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 10:18:19 -726.501478 27.9936 BFGS: 1 10:18:19 -748.537669 25.3032 BFGS: 2 10:18:19 -757.460581 23.9321 BFGS: 3 10:18:19 -763.483142 22.9267 BFGS: 4 10:18:19 -768.248287 21.9886 BFGS: 5 10:18:19 -772.402414 21.0600 BFGS: 6 10:18:19 -776.100990 20.2203 BFGS: 7 10:18:19 -779.423765 19.3847 BFGS: 8 10:18:19 -782.476228 18.5792 BFGS: 9 10:18:19 -785.312333 17.7963 BFGS: 10 10:18:19 -787.963982 17.0276 BFGS: 11 10:18:19 -790.459879 16.2826 BFGS: 12 10:18:19 -792.810131 15.5464 BFGS: 13 10:18:19 -795.031443 14.8328 BFGS: 14 10:18:19 -797.127790 14.1269 BFGS: 15 10:18:19 -799.111935 13.4450 BFGS: 16 10:18:19 -800.983944 12.7663 BFGS: 17 10:18:19 -802.754506 12.1116 BFGS: 18 10:18:19 -804.421559 11.4584 BFGS: 19 10:18:19 -805.994943 10.8308 BFGS: 20 10:18:19 -807.472262 10.2062 BFGS: 21 10:18:19 -808.861166 9.6023 BFGS: 22 10:18:19 -810.160596 9.0026 BFGS: 23 10:18:19 -811.376343 8.4206 BFGS: 24 10:18:19 -812.508207 7.8467 BFGS: 25 10:18:19 -813.560635 7.2910 BFGS: 26 10:18:19 -814.533173 6.7392 BFGS: 27 10:18:19 -815.429767 6.1988 BFGS: 28 10:18:19 -816.251737 5.6693 BFGS: 29 10:18:19 -817.000861 5.1497 BFGS: 30 10:18:19 -817.678759 4.6424 BFGS: 31 10:18:19 -818.286707 4.1435 BFGS: 32 10:18:19 -818.826492 3.6566 BFGS: 33 10:18:19 -819.299499 3.1776 BFGS: 34 10:18:19 -819.707234 2.7100 BFGS: 35 10:18:19 -820.051256 2.2530 BFGS: 36 10:18:19 -820.332968 1.8063 BFGS: 37 10:18:20 -820.553496 1.3654 BFGS: 38 10:18:20 -820.714010 0.9333 BFGS: 39 10:18:20 -820.815674 0.5128 BFGS: 40 10:18:20 -820.859662 0.1200 BFGS: 41 10:18:20 -820.861738 0.0368 BFGS: 42 10:18:20 -820.861767 0.0329 BFGS: 43 10:18:20 -820.861857 0.0189 BFGS: 44 10:18:20 -820.861884 0.0141 BFGS: 45 10:18:20 -820.861921 0.0078 BFGS: 46 10:18:20 -820.861932 0.0041 BFGS: 47 10:18:20 -820.861934 0.0016 BFGS: 48 10:18:20 -820.861935 0.0010 BFGS: 49 10:18:20 -820.861935 0.0004 BFGS: 50 10:18:20 -820.861935 0.0001 BFGS: 51 10:18:20 -820.861935 0.0000 BFGS: 52 10:18:20 -820.861935 0.0000 BFGS: 53 10:18:20 -820.861935 0.0000 BFGS: 54 10:18:21 -820.861935 0.0000 BFGS: 55 10:18:21 -820.861935 0.0000 BFGS: 56 10:18:21 -820.861935 0.0000 Minimization converged after 56 steps. Maximum force component: 4.296199977070698e-09 eV/Angstrom Maximum stress component: 4.796676307029053e-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([[9.199400636255598, -1.9729687818150293e-13, 1.730276339520307e-17], [-4.599700318127627, 7.966914650588178, 1.6427497195627163e-17], [3.2502697302444774e-17, 9.823556494508257e-16, 16.803561451795233]]) forces = [[-1.50922152e-09 -3.73810424e-09 1.28997220e-09] [ 3.99190399e-09 5.62027946e-10 1.28997220e-09] [-2.48268248e-09 3.17607629e-09 1.28997220e-09] [-1.50922152e-09 -3.73810424e-09 1.28997220e-09] [ 3.99190399e-09 5.62027946e-10 1.28997220e-09] [-2.48268248e-09 3.17607629e-09 1.28997220e-09] [-1.50922152e-09 -3.73810424e-09 1.28997220e-09] [ 3.99190399e-09 5.62027946e-10 1.28997220e-09] [-2.48268248e-09 3.17607629e-09 1.28997220e-09] [ 1.50922152e-09 3.73810424e-09 -1.28997220e-09] [-3.99190399e-09 -5.62027946e-10 -1.28997220e-09] [ 2.48268248e-09 -3.17607629e-09 -1.28997220e-09] [ 1.50922152e-09 3.73810424e-09 -1.28997220e-09] [-3.99190399e-09 -5.62027946e-10 -1.28997220e-09] [ 2.48268248e-09 -3.17607629e-09 -1.28997220e-09] [ 1.50922152e-09 3.73810424e-09 -1.28997220e-09] [-3.99190399e-09 -5.62027946e-10 -1.28997220e-09] [ 2.48268248e-09 -3.17607629e-09 -1.28997220e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.51188613e-44 -6.98309723e-31 -1.17828202e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.43840330e-27 1.34638498e-25 2.30294640e-09] [ 4.44485401e-27 1.34638498e-25 2.30294640e-09] [ 4.44485401e-27 1.34638498e-25 2.30294640e-09] [-4.44485401e-27 -1.34638498e-25 -2.30294640e-09] [-4.44566035e-27 -1.34637102e-25 -2.30294640e-09] [-4.43800013e-27 -1.34643387e-25 -2.30294640e-09] [-8.31903634e-10 9.70524449e-11 -4.29619998e-09] [ 3.31901934e-10 -7.68975903e-10 -4.29619998e-09] [ 5.00001700e-10 6.71923458e-10 -4.29619998e-09] [-8.31903634e-10 9.70524449e-11 -4.29619998e-09] [ 3.31901934e-10 -7.68975903e-10 -4.29619998e-09] [ 5.00001700e-10 6.71923458e-10 -4.29619998e-09] [-8.31903634e-10 9.70524449e-11 -4.29619998e-09] [ 3.31901934e-10 -7.68975903e-10 -4.29619998e-09] [ 5.00001700e-10 6.71923458e-10 -4.29619998e-09] [ 8.31903634e-10 -9.70524449e-11 4.29619998e-09] [-3.31901934e-10 7.68975903e-10 4.29619998e-09] [-5.00001700e-10 -6.71923458e-10 4.29619998e-09] [ 8.31903634e-10 -9.70524449e-11 4.29619998e-09] [-3.31901934e-10 7.68975903e-10 4.29619998e-09] [-5.00001700e-10 -6.71923458e-10 4.29619998e-09] [ 8.31903634e-10 -9.70524449e-11 4.29619998e-09] [-3.31901934e-10 7.68975903e-10 4.29619998e-09] [-5.00001700e-10 -6.71923458e-10 4.29619998e-09]] stress = [ 2.55041920e-11 2.55041920e-11 -4.79667631e-11 -1.35035066e-26 -4.17267373e-27 -1.42568122e-26] energy per atom = -18.241376339553177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0