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 15:37:43 -106.384180 13.162025 BFGS: 1 15:37:43 -108.356296 12.975932 BFGS: 2 15:37:43 -110.276839 12.755774 BFGS: 3 15:37:44 -112.131399 12.512651 BFGS: 4 15:37:44 -113.884336 12.226570 BFGS: 5 15:37:45 -115.521387 11.916011 BFGS: 6 15:37:45 -117.021762 11.563978 BFGS: 7 15:37:46 -118.378224 11.164666 BFGS: 8 15:37:46 -119.594724 10.748166 BFGS: 9 15:37:46 -120.671456 10.299596 BFGS: 10 15:37:47 -121.618438 9.851736 BFGS: 11 15:37:47 -122.445169 9.390914 BFGS: 12 15:37:47 -123.166262 8.946485 BFGS: 13 15:37:48 -123.794284 8.506691 BFGS: 14 15:37:48 -124.344987 8.098984 BFGS: 15 15:37:49 -124.832103 7.735865 BFGS: 16 15:37:49 -125.269929 7.406785 BFGS: 17 15:37:50 -125.669101 7.098424 BFGS: 18 15:37:50 -126.040435 6.841496 BFGS: 19 15:37:51 -126.391417 6.613234 BFGS: 20 15:37:51 -126.729880 6.425764 BFGS: 21 15:37:52 -127.059188 6.239210 BFGS: 22 15:37:52 -127.384845 6.104013 BFGS: 23 15:37:53 -127.707575 5.953384 BFGS: 24 15:37:53 -128.030806 5.843073 BFGS: 25 15:37:54 -128.353796 5.722332 BFGS: 26 15:37:55 -128.677918 5.630990 BFGS: 27 15:37:55 -129.002532 5.507813 BFGS: 28 15:37:56 -129.331420 5.426034 BFGS: 29 15:37:56 -129.666413 5.320553 BFGS: 30 15:37:57 -130.017264 5.366481 BFGS: 31 15:37:57 -130.366209 5.459125 BFGS: 32 15:37:57 -130.759688 5.174097 BFGS: 33 15:37:57 -131.147051 5.057328 BFGS: 34 15:37:57 -131.523929 5.123158 BFGS: 35 15:37:58 -132.069723 6.002155 BFGS: 36 15:37:58 -132.526821 6.188910 BFGS: 37 15:37:58 -133.029573 6.188280 BFGS: 38 15:37:58 -133.530559 6.148680 BFGS: 39 15:37:59 -134.029297 6.110339 BFGS: 40 15:37:59 -134.524862 5.987084 BFGS: 41 15:37:59 -135.016176 5.834823 BFGS: 42 15:37:59 -135.500423 5.844937 BFGS: 43 15:37:59 -135.976771 5.872604 BFGS: 44 15:37:59 -136.441407 5.876093 BFGS: 45 15:38:00 -136.891693 5.846657 BFGS: 46 15:38:00 -137.323811 5.778327 BFGS: 47 15:38:00 -137.734610 5.651354 BFGS: 48 15:38:00 -138.117344 5.466987 BFGS: 49 15:38:00 -138.468111 5.563455 BFGS: 50 15:38:01 -138.780820 5.988239 BFGS: 51 15:38:01 -139.049273 6.353820 BFGS: 52 15:38:01 -139.268782 6.594329 BFGS: 53 15:38:01 -139.440983 6.589109 BFGS: 54 15:38:01 -139.543450 6.241541 BFGS: 55 15:38:02 -139.672347 5.357155 BFGS: 56 15:38:02 -139.704301 4.914895 BFGS: 57 15:38:02 -139.755713 4.011834 BFGS: 58 15:38:02 -139.822416 2.616795 BFGS: 59 15:38:03 -139.893777 1.650517 BFGS: 60 15:38:03 -139.928086 0.731070 BFGS: 61 15:38:03 -139.934895 0.148004 BFGS: 62 15:38:03 -139.935159 0.021865 BFGS: 63 15:38:03 -139.935164 0.000970 BFGS: 64 15:38:03 -139.935164 0.000180 BFGS: 65 15:38:04 -139.935164 0.000012 BFGS: 66 15:38:04 -139.935164 0.000001 BFGS: 67 15:38:04 -139.935164 0.000000 BFGS: 68 15:38:05 -139.935164 0.000000 Minimization converged after 68 steps. Maximum force component: 1.1615129346713347e-09 eV/Angstrom Maximum stress component: 2.8084633905653635e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P'] basis = [[6.33341751e-01 8.69597624e-33 0.00000000e+00] [1.00000000e+00 6.33341751e-01 0.00000000e+00] [3.66658249e-01 3.66658249e-01 1.01196471e-34] [2.99136894e-01 4.61983025e-33 5.00000000e-01] [1.00000000e+00 2.99136894e-01 5.00000000e-01] [7.00863106e-01 7.00863106e-01 5.00000000e-01] [6.83813821e-17 2.06299163e-36 1.11237265e-68] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01]] cellpar = Cell([[6.546836194872401, 2.9118197326151515e-17, -7.867508978771151e-39], [-3.2734180974362004, 5.669726459174952, 4.299031686485229e-38], [-2.862653450594029e-37, -1.0531221081034578e-36, 2.422722353621275]]) forces = [[-3.21564892e-10 -1.42872514e-27 -5.97247172e-32] [ 1.60782446e-10 -2.78483366e-10 -1.59265912e-31] [ 1.60782446e-10 2.78483366e-10 1.72514809e-48] [ 1.16151293e-09 5.16901338e-27 -1.39582131e-48] [-5.80756467e-10 1.00589971e-09 7.62716641e-48] [-5.80756467e-10 -1.00589971e-09 -6.23134510e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.44302875e-30 -1.53134717e-47 4.13758017e-69] [ 1.72151438e-30 -2.98175036e-30 -2.26089202e-68]] stress = [ 1.34297042e-12 1.34297042e-12 2.80846339e-11 -5.23445536e-34 -9.06634264e-34 9.47609464e-30] energy per atom = -15.548351539309396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0