element(s): ['Fe', 'P'] AFLOW prototype label: A2B_hP9_189_fg_ad Parameter names: ['a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4943', '0.52673883', '0.41418679', '0.73946286'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0.58581321 0. 0. ] [0.26053714 0. 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 189 cell = [[6.4943, 0, 0], [-3.24715, 5.6242287797973, 0], [0, 0, 3.4208]] ========================================= Step Time Energy fmax BFGS: 0 20:46:33 -39.127432 2.610556 BFGS: 1 20:46:33 -39.351879 2.542804 BFGS: 2 20:46:33 -39.641511 2.444969 BFGS: 3 20:46:33 -39.917560 2.338729 BFGS: 4 20:46:33 -40.179152 2.223660 BFGS: 5 20:46:33 -40.425381 2.099327 BFGS: 6 20:46:33 -40.655303 1.965286 BFGS: 7 20:46:33 -40.867934 1.821085 BFGS: 8 20:46:33 -41.062250 1.666270 BFGS: 9 20:46:33 -41.237186 1.500388 BFGS: 10 20:46:33 -41.391642 1.322997 BFGS: 11 20:46:33 -41.524490 1.133683 BFGS: 12 20:46:33 -41.634593 0.932082 BFGS: 13 20:46:33 -41.720836 0.717925 BFGS: 14 20:46:33 -41.782195 0.491151 BFGS: 15 20:46:33 -41.817914 0.252217 BFGS: 16 20:46:33 -41.828456 0.299736 BFGS: 17 20:46:33 -41.829854 0.290152 BFGS: 18 20:46:33 -41.842173 0.168121 BFGS: 19 20:46:33 -41.847999 0.060705 BFGS: 20 20:46:33 -41.848894 0.055315 BFGS: 21 20:46:33 -41.849142 0.041134 BFGS: 22 20:46:34 -41.849535 0.035490 BFGS: 23 20:46:34 -41.849675 0.025978 BFGS: 24 20:46:34 -41.849749 0.019651 BFGS: 25 20:46:34 -41.849786 0.013285 BFGS: 26 20:46:34 -41.849804 0.004018 BFGS: 27 20:46:34 -41.849808 0.000855 BFGS: 28 20:46:34 -41.849808 0.000132 BFGS: 29 20:46:34 -41.849808 0.000020 BFGS: 30 20:46:34 -41.849808 0.000001 BFGS: 31 20:46:34 -41.849808 0.000000 BFGS: 32 20:46:34 -41.849808 0.000000 BFGS: 33 20:46:34 -41.849808 0.000000 Minimization converged after 33 steps. Maximum force component: 1.9933373620233556e-09 eV/Angstrom Maximum stress component: 4.912956032292564e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P'] basis = [[5.89760905e-01 3.37544945e-32 0.00000000e+00] [1.00000000e+00 5.89760905e-01 0.00000000e+00] [4.10239095e-01 4.10239095e-01 5.02959699e-35] [2.56216527e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 2.56216527e-01 5.00000000e-01] [7.43783473e-01 7.43783473e-01 5.00000000e-01] [6.83813821e-17 3.52648025e-38 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01]] cellpar = Cell([[5.903183123115735, -1.7610263630083938e-17, 3.252090262136725e-37], [-2.9515915615578674, 5.112306547809787, -2.052431534577394e-37], [3.3135460184582693e-37, -4.882616189682112e-37, 3.333970860085963]]) forces = [[-1.99333736e-09 5.94669616e-27 5.47924848e-32] [ 9.96668681e-10 -1.72628079e-09 5.47924848e-32] [ 9.96668681e-10 1.72628079e-09 -2.73962424e-32] [-2.87692485e-10 8.58070713e-28 -1.58491090e-47] [ 1.43846243e-10 -2.49149001e-10 1.00025548e-47] [ 1.43846243e-10 2.49149001e-10 5.47924848e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.57659286e-11 1.57659286e-11 -4.91295603e-11 -3.01460600e-49 3.77315379e-49 2.75088163e-27] energy per atom = -4.6499786675984165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0