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 11:29:31 -262.007723 0.930251 BFGS: 1 11:29:31 -262.372955 0.787389 BFGS: 2 11:29:31 -263.216485 0.272218 BFGS: 3 11:29:31 -263.336234 0.022169 BFGS: 4 11:29:31 -263.336511 0.023702 BFGS: 5 11:29:31 -263.336537 0.023672 BFGS: 6 11:29:31 -263.336960 0.021759 BFGS: 7 11:29:32 -263.337497 0.017513 BFGS: 8 11:29:32 -263.338289 0.014833 BFGS: 9 11:29:32 -263.338719 0.007965 BFGS: 10 11:29:32 -263.338818 0.001628 BFGS: 11 11:29:32 -263.338825 0.000162 BFGS: 12 11:29:32 -263.338825 0.000012 BFGS: 13 11:29:32 -263.338825 0.000001 BFGS: 14 11:29:32 -263.338825 0.000000 BFGS: 15 11:29:32 -263.338825 0.000000 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 11:29:41 -256.796743 1.162135 BFGS: 1 11:29:41 -257.375428 1.157920 BFGS: 2 11:29:41 -258.244727 1.158211 BFGS: 3 11:29:41 -258.499786 1.161335 BFGS: 4 11:29:41 -258.598532 1.153971 BFGS: 5 11:29:41 -258.718002 1.138936 BFGS: 6 11:29:42 -258.844162 1.121047 BFGS: 7 11:29:42 -258.976053 1.101575 BFGS: 8 11:29:42 -259.111991 1.081111 BFGS: 9 11:29:42 -259.250601 1.059978 BFGS: 10 11:29:42 -259.390797 1.038375 BFGS: 11 11:29:42 -259.531696 1.016438 BFGS: 12 11:29:42 -259.672562 0.994270 BFGS: 13 11:29:42 -259.812781 0.971946 BFGS: 14 11:29:42 -259.951834 0.949527 BFGS: 15 11:29:42 -260.089289 0.927062 BFGS: 16 11:29:42 -260.224791 0.904590 BFGS: 17 11:29:42 -260.358048 0.882142 BFGS: 18 11:29:42 -260.488825 0.859744 BFGS: 19 11:29:42 -260.616936 0.837416 BFGS: 20 11:29:42 -260.742233 0.815174 BFGS: 21 11:29:42 -260.864602 0.793032 BFGS: 22 11:29:42 -260.983956 0.770999 BFGS: 23 11:29:43 -261.100228 0.749084 BFGS: 24 11:29:43 -261.213372 0.727294 BFGS: 25 11:29:43 -261.323355 0.705632 BFGS: 26 11:29:43 -261.430155 0.684104 BFGS: 27 11:29:43 -261.533759 0.662711 BFGS: 28 11:29:43 -261.634163 0.641456 BFGS: 29 11:29:43 -261.731367 0.620341 BFGS: 30 11:29:43 -261.825376 0.599367 BFGS: 31 11:29:43 -261.916198 0.578534 BFGS: 32 11:29:43 -262.003902 0.559224 BFGS: 33 11:29:43 -262.088682 0.541159 BFGS: 34 11:29:43 -262.170520 0.523114 BFGS: 35 11:29:43 -262.249463 0.505083 BFGS: 36 11:29:43 -262.325546 0.487065 BFGS: 37 11:29:43 -262.398796 0.469056 BFGS: 38 11:29:43 -262.469235 0.451056 BFGS: 39 11:29:43 -262.536880 0.433064 BFGS: 40 11:29:44 -262.601745 0.415079 BFGS: 41 11:29:44 -262.663839 0.397101 BFGS: 42 11:29:44 -262.723172 0.379132 BFGS: 43 11:29:45 -262.779750 0.361170 BFGS: 44 11:29:45 -262.833579 0.343218 BFGS: 45 11:29:45 -262.884664 0.325276 BFGS: 46 11:29:45 -262.933008 0.307346 BFGS: 47 11:29:46 -262.978616 0.289429 BFGS: 48 11:29:46 -263.021489 0.271527 BFGS: 49 11:29:46 -263.061632 0.253641 BFGS: 50 11:29:46 -263.099047 0.235773 BFGS: 51 11:29:46 -263.133737 0.217925 BFGS: 52 11:29:47 -263.165704 0.200098 BFGS: 53 11:29:47 -263.194953 0.182295 BFGS: 54 11:29:47 -263.221485 0.164518 BFGS: 55 11:29:48 -263.245304 0.146767 BFGS: 56 11:29:48 -263.266415 0.129047 BFGS: 57 11:29:48 -263.284819 0.111357 BFGS: 58 11:29:48 -263.300522 0.093701 BFGS: 59 11:29:49 -263.313528 0.076081 BFGS: 60 11:29:49 -263.323841 0.058497 BFGS: 61 11:29:49 -263.331465 0.040953 BFGS: 62 11:29:49 -263.336405 0.023448 BFGS: 63 11:29:50 -263.338666 0.005983 BFGS: 64 11:29:50 -263.338825 0.000341 BFGS: 65 11:29:50 -263.338825 0.000278 BFGS: 66 11:29:50 -263.338825 0.000006 BFGS: 67 11:29:51 -263.338825 0.000001 BFGS: 68 11:29:51 -263.338825 0.000000 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