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: EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 ==== 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 17:39:39 -104.760614 1.1875 BFGS: 1 17:39:39 -104.876318 1.1878 BFGS: 2 17:39:39 -105.163744 1.1756 BFGS: 3 17:39:39 -105.390685 1.1512 BFGS: 4 17:39:39 -105.570982 1.1189 BFGS: 5 17:39:39 -105.717783 1.0810 BFGS: 6 17:39:39 -105.842791 1.0400 BFGS: 7 17:39:39 -105.955501 0.9986 BFGS: 8 17:39:39 -106.062943 0.9595 BFGS: 9 17:39:39 -106.168679 0.9220 BFGS: 10 17:39:39 -106.274202 0.8856 BFGS: 11 17:39:39 -106.379953 0.8497 BFGS: 12 17:39:39 -106.485844 0.8279 BFGS: 13 17:39:39 -106.591540 0.8239 BFGS: 14 17:39:39 -106.696529 0.8101 BFGS: 15 17:39:39 -106.800195 0.7877 BFGS: 16 17:39:39 -106.901898 0.7582 BFGS: 17 17:39:39 -107.000983 0.7227 BFGS: 18 17:39:39 -107.096817 0.6818 BFGS: 19 17:39:39 -107.188817 0.6365 BFGS: 20 17:39:39 -107.276463 0.5873 BFGS: 21 17:39:39 -107.359335 0.5359 BFGS: 22 17:39:39 -107.437116 0.4827 BFGS: 23 17:39:39 -107.509517 0.4279 BFGS: 24 17:39:39 -107.576267 0.3739 BFGS: 25 17:39:39 -107.637098 0.3366 BFGS: 26 17:39:39 -107.691715 0.3179 BFGS: 27 17:39:39 -107.739793 0.2960 BFGS: 28 17:39:39 -107.780839 0.2692 BFGS: 29 17:39:39 -107.814196 0.2363 BFGS: 30 17:39:39 -107.839101 0.1954 BFGS: 31 17:39:39 -107.854694 0.1426 BFGS: 32 17:39:39 -107.860370 0.0993 BFGS: 33 17:39:39 -107.864620 0.0976 BFGS: 34 17:39:39 -107.873718 0.0889 BFGS: 35 17:39:39 -107.878257 0.0905 BFGS: 36 17:39:39 -107.881113 0.0773 BFGS: 37 17:39:39 -107.883880 0.0827 BFGS: 38 17:39:39 -107.888317 0.0787 BFGS: 39 17:39:39 -107.893087 0.1057 BFGS: 40 17:39:39 -107.896844 0.1079 BFGS: 41 17:39:39 -107.899183 0.0819 BFGS: 42 17:39:39 -107.900896 0.0607 BFGS: 43 17:39:39 -107.902307 0.0529 BFGS: 44 17:39:39 -107.903091 0.0417 BFGS: 45 17:39:39 -107.903447 0.0347 BFGS: 46 17:39:39 -107.903684 0.0317 BFGS: 47 17:39:39 -107.903884 0.0317 BFGS: 48 17:39:39 -107.904031 0.0335 BFGS: 49 17:39:39 -107.904142 0.0352 BFGS: 50 17:39:39 -107.904254 0.0355 BFGS: 51 17:39:39 -107.904389 0.0338 BFGS: 52 17:39:39 -107.904550 0.0295 BFGS: 53 17:39:39 -107.904738 0.0231 BFGS: 54 17:39:39 -107.904958 0.0218 BFGS: 55 17:39:39 -107.905189 0.0165 BFGS: 56 17:39:39 -107.905373 0.0173 BFGS: 57 17:39:40 -107.905493 0.0166 BFGS: 58 17:39:40 -107.905584 0.0128 BFGS: 59 17:39:40 -107.905661 0.0095 BFGS: 60 17:39:40 -107.905704 0.0049 BFGS: 61 17:39:40 -107.905715 0.0016 BFGS: 62 17:39:40 -107.905716 0.0012 BFGS: 63 17:39:40 -107.905717 0.0011 BFGS: 64 17:39:40 -107.905717 0.0007 BFGS: 65 17:39:40 -107.905718 0.0002 BFGS: 66 17:39:40 -107.905718 0.0000 BFGS: 67 17:39:40 -107.905718 0.0000 BFGS: 68 17:39:40 -107.905718 0.0000 BFGS: 69 17:39:40 -107.905718 0.0000 BFGS: 70 17:39:40 -107.905718 0.0000 BFGS: 71 17:39:40 -107.905718 0.0000 Minimization converged after 71 steps. Maximum force component: 2.762765463304425e-09 eV/Angstrom Maximum stress component: 4.6244087363371287e-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 = [[4.03014363e-01 4.03014363e-01 0.00000000e+00] [5.96985637e-01 5.96985637e-01 2.76105686e-33] [9.69856368e-02 9.03014363e-01 5.00000000e-01] [9.03014363e-01 9.69856368e-02 5.00000000e-01] [4.69472874e-01 1.33144676e-01 0.00000000e+00] [5.30527126e-01 8.66855324e-01 1.33869424e-33] [3.66855324e-01 9.69472874e-01 5.00000000e-01] [6.33144676e-01 3.05271262e-02 5.00000000e-01] [3.05271262e-02 6.33144676e-01 5.00000000e-01] [9.69472874e-01 3.66855324e-01 5.00000000e-01] [1.33144676e-01 4.69472874e-01 4.60176144e-34] [8.66855324e-01 5.30527126e-01 0.00000000e+00] [7.50772760e-01 5.53868224e-02 0.00000000e+00] [2.49227240e-01 9.44613178e-01 3.93241432e-33] [4.44613178e-01 2.50772760e-01 5.00000000e-01] [5.55386822e-01 7.49227240e-01 5.00000000e-01] [7.49227240e-01 5.55386822e-01 5.00000000e-01] [2.50772760e-01 4.44613178e-01 5.00000000e-01] [5.53868224e-02 7.50772760e-01 5.02010338e-34] [9.44613178e-01 2.49227240e-01 0.00000000e+00] [1.89401914e-01 1.89401914e-01 2.52181761e-01] [8.10598086e-01 8.10598086e-01 2.52181761e-01] [3.10598086e-01 6.89401914e-01 7.52181761e-01] [6.89401914e-01 3.10598086e-01 7.52181761e-01] [3.10598086e-01 6.89401914e-01 2.47818239e-01] [6.89401914e-01 3.10598086e-01 2.47818239e-01] [1.89401914e-01 1.89401914e-01 7.47818239e-01] [8.10598086e-01 8.10598086e-01 7.47818239e-01]] cellpar = Cell([[8.60280632667719, -4.327346350606467e-36, -1.595570292236342e-31], [2.652617892450627e-36, 8.602806326677209, 2.737037857701834e-18], [-6.177745236584595e-32, 1.4395089110076797e-18, 4.603721789148586]]) forces = [[-1.53541624e-09 -1.53541624e-09 -4.88502496e-28] [ 1.53541624e-09 1.53541624e-09 4.88502496e-28] [ 1.53541624e-09 -1.53541624e-09 -4.88500723e-28] [-1.53541624e-09 1.53541624e-09 4.88500723e-28] [-8.73682013e-10 2.76276546e-09 8.78991503e-28] [ 8.73682013e-10 -2.76276546e-09 -8.78991503e-28] [-2.76276546e-09 -8.73682013e-10 -2.77967521e-28] [ 2.76276546e-09 8.73682013e-10 2.77967521e-28] [ 8.73682013e-10 2.76276546e-09 8.78991503e-28] [-8.73682013e-10 -2.76276546e-09 -8.78991503e-28] [ 2.76276546e-09 -8.73682013e-10 -2.77967521e-28] [-2.76276546e-09 8.73682013e-10 2.77967521e-28] [-3.16718563e-11 3.59112828e-11 1.14254043e-29] [ 3.16718563e-11 -3.59112828e-11 -1.14395906e-29] [-3.59112828e-11 -3.16718563e-11 -1.00624174e-29] [ 3.59112828e-11 3.16718563e-11 1.00624174e-29] [ 3.16718563e-11 3.59112828e-11 1.14324975e-29] [-3.16718563e-11 -3.59112828e-11 -1.14183112e-29] [ 3.59112828e-11 -3.16718563e-11 -1.00624174e-29] [-3.59112828e-11 3.16718563e-11 1.00624174e-29] [ 2.08138774e-10 2.08138774e-10 9.47508074e-10] [-2.08138774e-10 -2.08138774e-10 9.47508074e-10] [-2.08138774e-10 2.08138774e-10 9.47508074e-10] [ 2.08138774e-10 -2.08138774e-10 9.47508074e-10] [-2.08138774e-10 2.08138774e-10 -9.47508074e-10] [ 2.08138774e-10 -2.08138774e-10 -9.47508074e-10] [ 2.08138774e-10 2.08138774e-10 -9.47508074e-10] [-2.08138774e-10 -2.08138774e-10 -9.47508074e-10]] stress = [-8.70076204e-12 -8.70076204e-12 -4.62440874e-11 9.51845118e-28 2.33417013e-34 -1.75106649e-50] energy per atom = -3.8537756260800102 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0