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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 09:20:39 -106.384180 13.162025 BFGS: 1 09:20:39 -108.356296 12.975932 BFGS: 2 09:20:39 -110.276839 12.755774 BFGS: 3 09:20:39 -112.131399 12.512651 BFGS: 4 09:20:39 -113.884336 12.226570 BFGS: 5 09:20:39 -115.521387 11.916011 BFGS: 6 09:20:39 -117.021762 11.563978 BFGS: 7 09:20:39 -118.378224 11.164666 BFGS: 8 09:20:39 -119.594724 10.748166 BFGS: 9 09:20:39 -120.671456 10.299596 BFGS: 10 09:20:39 -121.618438 9.851736 BFGS: 11 09:20:39 -122.445169 9.390914 BFGS: 12 09:20:40 -123.166262 8.946485 BFGS: 13 09:20:40 -123.794284 8.506691 BFGS: 14 09:20:40 -124.344987 8.098984 BFGS: 15 09:20:40 -124.832103 7.735865 BFGS: 16 09:20:40 -125.269929 7.406785 BFGS: 17 09:20:40 -125.669101 7.098424 BFGS: 18 09:20:40 -126.040435 6.841496 BFGS: 19 09:20:40 -126.391417 6.613234 BFGS: 20 09:20:40 -126.729880 6.425764 BFGS: 21 09:20:40 -127.059188 6.239210 BFGS: 22 09:20:40 -127.384845 6.104013 BFGS: 23 09:20:40 -127.707575 5.953384 BFGS: 24 09:20:40 -128.030806 5.843073 BFGS: 25 09:20:40 -128.353796 5.722332 BFGS: 26 09:20:40 -128.677918 5.630990 BFGS: 27 09:20:40 -129.002532 5.507813 BFGS: 28 09:20:40 -129.331420 5.426034 BFGS: 29 09:20:40 -129.666413 5.320553 BFGS: 30 09:20:40 -130.017264 5.366481 BFGS: 31 09:20:40 -130.366209 5.459125 BFGS: 32 09:20:40 -130.759688 5.174097 BFGS: 33 09:20:40 -131.147051 5.057328 BFGS: 34 09:20:40 -131.523929 5.123158 BFGS: 35 09:20:41 -132.069723 6.002155 BFGS: 36 09:20:41 -132.526821 6.188910 BFGS: 37 09:20:41 -133.029573 6.188280 BFGS: 38 09:20:41 -133.530559 6.148680 BFGS: 39 09:20:41 -134.029297 6.110339 BFGS: 40 09:20:41 -134.524862 5.987084 BFGS: 41 09:20:41 -135.016176 5.834823 BFGS: 42 09:20:41 -135.500423 5.844937 BFGS: 43 09:20:41 -135.976771 5.872604 BFGS: 44 09:20:41 -136.441408 5.876093 BFGS: 45 09:20:41 -136.891694 5.846657 BFGS: 46 09:20:41 -137.323812 5.778327 BFGS: 47 09:20:41 -137.734611 5.651354 BFGS: 48 09:20:41 -138.117345 5.466987 BFGS: 49 09:20:41 -138.468113 5.563432 BFGS: 50 09:20:41 -138.780823 5.988212 BFGS: 51 09:20:41 -139.049276 6.353788 BFGS: 52 09:20:41 -139.268786 6.594293 BFGS: 53 09:20:41 -139.440987 6.589068 BFGS: 54 09:20:42 -139.543454 6.241498 BFGS: 55 09:20:42 -139.672351 5.357110 BFGS: 56 09:20:42 -139.704305 4.914847 BFGS: 57 09:20:42 -139.755716 4.011796 BFGS: 58 09:20:42 -139.822419 2.616770 BFGS: 59 09:20:42 -139.893778 1.650499 BFGS: 60 09:20:42 -139.928087 0.731061 BFGS: 61 09:20:42 -139.934895 0.148001 BFGS: 62 09:20:42 -139.935159 0.021865 BFGS: 63 09:20:42 -139.935164 0.000970 BFGS: 64 09:20:42 -139.935164 0.000180 BFGS: 65 09:20:42 -139.935164 0.000012 BFGS: 66 09:20:42 -139.935164 0.000001 BFGS: 67 09:20:42 -139.935164 0.000000 BFGS: 68 09:20:42 -139.935164 0.000000 Minimization converged after 68 steps. Maximum force component: 1.161555085045017e-09 eV/Angstrom Maximum stress component: 2.8086292925871507e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P'] basis = [[6.33341751e-01 7.88072847e-33 0.00000000e+00] [1.00000000e+00 6.33341751e-01 0.00000000e+00] [3.66658249e-01 3.66658249e-01 2.61073391e-34] [2.99136894e-01 7.52447466e-33 5.00000000e-01] [1.01748966e-16 2.99136894e-01 5.00000000e-01] [7.00863106e-01 7.00863106e-01 5.00000000e-01] [6.83813821e-17 1.09982955e-36 9.56879702e-70] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01]] cellpar = Cell([[6.5468361948724025, 1.895509110609236e-18, 1.7748257647044527e-37], [-3.2734180974362013, 5.669726459174952, 4.003439168535271e-37], [6.374151591071114e-37, -4.7295670558643175e-36, 2.422722353621275]]) forces = [[-3.21583763e-10 -9.75809507e-29 3.98164781e-32] [ 1.60791882e-10 -2.78499708e-10 -1.96650870e-47] [ 1.60791882e-10 2.78499708e-10 -1.24426494e-32] [ 1.16155509e-09 3.40778313e-28 3.14893764e-47] [-5.80777543e-10 1.00593621e-09 2.98623586e-32] [-5.80777543e-10 -1.00593621e-09 -2.38898869e-31] [ 8.60757188e-31 -1.49087518e-30 -1.05271888e-67] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.34755767e-12 1.34755767e-12 2.80862929e-11 -7.66924564e-48 -3.84466251e-48 4.94155784e-28] energy per atom = -15.548351539309392 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0