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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 16:53:48 -111.660074 1.559940 BFGS: 1 16:53:49 -111.867332 1.545258 BFGS: 2 16:53:50 -112.262302 1.507059 BFGS: 3 16:53:51 -112.579324 1.458642 BFGS: 4 16:53:51 -112.826841 1.398646 BFGS: 5 16:53:52 -113.017269 1.329334 BFGS: 6 16:53:52 -113.169458 1.256745 BFGS: 7 16:53:52 -113.303149 1.186113 BFGS: 8 16:53:52 -113.431871 1.120108 BFGS: 9 16:53:52 -113.561913 1.059220 BFGS: 10 16:53:52 -113.695124 1.002954 BFGS: 11 16:53:52 -113.831350 0.950569 BFGS: 12 16:53:52 -113.969639 0.901345 BFGS: 13 16:53:52 -114.108741 0.854640 BFGS: 14 16:53:53 -114.247298 0.857476 BFGS: 15 16:53:53 -114.383949 0.855979 BFGS: 16 16:53:53 -114.517406 0.842450 BFGS: 17 16:53:53 -114.646495 0.818951 BFGS: 18 16:53:53 -114.770184 0.787248 BFGS: 19 16:53:53 -114.887590 0.748797 BFGS: 20 16:53:53 -114.997964 0.704764 BFGS: 21 16:53:53 -115.100678 0.656064 BFGS: 22 16:53:53 -115.195196 0.603407 BFGS: 23 16:53:54 -115.281061 0.547342 BFGS: 24 16:53:54 -115.357872 0.488299 BFGS: 25 16:53:54 -115.425225 0.426593 BFGS: 26 16:53:54 -115.482727 0.362362 BFGS: 27 16:53:54 -115.529963 0.295432 BFGS: 28 16:53:54 -115.566510 0.226575 BFGS: 29 16:53:55 -115.592044 0.192563 BFGS: 30 16:53:55 -115.606576 0.257103 BFGS: 31 16:53:55 -115.611591 0.284795 BFGS: 32 16:53:56 -115.616584 0.288557 BFGS: 33 16:53:56 -115.627312 0.262152 BFGS: 34 16:53:56 -115.636378 0.210104 BFGS: 35 16:53:56 -115.644935 0.146716 BFGS: 36 16:53:56 -115.653529 0.122213 BFGS: 37 16:53:56 -115.664071 0.123192 BFGS: 38 16:53:56 -115.675126 0.129719 BFGS: 39 16:53:57 -115.683241 0.128338 BFGS: 40 16:53:57 -115.688034 0.091865 BFGS: 41 16:53:57 -115.691556 0.065432 BFGS: 42 16:53:57 -115.695050 0.068230 BFGS: 43 16:53:57 -115.697568 0.069351 BFGS: 44 16:53:58 -115.699219 0.065891 BFGS: 45 16:53:58 -115.700858 0.083085 BFGS: 46 16:53:58 -115.702835 0.091374 BFGS: 47 16:53:58 -115.704663 0.081453 BFGS: 48 16:53:58 -115.705852 0.060967 BFGS: 49 16:53:58 -115.706620 0.043565 BFGS: 50 16:53:58 -115.707411 0.037020 BFGS: 51 16:53:59 -115.708401 0.044322 BFGS: 52 16:53:59 -115.709504 0.051681 BFGS: 53 16:53:59 -115.710555 0.071796 BFGS: 54 16:53:59 -115.711461 0.070360 BFGS: 55 16:53:59 -115.712205 0.049100 BFGS: 56 16:53:59 -115.712665 0.023289 BFGS: 57 16:53:59 -115.712829 0.015866 BFGS: 58 16:53:59 -115.712875 0.006191 BFGS: 59 16:53:59 -115.712888 0.002540 BFGS: 60 16:53:59 -115.712890 0.000598 BFGS: 61 16:53:59 -115.712891 0.000216 BFGS: 62 16:53:59 -115.712891 0.000026 BFGS: 63 16:54:00 -115.712891 0.000003 BFGS: 64 16:54:00 -115.712891 0.000000 BFGS: 65 16:54:00 -115.712891 0.000000 BFGS: 66 16:54:00 -115.712891 0.000000 BFGS: 67 16:54:00 -115.712891 0.000000 Minimization converged after 67 steps. Maximum force component: 9.57370254427159e-09 eV/Angstrom Maximum stress component: 1.1605614964461186e-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 0.00000000e+00] [5.98143850e-01 5.98143850e-01 8.01394078e-33] [9.81438495e-02 9.01856150e-01 5.00000000e-01] [9.01856150e-01 9.81438495e-02 5.00000000e-01] [4.69924873e-01 1.31034883e-01 0.00000000e+00] [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 9.68351177e-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 6.67828398e-34] [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 1.33565680e-33] [9.43542880e-01 2.45562255e-01 0.00000000e+00] [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([[8.609678037257927, -2.1931011562836804e-35, 1.1397630517472034e-32], [-1.7614888925158915e-35, 8.609678037257929, 2.852187132062839e-17], [-4.236487326601614e-32, 1.4776553696074345e-17, 4.614191190148236]]) forces = [[-6.00956510e-10 -6.00956510e-10 -1.99082988e-27] [ 6.00956510e-10 6.00956510e-10 1.99082988e-27] [ 6.00956510e-10 -6.00956510e-10 -1.99082988e-27] [-6.00956510e-10 6.00956510e-10 1.99082988e-27] [ 1.46202054e-10 -1.78554324e-10 -5.91509164e-28] [-1.46202054e-10 1.78554324e-10 5.91509164e-28] [ 1.78554324e-10 1.46202054e-10 4.84362015e-28] [-1.78554324e-10 -1.46202054e-10 -4.84333578e-28] [-1.46202054e-10 -1.78554324e-10 -5.91509164e-28] [ 1.46202054e-10 1.78554324e-10 5.91509164e-28] [-1.78554324e-10 1.46202054e-10 4.84333578e-28] [ 1.78554324e-10 -1.46202054e-10 -4.84390452e-28] [ 1.30007886e-10 2.04568093e-09 6.77686763e-27] [-1.30007886e-10 -2.04568093e-09 -6.77698137e-27] [-2.04568093e-09 1.30007886e-10 4.30799796e-28] [ 2.04568093e-09 -1.30007886e-10 -4.30686048e-28] [-1.30007886e-10 2.04568093e-09 6.77698137e-27] [ 1.30007886e-10 -2.04568093e-09 -6.77686763e-27] [ 2.04568093e-09 1.30007886e-10 4.30686048e-28] [-2.04568093e-09 -1.30007886e-10 -4.30742922e-28] [ 6.36422883e-10 6.36422883e-10 9.57370254e-09] [-6.36422883e-10 -6.36422883e-10 9.57370254e-09] [-6.36422883e-10 6.36422883e-10 9.57370254e-09] [ 6.36422883e-10 -6.36422883e-10 9.57370254e-09] [-6.36422883e-10 6.36422883e-10 -9.57370254e-09] [ 6.36422883e-10 -6.36422883e-10 -9.57370254e-09] [ 6.36422883e-10 6.36422883e-10 -9.57370254e-09] [-6.36422883e-10 -6.36422883e-10 -9.57370254e-09]] stress = [-1.16056150e-11 -1.16056150e-11 -6.76760093e-14 3.54131145e-28 3.10268698e-34 -3.93975345e-50] energy per atom = -4.13260323260336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0