element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_227_ad_e Parameter names: ['a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.5658', '0.74434794'] Parameter values for parameter set 1: ['8.1218', '0.25464885'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.86934794 0.86934794 0.86934794]] spacegroup = 227 cell = [[8.5658, 0, 0], [0, 8.5658, 0], [0, 0, 8.5658]] ========================================= Step Time Energy fmax BFGS: 0 15:20:55 -438.230644 7.4410 BFGS: 1 15:20:58 -447.989367 7.9504 BFGS: 2 15:21:00 -451.210629 7.9732 BFGS: 3 15:21:02 -453.437801 7.9386 BFGS: 4 15:21:05 -455.256720 7.8841 BFGS: 5 15:21:07 -456.855217 7.8205 BFGS: 6 15:21:09 -458.316131 7.7521 BFGS: 7 15:21:12 -459.682914 7.6808 BFGS: 8 15:21:14 -460.981045 7.6077 BFGS: 9 15:21:16 -462.226685 7.5335 BFGS: 10 15:21:18 -463.430696 7.4584 BFGS: 11 15:21:20 -464.600708 7.3827 BFGS: 12 15:21:23 -465.742271 7.3066 BFGS: 13 15:21:25 -466.859530 7.2300 BFGS: 14 15:21:28 -467.956537 7.1615 BFGS: 15 15:21:30 -469.035165 7.0842 BFGS: 16 15:21:33 -470.097061 7.0066 BFGS: 17 15:21:35 -471.143731 6.9286 BFGS: 18 15:21:37 -472.176371 6.8501 BFGS: 19 15:21:39 -473.195927 6.7712 BFGS: 20 15:21:42 -474.203143 6.6917 BFGS: 21 15:21:45 -475.198592 6.6117 BFGS: 22 15:21:47 -476.182708 6.5310 BFGS: 23 15:21:50 -477.155801 6.4496 BFGS: 24 15:21:52 -478.118077 6.3675 BFGS: 25 15:21:54 -479.069649 6.2846 BFGS: 26 15:21:57 -480.010546 6.2007 BFGS: 27 15:21:59 -480.940727 6.1158 BFGS: 28 15:22:02 -481.860083 6.0299 BFGS: 29 15:22:04 -482.768445 5.9429 BFGS: 30 15:22:07 -483.665591 5.8545 BFGS: 31 15:22:09 -484.551251 5.7649 BFGS: 32 15:22:11 -485.425110 5.6738 BFGS: 33 15:22:14 -486.286817 5.5812 BFGS: 34 15:22:16 -487.135982 5.4870 BFGS: 35 15:22:20 -487.972869 5.3996 BFGS: 36 15:22:22 -488.797250 5.3020 BFGS: 37 15:22:24 -489.607760 5.2025 BFGS: 38 15:22:27 -490.403911 5.1009 BFGS: 39 15:22:29 -491.185197 4.9973 BFGS: 40 15:22:32 -491.951102 4.8914 BFGS: 41 15:22:34 -492.701098 4.7832 BFGS: 42 15:22:36 -493.434651 4.6726 BFGS: 43 15:22:39 -494.151222 4.5595 BFGS: 44 15:22:42 -494.850270 4.4438 BFGS: 45 15:22:44 -495.531250 4.3254 BFGS: 46 15:22:47 -496.193620 4.2042 BFGS: 47 15:22:50 -496.836836 4.0801 BFGS: 48 15:22:52 -497.460358 3.9532 BFGS: 49 15:22:55 -498.063647 3.8231 BFGS: 50 15:22:58 -498.646167 3.6900 BFGS: 51 15:23:00 -499.207384 3.5537 BFGS: 52 15:23:03 -499.746768 3.4141 BFGS: 53 15:23:05 -500.263787 3.2712 BFGS: 54 15:23:08 -500.757915 3.1249 BFGS: 55 15:23:10 -501.228624 2.9751 BFGS: 56 15:23:13 -501.675387 2.8217 BFGS: 57 15:23:15 -502.097677 2.6647 BFGS: 58 15:23:18 -502.494965 2.5040 BFGS: 59 15:23:20 -502.866721 2.3395 BFGS: 60 15:23:23 -503.212410 2.1712 BFGS: 61 15:23:26 -503.531496 1.9991 BFGS: 62 15:23:28 -503.823439 1.8229 BFGS: 63 15:23:30 -504.087692 1.6427 BFGS: 64 15:23:33 -504.323705 1.4584 BFGS: 65 15:23:36 -504.530921 1.2699 BFGS: 66 15:23:38 -504.708779 1.0771 BFGS: 67 15:23:41 -504.856712 0.8800 BFGS: 68 15:23:43 -504.974147 0.6784 BFGS: 69 15:23:46 -505.060512 0.4723 BFGS: 70 15:23:48 -505.115234 0.2614 BFGS: 71 15:23:51 -505.137789 0.0497 BFGS: 72 15:23:53 -505.138586 0.0360 BFGS: 73 15:23:56 -505.138644 0.0278 BFGS: 74 15:23:58 -505.138732 0.0001 BFGS: 75 15:24:01 -505.138732 0.0000 BFGS: 76 15:24:04 -505.138732 0.0000 Minimization converged after 76 steps. Maximum force component: 2.202481964527736e-09 eV/Angstrom Maximum stress component: 7.533428924270873e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.98415332e-33 0.00000000e+00] [5.57808625e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [8.63322064e-01 8.63322064e-01 8.63322064e-01] [1.36677936e-01 6.36677936e-01 3.63322064e-01] [6.36677936e-01 3.63322064e-01 1.36677936e-01] [3.63322064e-01 1.36677936e-01 6.36677936e-01] [6.13322064e-01 1.13322064e-01 8.86677936e-01] [3.86677936e-01 3.86677936e-01 3.86677936e-01] [1.13322064e-01 8.86677936e-01 6.13322064e-01] [8.86677936e-01 6.13322064e-01 1.13322064e-01] [1.13322064e-01 6.13322064e-01 8.86677936e-01] [6.13322064e-01 8.86677936e-01 1.13322064e-01] [8.86677936e-01 1.13322064e-01 6.13322064e-01] [6.36677936e-01 1.36677936e-01 3.63322064e-01] [1.36677936e-01 3.63322064e-01 6.36677936e-01] [3.63322064e-01 6.36677936e-01 1.36677936e-01] [8.63322064e-01 3.63322064e-01 3.63322064e-01] [1.36677936e-01 1.36677936e-01 8.63322064e-01] [6.36677936e-01 8.63322064e-01 6.36677936e-01] [6.13322064e-01 6.13322064e-01 3.86677936e-01] [3.86677936e-01 8.86677936e-01 8.86677936e-01] [1.13322064e-01 3.86677936e-01 1.13322064e-01] [1.13322064e-01 1.13322064e-01 3.86677936e-01] [6.13322064e-01 3.86677936e-01 6.13322064e-01] [6.36677936e-01 6.36677936e-01 8.63322064e-01] [1.36677936e-01 8.63322064e-01 1.36677936e-01] [3.63322064e-01 8.63322064e-01 3.63322064e-01] [8.63322064e-01 1.36677936e-01 1.36677936e-01] [8.86677936e-01 3.86677936e-01 8.86677936e-01] [3.86677936e-01 6.13322064e-01 6.13322064e-01] [3.86677936e-01 1.13322064e-01 1.13322064e-01] [8.63322064e-01 6.36677936e-01 6.36677936e-01] [3.63322064e-01 3.63322064e-01 8.63322064e-01] [8.86677936e-01 8.86677936e-01 3.86677936e-01]] cellpar = Cell([[8.021175985541579, -1.555369864988765e-32, -1.91415452403451e-33], [6.678613307428088e-32, 8.021175985541579, -5.236952183502881e-18], [2.1204895551925593e-33, -5.236952183502894e-18, 8.021175985541579]]) forces = [[-3.62518300e-31 8.56861437e-30 2.37284706e-30] [ 2.20806601e-30 9.22773855e-31 2.63649673e-31] [ 1.58189804e-30 -4.21839477e-30 2.75415123e-48] [ 1.31824836e-30 1.02164248e-30 -6.59124182e-31] [-1.84554771e-30 -1.45007320e-30 9.71693228e-31] [-2.76832157e-30 -6.06394248e-30 -8.43678953e-30] [-4.41613202e-30 2.76832157e-30 -8.40383332e-31] [-3.42744575e-30 -2.37284706e-30 -5.80029280e-30] [-1.84554771e-30 1.18642353e-30 2.63649673e-31] [ 2.10919738e-30 -6.45941699e-30 3.69109542e-30] [-1.58189804e-30 6.85489149e-30 4.21839477e-30] [ 2.37284706e-30 -5.27299346e-30 -8.96408888e-30] [ 4.21839477e-30 -1.02823372e-29 5.27299346e-30] [ 2.47171568e-31 2.63649673e-30 -3.29562091e-30] [-2.63649673e-31 8.43678953e-30 -7.38219084e-30] [-5.53664313e-30 -1.58189804e-30 -2.63649673e-31] [ 1.71372287e-30 -2.10919738e-30 5.80029280e-30] [-1.58189804e-30 5.66846797e-30 -1.12051111e-30] [-2.37284706e-30 -1.10732863e-29 6.59124182e-30] [ 5.43777450e-31 5.53664313e-30 4.21839477e-30] [-3.16379607e-30 1.31824836e-31 1.84554771e-30] [ 1.58189804e-30 -1.31824836e-30 -8.96408888e-30] [ 7.90949019e-31 1.05459869e-29 -8.96408888e-30] [-4.21839477e-30 2.63649673e-31 -1.72134452e-49] [ 2.20248196e-09 2.20248196e-09 2.20248196e-09] [-2.20248196e-09 -2.20248196e-09 2.20248196e-09] [-2.20248196e-09 2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 -2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 2.20248196e-09 -2.20248196e-09] [-2.20248196e-09 -2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 -2.20248196e-09 2.20248196e-09] [-2.20248196e-09 2.20248196e-09 2.20248196e-09] [ 2.20248196e-09 2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 -2.20248196e-09 2.20248196e-09] [-2.20248196e-09 2.20248196e-09 2.20248196e-09] [-2.20248196e-09 -2.20248196e-09 2.20248196e-09] [-2.20248196e-09 2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 -2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 2.20248196e-09 2.20248196e-09] [-2.20248196e-09 -2.20248196e-09 2.20248196e-09] [-2.20248196e-09 2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 2.20248196e-09 -2.20248196e-09] [-2.20248196e-09 -2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 -2.20248196e-09 2.20248196e-09] [ 2.20248196e-09 2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 -2.20248196e-09 2.20248196e-09] [-2.20248196e-09 -2.20248196e-09 2.20248196e-09] [-2.20248196e-09 2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 2.20248196e-09 2.20248196e-09] [ 2.20248196e-09 -2.20248196e-09 -2.20248196e-09] [-2.20248196e-09 -2.20248196e-09 -2.20248196e-09] [-2.20248196e-09 2.20248196e-09 2.20248196e-09] [-2.20248196e-09 2.20248196e-09 2.20248196e-09] [ 2.20248196e-09 -2.20248196e-09 -2.20248196e-09] [ 2.20248196e-09 2.20248196e-09 2.20248196e-09] [-2.20248196e-09 -2.20248196e-09 -2.20248196e-09]] stress = [-7.53342892e-11 -7.53342892e-11 -7.53342892e-11 3.71428514e-29 -5.10873178e-34 5.80496033e-52] energy per atom = -9.020334503819761 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.37964885 0.37964885 0.37964885]] spacegroup = 227 cell = [[8.1218, 0, 0], [0, 8.1218, 0], [0, 0, 8.1218]] ========================================= Step Time Energy fmax BFGS: 0 15:28:01 -475.937691 17.9414 BFGS: 1 15:28:03 -496.115109 7.8458 BFGS: 2 15:28:06 -502.430368 2.3574 BFGS: 3 15:28:09 -503.221550 2.0914 BFGS: 4 15:28:11 -503.481380 1.8718 BFGS: 5 15:28:14 -503.704878 1.6802 BFGS: 6 15:28:17 -503.926907 1.5019 BFGS: 7 15:28:19 -504.146191 1.3309 BFGS: 8 15:28:22 -504.356892 1.1638 BFGS: 9 15:28:24 -504.552451 0.9983 BFGS: 10 15:28:27 -504.726789 0.8446 BFGS: 11 15:28:29 -504.874844 0.7034 BFGS: 12 15:28:32 -504.992654 0.5405 BFGS: 13 15:28:34 -505.077210 0.3605 BFGS: 14 15:28:37 -505.126212 0.1662 BFGS: 15 15:28:39 -505.138731 0.0040 BFGS: 16 15:28:42 -505.138732 0.0013 BFGS: 17 15:28:44 -505.138732 0.0003 BFGS: 18 15:28:46 -505.138732 0.0000 BFGS: 19 15:28:48 -505.138732 0.0000 BFGS: 20 15:28:50 -505.138732 0.0000 BFGS: 21 15:28:53 -505.138732 0.0000 Minimization converged after 21 steps. Maximum force component: 4.894345918059355e-10 eV/Angstrom Maximum stress component: 6.259499605994099e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75 ] [0.25 0.25 0.25 ] [0.25 0.75 0.75 ] [0.75 0.75 0.25 ] [0.625 0.625 0.625 ] [0.375 0.875 0.125 ] [0.875 0.125 0.375 ] [0.125 0.375 0.875 ] [0.875 0.375 0.125 ] [0.375 0.125 0.875 ] [0.125 0.875 0.375 ] [0.625 0.125 0.125 ] [0.375 0.375 0.625 ] [0.875 0.625 0.875 ] [0.875 0.875 0.625 ] [0.375 0.625 0.375 ] [0.125 0.625 0.125 ] [0.625 0.375 0.375 ] [0.625 0.875 0.875 ] [0.125 0.125 0.625 ] [0.38667794 0.38667794 0.38667794] [0.61332206 0.11332206 0.88667794] [0.11332206 0.88667794 0.61332206] [0.88667794 0.61332206 0.11332206] [0.13667794 0.63667794 0.36332206] [0.86332206 0.86332206 0.86332206] [0.63667794 0.36332206 0.13667794] [0.36332206 0.13667794 0.63667794] [0.63667794 0.13667794 0.36332206] [0.13667794 0.36332206 0.63667794] [0.36332206 0.63667794 0.13667794] [0.11332206 0.61332206 0.88667794] [0.61332206 0.88667794 0.11332206] [0.88667794 0.11332206 0.61332206] [0.38667794 0.88667794 0.88667794] [0.61332206 0.61332206 0.38667794] [0.11332206 0.38667794 0.11332206] [0.13667794 0.13667794 0.86332206] [0.86332206 0.36332206 0.36332206] [0.63667794 0.86332206 0.63667794] [0.63667794 0.63667794 0.86332206] [0.13667794 0.86332206 0.13667794] [0.11332206 0.11332206 0.38667794] [0.61332206 0.38667794 0.61332206] [0.88667794 0.38667794 0.88667794] [0.38667794 0.61332206 0.61332206] [0.36332206 0.86332206 0.36332206] [0.86332206 0.13667794 0.13667794] [0.86332206 0.63667794 0.63667794] [0.38667794 0.11332206 0.11332206] [0.88667794 0.88667794 0.38667794] [0.36332206 0.36332206 0.86332206]] cellpar = Cell([[8.021175985538191, -6.238592687025838e-32, 3.343284636998638e-32], [8.729977214650263e-33, 8.021175985538191, 1.3338929787828235e-18], [3.517632072643461e-32, 1.3338929787828326e-18, 8.021175985538191]]) forces = [[ 1.31824836e-31 -7.90949019e-31 5.27299346e-31] [-1.45007320e-30 -2.04328496e-30 -3.39791007e-49] [ 7.90949019e-31 -5.27299346e-31 2.63649673e-31] [-1.45007320e-30 3.95474509e-31 1.31824836e-31] [-7.90949019e-31 -2.63649673e-31 2.63649673e-31] [ 8.56861437e-31 7.90949019e-31 -2.37284706e-30] [ 7.25036600e-31 2.37284706e-30 3.29562091e-31] [ 1.84554771e-30 1.84554771e-30 -1.31824836e-30] [ 2.47171568e-31 1.64781046e-31 -1.05459869e-30] [-2.05976307e-32 -3.72674008e-49 -2.24102222e-30] [-1.48302941e-30 -7.90949019e-31 -1.31824836e-31] [-1.78384133e-63 6.19576731e-30 -1.94441634e-30] [ 1.45007320e-30 -1.05459869e-30 -1.97737255e-31] [-7.25036600e-31 -1.58189804e-30 1.05459869e-30] [-2.63649673e-31 -4.48204444e-30 -2.63649673e-31] [-6.92080391e-31 -5.27299346e-31 -7.90949019e-31] [-1.60558531e-30 5.27299346e-31 1.84554771e-30] [-2.14215359e-30 -1.02988153e-30 1.77963529e-30] [-6.59124182e-31 1.05459869e-30 1.58189804e-30] [-1.51598562e-30 -3.78996405e-31 1.58189804e-30] [-9.41007121e-64 1.97737255e-31 -2.63649673e-31] [ 1.47685012e-30 -2.83423398e-30 -2.57058431e-30] [ 1.38416078e-30 -5.53664313e-30 -1.97737255e-31] [-2.63649673e-31 2.63649673e-31 -1.31824836e-30] [-4.89434592e-10 -4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 -4.89434592e-10 4.89434592e-10] [-4.89434592e-10 4.89434592e-10 4.89434592e-10] [-4.89434592e-10 -4.89434592e-10 4.89434592e-10] [ 4.89434592e-10 4.89434592e-10 4.89434592e-10] [-4.89434592e-10 4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 -4.89434592e-10 -4.89434592e-10] [-4.89434592e-10 -4.89434592e-10 4.89434592e-10] [-4.89434592e-10 4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 -4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 -4.89434592e-10 4.89434592e-10] [-4.89434592e-10 4.89434592e-10 4.89434592e-10] [-4.89434592e-10 -4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 -4.89434592e-10 4.89434592e-10] [-4.89434592e-10 -4.89434592e-10 4.89434592e-10] [ 4.89434592e-10 4.89434592e-10 4.89434592e-10] [-4.89434592e-10 4.89434592e-10 -4.89434592e-10] [-4.89434592e-10 -4.89434592e-10 4.89434592e-10] [-4.89434592e-10 4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 -4.89434592e-10 4.89434592e-10] [-4.89434592e-10 -4.89434592e-10 -4.89434592e-10] [-4.89434592e-10 4.89434592e-10 4.89434592e-10] [ 4.89434592e-10 4.89434592e-10 4.89434592e-10] [ 4.89434592e-10 -4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 -4.89434592e-10 -4.89434592e-10] [-4.89434592e-10 4.89434592e-10 4.89434592e-10] [-4.89434592e-10 -4.89434592e-10 -4.89434592e-10] [ 4.89434592e-10 4.89434592e-10 4.89434592e-10]] stress = [-6.25949961e-11 -6.25949961e-11 -6.25949961e-11 -2.54779847e-26 4.32949908e-59 1.17949678e-61] energy per atom = -9.020334503819267 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0