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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_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 09:54:26 -111.660074 1.559941 BFGS: 1 09:54:27 -111.867332 1.545258 BFGS: 2 09:54:27 -112.262302 1.507059 BFGS: 3 09:54:27 -112.579324 1.458642 BFGS: 4 09:54:28 -112.826841 1.398646 BFGS: 5 09:54:28 -113.017269 1.329334 BFGS: 6 09:54:28 -113.169458 1.256745 BFGS: 7 09:54:28 -113.303149 1.186113 BFGS: 8 09:54:28 -113.431871 1.120108 BFGS: 9 09:54:28 -113.561913 1.059220 BFGS: 10 09:54:28 -113.695124 1.002954 BFGS: 11 09:54:28 -113.831350 0.950569 BFGS: 12 09:54:28 -113.969639 0.901345 BFGS: 13 09:54:28 -114.108741 0.854640 BFGS: 14 09:54:28 -114.247298 0.857476 BFGS: 15 09:54:28 -114.383949 0.855979 BFGS: 16 09:54:28 -114.517406 0.842450 BFGS: 17 09:54:28 -114.646495 0.818951 BFGS: 18 09:54:28 -114.770184 0.787248 BFGS: 19 09:54:28 -114.887590 0.748797 BFGS: 20 09:54:28 -114.997964 0.704764 BFGS: 21 09:54:28 -115.100678 0.656064 BFGS: 22 09:54:28 -115.195196 0.603407 BFGS: 23 09:54:28 -115.281061 0.547342 BFGS: 24 09:54:28 -115.357872 0.488299 BFGS: 25 09:54:29 -115.425225 0.426593 BFGS: 26 09:54:29 -115.482727 0.362362 BFGS: 27 09:54:29 -115.529963 0.295432 BFGS: 28 09:54:29 -115.566510 0.226575 BFGS: 29 09:54:29 -115.592044 0.192563 BFGS: 30 09:54:29 -115.606576 0.257103 BFGS: 31 09:54:29 -115.611591 0.284796 BFGS: 32 09:54:29 -115.616584 0.288557 BFGS: 33 09:54:29 -115.627312 0.262152 BFGS: 34 09:54:29 -115.636378 0.210104 BFGS: 35 09:54:29 -115.644935 0.146716 BFGS: 36 09:54:29 -115.653529 0.122213 BFGS: 37 09:54:29 -115.664071 0.123192 BFGS: 38 09:54:29 -115.675126 0.129719 BFGS: 39 09:54:30 -115.683241 0.128338 BFGS: 40 09:54:30 -115.688034 0.091865 BFGS: 41 09:54:30 -115.691556 0.065432 BFGS: 42 09:54:30 -115.695050 0.068230 BFGS: 43 09:54:30 -115.697568 0.069351 BFGS: 44 09:54:30 -115.699219 0.065891 BFGS: 45 09:54:30 -115.700858 0.083085 BFGS: 46 09:54:30 -115.702835 0.091374 BFGS: 47 09:54:30 -115.704663 0.081453 BFGS: 48 09:54:30 -115.705852 0.060967 BFGS: 49 09:54:30 -115.706620 0.043565 BFGS: 50 09:54:30 -115.707411 0.037020 BFGS: 51 09:54:30 -115.708401 0.044322 BFGS: 52 09:54:31 -115.709504 0.051681 BFGS: 53 09:54:31 -115.710555 0.071796 BFGS: 54 09:54:31 -115.711461 0.070360 BFGS: 55 09:54:31 -115.712205 0.049100 BFGS: 56 09:54:31 -115.712665 0.023289 BFGS: 57 09:54:31 -115.712829 0.015866 BFGS: 58 09:54:31 -115.712875 0.006191 BFGS: 59 09:54:31 -115.712888 0.002540 BFGS: 60 09:54:31 -115.712890 0.000598 BFGS: 61 09:54:31 -115.712891 0.000216 BFGS: 62 09:54:31 -115.712891 0.000026 BFGS: 63 09:54:31 -115.712891 0.000003 BFGS: 64 09:54:31 -115.712891 0.000000 BFGS: 65 09:54:31 -115.712891 0.000000 BFGS: 66 09:54:31 -115.712891 0.000000 BFGS: 67 09:54:31 -115.712891 0.000000 Minimization converged after 67 steps. Maximum force component: 9.573691487144159e-09 eV/Angstrom Maximum stress component: 1.1605669396277991e-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 = [[4.01856150e-01 4.01856150e-01 4.92523444e-33] [5.98143850e-01 5.98143850e-01 0.00000000e+00] [9.81438495e-02 9.01856150e-01 5.00000000e-01] [9.01856150e-01 9.81438495e-02 5.00000000e-01] [4.69924873e-01 1.31034883e-01 8.64002990e-33] [5.30075127e-01 8.68965117e-01 0.00000000e+00] [3.68965117e-01 9.69924873e-01 5.00000000e-01] [6.31034883e-01 3.00751269e-02 5.00000000e-01] [3.00751269e-02 6.31034883e-01 5.00000000e-01] [9.69924873e-01 3.68965117e-01 5.00000000e-01] [1.31034883e-01 4.69924873e-01 5.00871299e-33] [8.68965117e-01 5.30075127e-01 0.00000000e+00] [7.54437745e-01 5.64571197e-02 0.00000000e+00] [2.45562255e-01 9.43542880e-01 7.51306948e-33] [4.43542880e-01 2.54437745e-01 5.00000000e-01] [5.56457120e-01 7.45562255e-01 5.00000000e-01] [7.45562255e-01 5.56457120e-01 5.00000000e-01] [2.54437745e-01 4.43542880e-01 5.00000000e-01] [5.64571197e-02 7.54437745e-01 0.00000000e+00] [9.43542880e-01 2.45562255e-01 4.84175589e-33] [1.87718550e-01 1.87718550e-01 2.51154299e-01] [8.12281450e-01 8.12281450e-01 2.51154299e-01] [3.12281450e-01 6.87718550e-01 7.51154299e-01] [6.87718550e-01 3.12281450e-01 7.51154299e-01] [3.12281450e-01 6.87718550e-01 2.48845701e-01] [6.87718550e-01 3.12281450e-01 2.48845701e-01] [1.87718550e-01 1.87718550e-01 7.48845701e-01] [8.12281450e-01 8.12281450e-01 7.48845701e-01]] cellpar = Cell([[8.609678037257938, 1.8558614450288767e-35, 2.7528606124633416e-33], [6.972074347451782e-36, 8.609678037257952, 4.0995094001885085e-18], [-4.884329247815989e-33, 1.847037789363738e-18, 4.614191190148248]]) forces = [[-6.00939513e-10 -6.00939513e-10 -2.86152350e-28] [ 6.00939513e-10 6.00939513e-10 2.86138131e-28] [ 6.00939513e-10 -6.00939513e-10 -2.86138131e-28] [-6.00939513e-10 6.00939513e-10 2.86138131e-28] [ 1.46205287e-10 -1.78561482e-10 -8.50507189e-29] [-1.46205287e-10 1.78561482e-10 8.50151725e-29] [ 1.78561482e-10 1.46205287e-10 6.96158379e-29] [-1.78561482e-10 -1.46205287e-10 -6.96158379e-29] [-1.46205287e-10 -1.78561482e-10 -8.50222818e-29] [ 1.46205287e-10 1.78561482e-10 8.50507189e-29] [-1.78561482e-10 1.46205287e-10 6.96158379e-29] [ 1.78561482e-10 -1.46205287e-10 -6.96158379e-29] [ 1.29996219e-10 2.04567684e-09 9.74051689e-28] [-1.29996219e-10 -2.04567684e-09 -9.74023252e-28] [-2.04567684e-09 1.29996219e-10 6.18694315e-29] [ 2.04567684e-09 -1.29996219e-10 -6.18978687e-29] [-1.29996219e-10 2.04567684e-09 9.74037471e-28] [ 1.29996219e-10 -2.04567684e-09 -9.74065908e-28] [ 2.04567684e-09 1.29996219e-10 6.18978687e-29] [-2.04567684e-09 -1.29996219e-10 -6.18694315e-29] [ 6.36423380e-10 6.36423380e-10 9.57369149e-09] [-6.36423380e-10 -6.36423380e-10 9.57369149e-09] [-6.36423380e-10 6.36423380e-10 9.57369149e-09] [ 6.36423380e-10 -6.36423380e-10 9.57369149e-09] [-6.36423380e-10 6.36423380e-10 -9.57369149e-09] [ 6.36423380e-10 -6.36423380e-10 -9.57369149e-09] [ 6.36423380e-10 6.36423380e-10 -9.57369149e-09] [-6.36423380e-10 -6.36423380e-10 -9.57369149e-09]] stress = [-1.16056694e-11 -1.16056694e-11 -6.69597363e-14 -2.25028809e-27 -8.53238919e-34 -2.40225041e-49] energy per atom = -4.132603232603353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0