element(s): ['Pd', 'Y'] AFLOW prototype label: A2B3_hR15_148_f_acf Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8061468', '1.8702782', '0.79345582', '0.15663151', '0.95805234', '0.59174719', '0.34528888', '0.60768857', '0.82544916'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Y', 'Y', 'Y'] representative atom coordinates = [[0.58782116 0.97706316 0.56881035] [0. 0. 0. ] [0. 0. 0.79345582] [0.75248001 0.76735971 0.59280887]] spacegroup = 148 cell = [[8.8061, 0, 0], [-4.40305, 7.6263063082661, 0], [0, 0, 16.4699]] ========================================= Step Time Energy fmax BFGS: 0 13:17:05 -726.501478 27.993595 BFGS: 1 13:17:05 -748.537669 25.303157 BFGS: 2 13:17:05 -757.460581 23.932096 BFGS: 3 13:17:05 -763.483142 22.926748 BFGS: 4 13:17:06 -768.248287 21.988589 BFGS: 5 13:17:06 -772.402414 21.059972 BFGS: 6 13:17:06 -776.100990 20.220252 BFGS: 7 13:17:07 -779.423765 19.384700 BFGS: 8 13:17:07 -782.476228 18.579218 BFGS: 9 13:17:07 -785.312333 17.796263 BFGS: 10 13:17:07 -787.963982 17.027614 BFGS: 11 13:17:07 -790.459879 16.282589 BFGS: 12 13:17:07 -792.810131 15.546364 BFGS: 13 13:17:07 -795.031443 14.832846 BFGS: 14 13:17:07 -797.127790 14.126863 BFGS: 15 13:17:07 -799.111935 13.445025 BFGS: 16 13:17:07 -800.983944 12.766279 BFGS: 17 13:17:07 -802.754506 12.111644 BFGS: 18 13:17:07 -804.421559 11.458411 BFGS: 19 13:17:07 -805.994943 10.830763 BFGS: 20 13:17:08 -807.472262 10.206157 BFGS: 21 13:17:08 -808.861166 9.602314 BFGS: 22 13:17:08 -810.160596 9.002553 BFGS: 23 13:17:08 -811.376343 8.420641 BFGS: 24 13:17:08 -812.508207 7.846685 BFGS: 25 13:17:08 -813.560635 7.291042 BFGS: 26 13:17:08 -814.533173 6.739166 BFGS: 27 13:17:08 -815.429767 6.198801 BFGS: 28 13:17:08 -816.251737 5.669276 BFGS: 29 13:17:09 -817.000861 5.149681 BFGS: 30 13:17:09 -817.678759 4.642423 BFGS: 31 13:17:09 -818.286707 4.143453 BFGS: 32 13:17:09 -818.826492 3.656572 BFGS: 33 13:17:10 -819.299499 3.177569 BFGS: 34 13:17:10 -819.707234 2.710020 BFGS: 35 13:17:10 -820.051256 2.252987 BFGS: 36 13:17:10 -820.332968 1.806340 BFGS: 37 13:17:11 -820.553496 1.365399 BFGS: 38 13:17:11 -820.714010 0.933321 BFGS: 39 13:17:12 -820.815674 0.512773 BFGS: 40 13:17:13 -820.859662 0.119987 BFGS: 41 13:17:13 -820.861738 0.036834 BFGS: 42 13:17:13 -820.861767 0.032906 BFGS: 43 13:17:13 -820.861857 0.018884 BFGS: 44 13:17:13 -820.861884 0.014088 BFGS: 45 13:17:14 -820.861921 0.007783 BFGS: 46 13:17:14 -820.861932 0.004122 BFGS: 47 13:17:14 -820.861934 0.001631 BFGS: 48 13:17:15 -820.861935 0.001018 BFGS: 49 13:17:15 -820.861935 0.000407 BFGS: 50 13:17:16 -820.861935 0.000112 BFGS: 51 13:17:16 -820.861935 0.000029 BFGS: 52 13:17:16 -820.861935 0.000006 BFGS: 53 13:17:17 -820.861935 0.000001 BFGS: 54 13:17:17 -820.861935 0.000000 BFGS: 55 13:17:18 -820.861935 0.000000 BFGS: 56 13:17:18 -820.861935 0.000000 Minimization converged after 56 steps. Maximum force component: 4.296200368458647e-09 eV/Angstrom Maximum stress component: 4.796759388018447e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y'] basis = [[5.72407108e-01 9.65650852e-01 5.61976954e-01] [3.43491479e-02 6.06756256e-01 5.61976954e-01] [3.93243744e-01 4.27592892e-01 5.61976954e-01] [2.39073775e-01 2.98984185e-01 8.95310287e-01] [7.01015815e-01 9.40089589e-01 8.95310287e-01] [5.99104106e-02 7.60926225e-01 8.95310287e-01] [9.05740442e-01 6.32317519e-01 2.28643621e-01] [3.67682481e-01 2.73422923e-01 2.28643621e-01] [7.26577077e-01 9.42595585e-02 2.28643621e-01] [4.27592892e-01 3.43491479e-02 4.38023046e-01] [9.65650852e-01 3.93243744e-01 4.38023046e-01] [6.06756256e-01 5.72407108e-01 4.38023046e-01] [9.42595585e-02 3.67682481e-01 7.71356379e-01] [6.32317519e-01 7.26577077e-01 7.71356379e-01] [2.73422923e-01 9.05740442e-01 7.71356379e-01] [7.60926225e-01 7.01015815e-01 1.04689713e-01] [2.98984185e-01 5.99104106e-02 1.04689713e-01] [9.40089589e-01 2.39073775e-01 1.04689713e-01] [1.00000000e+00 5.82312317e-17 1.61782115e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 7.79740362e-01] [6.66666667e-01 3.33333333e-01 1.13073696e-01] [3.33333333e-01 6.66666667e-01 4.46407029e-01] [1.00000000e+00 9.24078194e-17 2.20259638e-01] [6.66666667e-01 3.33333333e-01 5.53592971e-01] [3.33333333e-01 6.66666667e-01 8.86926304e-01] [7.63713632e-01 7.69232587e-01 5.94364378e-01] [2.30767413e-01 9.94481045e-01 5.94364378e-01] [5.51895477e-03 2.36286368e-01 5.94364378e-01] [4.30380299e-01 1.02565920e-01 9.27697711e-01] [8.97434080e-01 3.27814379e-01 9.27697711e-01] [6.72185621e-01 5.69619701e-01 9.27697711e-01] [9.70469656e-02 4.35899254e-01 2.61031044e-01] [5.64100746e-01 6.61147712e-01 2.61031044e-01] [3.38852288e-01 9.02953034e-01 2.61031044e-01] [2.36286368e-01 2.30767413e-01 4.05635622e-01] [7.69232587e-01 5.51895477e-03 4.05635622e-01] [9.94481045e-01 7.63713632e-01 4.05635622e-01] [9.02953034e-01 5.64100746e-01 7.38968956e-01] [4.35899254e-01 3.38852288e-01 7.38968956e-01] [6.61147712e-01 9.70469656e-02 7.38968956e-01] [5.69619701e-01 8.97434080e-01 7.23022890e-02] [1.02565920e-01 6.72185621e-01 7.23022890e-02] [3.27814379e-01 4.30380299e-01 7.23022890e-02]] cellpar = Cell([[9.1994006362556, -1.7467027384771942e-14, 1.7302763395192663e-17], [-4.599700318127784, 7.966914650588085, 1.6427497195632124e-17], [3.2502697302444256e-17, 9.823556494508229e-16, 16.803561451795233]]) forces = [[-1.50924972e-09 -3.73810236e-09 1.28997958e-09] [ 3.99191646e-09 5.62002584e-10 1.28997958e-09] [-2.48266675e-09 3.17609977e-09 1.28997958e-09] [-1.50924972e-09 -3.73810236e-09 1.28997958e-09] [ 3.99191646e-09 5.62002584e-10 1.28997958e-09] [-2.48266675e-09 3.17609977e-09 1.28997958e-09] [-1.50924972e-09 -3.73810236e-09 1.28997958e-09] [ 3.99191646e-09 5.62002584e-10 1.28997958e-09] [-2.48266675e-09 3.17609977e-09 1.28997958e-09] [ 1.50924972e-09 3.73810236e-09 -1.28997958e-09] [-3.99191646e-09 -5.62002584e-10 -1.28997958e-09] [ 2.48266675e-09 -3.17609977e-09 -1.28997958e-09] [ 1.50924972e-09 3.73810236e-09 -1.28997958e-09] [-3.99191646e-09 -5.62002584e-10 -1.28997958e-09] [ 2.48266675e-09 -3.17609977e-09 -1.28997958e-09] [ 1.50924972e-09 3.73810236e-09 -1.28997958e-09] [-3.99191646e-09 -5.62002584e-10 -1.28997958e-09] [ 2.48266675e-09 -3.17609977e-09 -1.28997958e-09] [ 2.27912064e-47 6.88837304e-46 1.17828202e-29] [ 3.41868096e-47 1.03325596e-45 1.76742303e-29] [ 2.27912064e-47 6.88837304e-46 1.17828202e-29] [ 4.45197319e-27 1.34632935e-25 2.30287513e-09] [ 4.43665276e-27 1.34642711e-25 2.30287513e-09] [ 4.45842390e-27 1.34632935e-25 2.30287513e-09] [-4.45519855e-27 -1.34634332e-25 -2.30287513e-09] [-4.44955418e-27 -1.34637125e-25 -2.30287513e-09] [-4.44592565e-27 -1.34632237e-25 -2.30287513e-09] [-8.31861115e-10 9.70572760e-11 -4.29620037e-09] [ 3.31876491e-10 -7.68941496e-10 -4.29620037e-09] [ 4.99984624e-10 6.71884220e-10 -4.29620037e-09] [-8.31861115e-10 9.70572760e-11 -4.29620037e-09] [ 3.31876491e-10 -7.68941496e-10 -4.29620037e-09] [ 4.99984624e-10 6.71884220e-10 -4.29620037e-09] [-8.31861115e-10 9.70572760e-11 -4.29620037e-09] [ 3.31876491e-10 -7.68941496e-10 -4.29620037e-09] [ 4.99984624e-10 6.71884220e-10 -4.29620037e-09] [ 8.31861115e-10 -9.70572760e-11 4.29620037e-09] [-3.31876491e-10 7.68941496e-10 4.29620037e-09] [-4.99984624e-10 -6.71884220e-10 4.29620037e-09] [ 8.31861115e-10 -9.70572760e-11 4.29620037e-09] [-3.31876491e-10 7.68941496e-10 4.29620037e-09] [-4.99984624e-10 -6.71884220e-10 4.29620037e-09] [ 8.31861115e-10 -9.70572760e-11 4.29620037e-09] [-3.31876491e-10 7.68941496e-10 4.29620037e-09] [-4.99984624e-10 -6.71884220e-10 4.29620037e-09]] stress = [ 2.55031016e-11 2.55031016e-11 -4.79675939e-11 -1.35036562e-26 -4.17274304e-27 1.50768407e-26] energy per atom = -18.24137633955317 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0