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 15:37:56 -39.127432 2.610556 BFGS: 1 15:37:56 -39.351879 2.542804 BFGS: 2 15:37:56 -39.641511 2.444969 BFGS: 3 15:37:56 -39.917560 2.338729 BFGS: 4 15:37:57 -40.179152 2.223660 BFGS: 5 15:37:57 -40.425381 2.099327 BFGS: 6 15:37:57 -40.655303 1.965286 BFGS: 7 15:37:57 -40.867934 1.821085 BFGS: 8 15:37:57 -41.062250 1.666270 BFGS: 9 15:37:57 -41.237186 1.500388 BFGS: 10 15:37:57 -41.391642 1.322997 BFGS: 11 15:37:57 -41.524490 1.133683 BFGS: 12 15:37:57 -41.634593 0.932082 BFGS: 13 15:37:58 -41.720836 0.717925 BFGS: 14 15:37:58 -41.782195 0.491151 BFGS: 15 15:37:58 -41.817914 0.252217 BFGS: 16 15:37:58 -41.828456 0.299736 BFGS: 17 15:37:58 -41.829854 0.290152 BFGS: 18 15:37:58 -41.842173 0.168121 BFGS: 19 15:37:58 -41.847999 0.060705 BFGS: 20 15:37:58 -41.848894 0.055315 BFGS: 21 15:37:58 -41.849142 0.041134 BFGS: 22 15:37:58 -41.849535 0.035490 BFGS: 23 15:37:58 -41.849675 0.025978 BFGS: 24 15:37:58 -41.849749 0.019651 BFGS: 25 15:37:58 -41.849786 0.013285 BFGS: 26 15:37:58 -41.849804 0.004018 BFGS: 27 15:37:58 -41.849808 0.000855 BFGS: 28 15:37:58 -41.849808 0.000132 BFGS: 29 15:37:58 -41.849808 0.000020 BFGS: 30 15:37:59 -41.849808 0.000001 BFGS: 31 15:37:59 -41.849808 0.000000 BFGS: 32 15:37:59 -41.849808 0.000000 BFGS: 33 15:37:59 -41.849808 0.000000 Minimization converged after 33 steps. Maximum force component: 1.993335798773078e-09 eV/Angstrom Maximum stress component: 4.912938860143432e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P'] basis = [[5.89760905e-01 0.00000000e+00 5.81830521e-35] [1.00000000e+00 5.89760905e-01 2.84454912e-35] [4.10239095e-01 4.10239095e-01 0.00000000e+00] [2.56216527e-01 2.39596440e-32 5.00000000e-01] [0.00000000e+00 2.56216527e-01 5.00000000e-01] [7.43783473e-01 7.43783473e-01 5.00000000e-01] [6.83813821e-17 9.16518252e-38 5.21507372e-70] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01]] cellpar = Cell([[5.903183123115737, -2.093606548483521e-17, 3.875792116008982e-38], [-2.9515915615578683, 5.112306547809786, -2.6983253823493226e-37], [-5.529489946970001e-37, 1.9945456901042434e-37, 3.333970860085963]]) forces = [[-1.99333580e-09 7.06950944e-27 -1.30874395e-47] [ 9.96667899e-10 -1.72627944e-09 9.11147167e-47] [ 9.96667899e-10 1.72627944e-09 -7.80272773e-47] [-2.87692200e-10 1.01998510e-27 -1.88887103e-48] [ 1.43846100e-10 -2.49148753e-10 1.31503148e-47] [ 1.43846100e-10 2.49148753e-10 -3.42453030e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.36574098e-31 -8.40187244e-32 6.98247449e-69] [-1.94032933e-31 3.36074898e-31 -1.77383617e-68]] stress = [ 1.57661471e-11 1.57661471e-11 -4.91293886e-11 -1.35594803e-34 2.60952320e-35 -3.61761886e-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