS: 45 19:53:57 -202.479760 1.852829 BFGS: 46 19:53:57 -202.689873 1.740323 BFGS: 47 19:53:57 -202.886549 1.629421 BFGS: 48 19:53:57 -203.069984 1.520109 BFGS: 49 19:53:57 -203.240370 1.412372 BFGS: 50 19:53:57 -203.397898 1.306203 BFGS: 51 19:53:57 -203.542759 1.201595 BFGS: 52 19:53:57 -203.675144 1.098549 BFGS: 53 19:53:57 -203.795244 0.997071 BFGS: 54 19:53:57 -203.903253 0.897176 BFGS: 55 19:53:57 -203.999358 0.798691 BFGS: 56 19:53:57 -204.083595 0.700251 BFGS: 57 19:53:57 -204.155663 0.600274 BFGS: 58 19:53:57 -204.215031 0.497841 BFGS: 59 19:53:57 -204.261232 0.392757 BFGS: 60 19:53:57 -204.294203 0.286907 BFGS: 61 19:53:57 -204.314632 0.183819 BFGS: 62 19:53:57 -204.323829 0.133259 BFGS: 63 19:53:57 -204.325289 0.096827 BFGS: 64 19:53:57 -204.326681 0.063349 BFGS: 65 19:53:57 -204.327908 0.048320 BFGS: 66 19:53:57 -204.328523 0.060342 BFGS: 67 19:53:57 -204.329017 0.066270 BFGS: 68 19:53:57 -204.329532 0.068657 BFGS: 69 19:53:57 -204.330011 0.061652 BFGS: 70 19:53:57 -204.330453 0.048260 BFGS: 71 19:53:57 -204.331007 0.046664 BFGS: 72 19:53:57 -204.331839 0.056197 BFGS: 73 19:53:57 -204.332785 0.043674 BFGS: 74 19:53:57 -204.333360 0.021354 BFGS: 75 19:53:57 -204.333525 0.012776 BFGS: 76 19:53:58 -204.333572 0.009203 BFGS: 77 19:53:58 -204.333618 0.009205 BFGS: 78 19:53:58 -204.333677 0.009228 BFGS: 79 19:53:58 -204.333732 0.008883 BFGS: 80 19:53:58 -204.333771 0.009095 BFGS: 81 19:53:58 -204.333800 0.007247 BFGS: 82 19:53:58 -204.333822 0.005841 BFGS: 83 19:53:58 -204.333838 0.005426 BFGS: 84 19:53:58 -204.333848 0.004107 BFGS: 85 19:53:58 -204.333853 0.002097 BFGS: 86 19:53:58 -204.333855 0.000739 BFGS: 87 19:53:58 -204.333855 0.000214 BFGS: 88 19:53:58 -204.333855 0.000078 BFGS: 89 19:53:58 -204.333855 0.000026 BFGS: 90 19:53:58 -204.333855 0.000012 BFGS: 91 19:53:58 -204.333855 0.000005 BFGS: 92 19:53:58 -204.333855 0.000001 BFGS: 93 19:53:58 -204.333855 0.000000 BFGS: 94 19:53:58 -204.333855 0.000000 BFGS: 95 19:53:58 -204.333855 0.000000 BFGS: 96 19:53:58 -204.333855 0.000000 BFGS: 97 19:53:58 -204.333855 0.000000 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