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: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== 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 16:07:11 -262.007723 0.9303 BFGS: 1 16:07:13 -262.372955 0.7874 BFGS: 2 16:07:13 -263.216485 0.2722 BFGS: 3 16:07:14 -263.336234 0.0222 BFGS: 4 16:07:15 -263.336511 0.0237 BFGS: 5 16:07:15 -263.336537 0.0237 BFGS: 6 16:07:16 -263.336960 0.0218 BFGS: 7 16:07:16 -263.337497 0.0175 BFGS: 8 16:07:16 -263.338289 0.0148 BFGS: 9 16:07:17 -263.338719 0.0080 BFGS: 10 16:07:18 -263.338818 0.0016 BFGS: 11 16:07:19 -263.338825 0.0002 BFGS: 12 16:07:20 -263.338825 0.0000 BFGS: 13 16:07:21 -263.338825 0.0000 BFGS: 14 16:07:26 -263.338825 0.0000 BFGS: 15 16:07:26 -263.338825 0.0000 Minimization converged after 15 steps. Maximum force component: 2.1089792815800237e-11 eV/Angstrom Maximum stress component: 6.11989189572171e-12 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 0.00000000e+00 3.53799085e-33] [0.00000000e+00 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] [8.63158771e-01 8.63158771e-01 8.63158771e-01] [1.36841229e-01 6.36841229e-01 3.63158771e-01] [6.36841229e-01 3.63158771e-01 1.36841229e-01] [3.63158771e-01 1.36841229e-01 6.36841229e-01] [6.13158771e-01 1.13158771e-01 8.86841229e-01] [3.86841229e-01 3.86841229e-01 3.86841229e-01] [1.13158771e-01 8.86841229e-01 6.13158771e-01] [8.86841229e-01 6.13158771e-01 1.13158771e-01] [1.13158771e-01 6.13158771e-01 8.86841229e-01] [6.13158771e-01 8.86841229e-01 1.13158771e-01] [8.86841229e-01 1.13158771e-01 6.13158771e-01] [6.36841229e-01 1.36841229e-01 3.63158771e-01] [1.36841229e-01 3.63158771e-01 6.36841229e-01] [3.63158771e-01 6.36841229e-01 1.36841229e-01] [8.63158771e-01 3.63158771e-01 3.63158771e-01] [1.36841229e-01 1.36841229e-01 8.63158771e-01] [6.36841229e-01 8.63158771e-01 6.36841229e-01] [6.13158771e-01 6.13158771e-01 3.86841229e-01] [3.86841229e-01 8.86841229e-01 8.86841229e-01] [1.13158771e-01 3.86841229e-01 1.13158771e-01] [1.13158771e-01 1.13158771e-01 3.86841229e-01] [6.13158771e-01 3.86841229e-01 6.13158771e-01] [6.36841229e-01 6.36841229e-01 8.63158771e-01] [1.36841229e-01 8.63158771e-01 1.36841229e-01] [3.63158771e-01 8.63158771e-01 3.63158771e-01] [8.63158771e-01 1.36841229e-01 1.36841229e-01] [8.86841229e-01 3.86841229e-01 8.86841229e-01] [3.86841229e-01 6.13158771e-01 6.13158771e-01] [3.86841229e-01 1.13158771e-01 1.13158771e-01] [8.63158771e-01 6.36841229e-01 6.36841229e-01] [3.63158771e-01 3.63158771e-01 8.63158771e-01] [8.86841229e-01 8.86841229e-01 3.86841229e-01]] cellpar = Cell([[8.575004332276528, -1.9026327498071822e-33, -3.844259549542802e-34], [5.857708882082996e-32, 8.575004332276528, 6.051156404726431e-20], [6.243765518545235e-35, 6.051156404726372e-20, 8.575004332276528]]) forces = [[ 1.54138671e-32 -3.08277342e-32 -4.40396203e-32] [-8.58772596e-32 6.16554684e-32 -5.50495254e-32] [ 2.64237722e-32 7.92713166e-32 -2.20198102e-32] [-4.40396203e-32 -1.38002279e-31 9.16574598e-32] [ 6.08297256e-32 1.24411927e-31 -6.38574495e-32] [ 6.38574495e-32 8.25742881e-32 1.33770347e-31] [ 8.69782501e-32 1.65148576e-32 1.15604003e-31] [ 3.30297152e-32 -1.32118861e-32 7.65188403e-32] [-1.05695089e-31 -8.36752786e-32 -8.80792406e-32] [-9.90891457e-32 3.76401130e-32 5.28475444e-32] [ 4.40396203e-32 8.80792406e-33 -2.11390177e-31] [ 1.10099051e-32 -1.76158481e-31 1.89370367e-31] [-1.67350557e-31 -1.58542633e-31 1.23310937e-31] [ 1.77259472e-31 -7.92713166e-32 2.97267437e-32] [ 1.32118861e-32 2.73045646e-31 3.52316962e-32] [-7.04633925e-32 6.16554684e-32 -4.40396203e-32] [ 3.08277342e-32 1.23310937e-31 -1.03493108e-31] [ 1.58542633e-31 -3.96356583e-32 -6.64723019e-32] [ 8.80792406e-32 -1.21108956e-31 3.52316962e-32] [-4.40396203e-33 -1.08722813e-32 -2.73045646e-31] [-6.16554684e-32 1.14503013e-31 1.76158481e-32] [-5.28475444e-32 -1.58542633e-31 3.52316962e-32] [-1.76158481e-32 1.93774329e-31 6.60594305e-32] [-6.16554684e-32 -4.40396203e-32 -2.20198102e-32] [-2.10897928e-11 -2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 -2.10897928e-11 2.10897928e-11] [-2.10897928e-11 2.10897928e-11 2.10897928e-11] [-2.10897928e-11 -2.10897928e-11 2.10897928e-11] [ 2.10897928e-11 2.10897928e-11 2.10897928e-11] [-2.10897928e-11 2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 -2.10897928e-11 -2.10897928e-11] [-2.10897928e-11 -2.10897928e-11 2.10897928e-11] [-2.10897928e-11 2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 -2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 -2.10897928e-11 2.10897928e-11] [-2.10897928e-11 2.10897928e-11 2.10897928e-11] [-2.10897928e-11 -2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 -2.10897928e-11 2.10897928e-11] [-2.10897928e-11 -2.10897928e-11 2.10897928e-11] [ 2.10897928e-11 2.10897928e-11 2.10897928e-11] [-2.10897928e-11 2.10897928e-11 -2.10897928e-11] [-2.10897928e-11 -2.10897928e-11 2.10897928e-11] [-2.10897928e-11 2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 -2.10897928e-11 2.10897928e-11] [-2.10897928e-11 -2.10897928e-11 -2.10897928e-11] [-2.10897928e-11 2.10897928e-11 2.10897928e-11] [ 2.10897928e-11 2.10897928e-11 2.10897928e-11] [ 2.10897928e-11 -2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 -2.10897928e-11 -2.10897928e-11] [-2.10897928e-11 2.10897928e-11 2.10897928e-11] [-2.10897928e-11 -2.10897928e-11 -2.10897928e-11] [ 2.10897928e-11 2.10897928e-11 2.10897928e-11]] stress = [-6.11989190e-12 -6.11989190e-12 -6.11989190e-12 -2.61355525e-29 -1.39691673e-35 -5.94822584e-53] energy per atom = -4.702479014171812 =============================================== ==== 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 16:08:02 -256.796743 1.1621 BFGS: 1 16:08:03 -257.375428 1.1579 BFGS: 2 16:08:03 -258.244727 1.1582 BFGS: 3 16:08:05 -258.499786 1.1613 BFGS: 4 16:08:05 -258.598532 1.1540 BFGS: 5 16:08:06 -258.718002 1.1389 BFGS: 6 16:08:07 -258.844162 1.1210 BFGS: 7 16:08:07 -258.976053 1.1016 BFGS: 8 16:08:08 -259.111991 1.0811 BFGS: 9 16:08:08 -259.250601 1.0600 BFGS: 10 16:08:08 -259.390797 1.0384 BFGS: 11 16:08:09 -259.531696 1.0164 BFGS: 12 16:08:09 -259.672562 0.9943 BFGS: 13 16:08:10 -259.812781 0.9719 BFGS: 14 16:08:10 -259.951834 0.9495 BFGS: 15 16:08:11 -260.089289 0.9271 BFGS: 16 16:08:11 -260.224791 0.9046 BFGS: 17 16:08:11 -260.358048 0.8821 BFGS: 18 16:08:12 -260.488825 0.8597 BFGS: 19 16:08:12 -260.616936 0.8374 BFGS: 20 16:08:13 -260.742233 0.8152 BFGS: 21 16:08:13 -260.864602 0.7930 BFGS: 22 16:08:14 -260.983956 0.7710 BFGS: 23 16:08:14 -261.100228 0.7491 BFGS: 24 16:08:15 -261.213372 0.7273 BFGS: 25 16:08:16 -261.323355 0.7056 BFGS: 26 16:08:16 -261.430155 0.6841 BFGS: 27 16:08:17 -261.533759 0.6627 BFGS: 28 16:08:18 -261.634163 0.6415 BFGS: 29 16:08:19 -261.731367 0.6203 BFGS: 30 16:08:19 -261.825376 0.5994 BFGS: 31 16:08:20 -261.916198 0.5785 BFGS: 32 16:08:20 -262.003902 0.5592 BFGS: 33 16:08:21 -262.088682 0.5412 BFGS: 34 16:08:22 -262.170520 0.5231 BFGS: 35 16:08:22 -262.249463 0.5051 BFGS: 36 16:08:23 -262.325546 0.4871 BFGS: 37 16:08:24 -262.398796 0.4691 BFGS: 38 16:08:24 -262.469235 0.4511 BFGS: 39 16:08:24 -262.536880 0.4331 BFGS: 40 16:08:25 -262.601745 0.4151 BFGS: 41 16:08:26 -262.663839 0.3971 BFGS: 42 16:08:26 -262.723172 0.3791 BFGS: 43 16:08:26 -262.779750 0.3612 BFGS: 44 16:08:27 -262.833579 0.3432 BFGS: 45 16:08:27 -262.884664 0.3253 BFGS: 46 16:08:28 -262.933008 0.3073 BFGS: 47 16:08:29 -262.978616 0.2894 BFGS: 48 16:08:29 -263.021489 0.2715 BFGS: 49 16:08:30 -263.061632 0.2536 BFGS: 50 16:08:30 -263.099047 0.2358 BFGS: 51 16:08:31 -263.133737 0.2179 BFGS: 52 16:08:31 -263.165704 0.2001 BFGS: 53 16:08:32 -263.194953 0.1823 BFGS: 54 16:08:32 -263.221485 0.1645 BFGS: 55 16:08:33 -263.245304 0.1468 BFGS: 56 16:08:33 -263.266415 0.1290 BFGS: 57 16:08:34 -263.284819 0.1114 BFGS: 58 16:08:34 -263.300522 0.0937 BFGS: 59 16:08:34 -263.313528 0.0761 BFGS: 60 16:08:34 -263.323841 0.0585 BFGS: 61 16:08:34 -263.331465 0.0410 BFGS: 62 16:08:34 -263.336405 0.0234 BFGS: 63 16:08:34 -263.338666 0.0060 BFGS: 64 16:08:35 -263.338825 0.0003 BFGS: 65 16:08:36 -263.338825 0.0003 BFGS: 66 16:08:36 -263.338825 0.0000 BFGS: 67 16:08:37 -263.338825 0.0000 BFGS: 68 16:08:37 -263.338825 0.0000 Minimization converged after 68 steps. Maximum force component: 1.6911327901684553e-09 eV/Angstrom Maximum stress component: 4.9983086482325644e-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 6.15939698e-33 6.94297553e-33] [7.13388815e-35 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.31228411e-33] [5.00000000e-01 2.15614206e-33 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] [3.86841229e-01 3.86841229e-01 3.86841229e-01] [6.13158771e-01 1.13158771e-01 8.86841229e-01] [1.13158771e-01 8.86841229e-01 6.13158771e-01] [8.86841229e-01 6.13158771e-01 1.13158771e-01] [1.36841229e-01 6.36841229e-01 3.63158771e-01] [8.63158771e-01 8.63158771e-01 8.63158771e-01] [6.36841229e-01 3.63158771e-01 1.36841229e-01] [3.63158771e-01 1.36841229e-01 6.36841229e-01] [6.36841229e-01 1.36841229e-01 3.63158771e-01] [1.36841229e-01 3.63158771e-01 6.36841229e-01] [3.63158771e-01 6.36841229e-01 1.36841229e-01] [1.13158771e-01 6.13158771e-01 8.86841229e-01] [6.13158771e-01 8.86841229e-01 1.13158771e-01] [8.86841229e-01 1.13158771e-01 6.13158771e-01] [3.86841229e-01 8.86841229e-01 8.86841229e-01] [6.13158771e-01 6.13158771e-01 3.86841229e-01] [1.13158771e-01 3.86841229e-01 1.13158771e-01] [1.36841229e-01 1.36841229e-01 8.63158771e-01] [8.63158771e-01 3.63158771e-01 3.63158771e-01] [6.36841229e-01 8.63158771e-01 6.36841229e-01] [6.36841229e-01 6.36841229e-01 8.63158771e-01] [1.36841229e-01 8.63158771e-01 1.36841229e-01] [1.13158771e-01 1.13158771e-01 3.86841229e-01] [6.13158771e-01 3.86841229e-01 6.13158771e-01] [8.86841229e-01 3.86841229e-01 8.86841229e-01] [3.86841229e-01 6.13158771e-01 6.13158771e-01] [3.63158771e-01 8.63158771e-01 3.63158771e-01] [8.63158771e-01 1.36841229e-01 1.36841229e-01] [8.63158771e-01 6.36841229e-01 6.36841229e-01] [3.86841229e-01 1.13158771e-01 1.13158771e-01] [8.86841229e-01 8.86841229e-01 3.86841229e-01] [3.63158771e-01 3.63158771e-01 8.63158771e-01]] cellpar = Cell([[8.575004332375544, -6.031778182766968e-32, 3.9517571451965606e-32], [1.1500576552839323e-32, 8.575004332375544, -3.333599623575547e-17], [-1.9431682341257748e-32, -3.333599623575547e-17, 8.575004332375544]]) forces = [[ 1.76158481e-32 3.17085266e-31 8.80792406e-32] [-2.46621874e-31 1.93774329e-31 1.40926785e-31] [-1.58542633e-31 -2.64237722e-31 1.02724469e-48] [-1.05695089e-31 -2.46621874e-31 -1.05695089e-31] [-7.04633925e-32 4.13972431e-31 1.84966405e-31] [ 8.80792406e-33 8.80792406e-33 -1.76158481e-32] [-1.40926785e-31 -1.73130757e-31 -9.68871647e-32] [ 8.80792406e-32 -1.10099051e-32 -2.46621874e-31] [ 7.04633925e-32 -5.28475444e-32 -1.05695089e-31] [ 4.49204127e-31 -2.02582253e-31 7.87554265e-49] [ 9.24832027e-32 -9.68871647e-32 -1.23310937e-31] [-8.80792406e-33 1.05695089e-31 -1.76158481e-32] [ 3.87548659e-31 -1.93774329e-31 5.28475444e-32] [ 5.28475444e-32 -2.20198102e-31 3.52316962e-32] [ 3.52316962e-32 -2.99469418e-31 -4.40396203e-33] [ 8.80792406e-32 -6.60594305e-32 -7.04633925e-32] [ 1.32118861e-31 4.40396203e-31 3.52316962e-32] [ 1.05695089e-31 -1.23310937e-31 -1.14503013e-31] [ 2.33409988e-31 4.05164507e-31 -1.05695089e-31] [ 7.04633925e-32 -3.42414898e-49 8.80792406e-32] [ 5.28475444e-32 -4.40396203e-32 -3.52316962e-32] [-1.76158481e-32 -1.23310937e-31 -4.84435823e-32] [-3.52316962e-32 -2.46621874e-31 9.68871647e-32] [ 7.92713166e-32 -6.60594305e-32 -8.80792406e-32] [ 1.69113279e-09 1.69113279e-09 1.69113279e-09] [-1.69113279e-09 -1.69113279e-09 1.69113279e-09] [-1.69113279e-09 1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 -1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 1.69113279e-09 -1.69113279e-09] [-1.69113279e-09 -1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 -1.69113279e-09 1.69113279e-09] [-1.69113279e-09 1.69113279e-09 1.69113279e-09] [ 1.69113279e-09 1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 -1.69113279e-09 1.69113279e-09] [-1.69113279e-09 1.69113279e-09 1.69113279e-09] [-1.69113279e-09 -1.69113279e-09 1.69113279e-09] [-1.69113279e-09 1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 -1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 1.69113279e-09 1.69113279e-09] [-1.69113279e-09 -1.69113279e-09 1.69113279e-09] [-1.69113279e-09 1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 1.69113279e-09 -1.69113279e-09] [-1.69113279e-09 -1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 -1.69113279e-09 1.69113279e-09] [ 1.69113279e-09 1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 -1.69113279e-09 1.69113279e-09] [-1.69113279e-09 -1.69113279e-09 1.69113279e-09] [-1.69113279e-09 1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 1.69113279e-09 1.69113279e-09] [ 1.69113279e-09 -1.69113279e-09 -1.69113279e-09] [-1.69113279e-09 -1.69113279e-09 -1.69113279e-09] [-1.69113279e-09 1.69113279e-09 1.69113279e-09] [-1.69113279e-09 1.69113279e-09 1.69113279e-09] [ 1.69113279e-09 -1.69113279e-09 -1.69113279e-09] [ 1.69113279e-09 1.69113279e-09 1.69113279e-09] [-1.69113279e-09 -1.69113279e-09 -1.69113279e-09]] stress = [4.99830865e-11 4.99830865e-11 4.99830865e-11 6.68962816e-27 5.58766690e-35 4.58886729e-51] energy per atom = -4.702479014171822 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0