element(s): ['Al', 'Cu'] AFLOW prototype label: A4B9_cP52_215_ei_3efgi Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7121', '0.12027485', '0.8306729', '0.32467611', '0.60540785', '0.35587781', '0.85443377', '0.80973715', '0.53486432', '0.3160954', '0.030944113'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0.12027485 0.12027485 0.12027485] [0.80973715 0.80973715 0.53486432] [0.8306729 0.8306729 0.8306729 ] [0.32467611 0.32467611 0.32467611] [0.60540785 0.60540785 0.60540785] [0.35587781 0. 0. ] [0.85443377 0.5 0.5 ] [0.3160954 0.3160954 0.03094411]] spacegroup = 215 cell = [[8.7121, 0, 0], [0, 8.7121, 0], [0, 0, 8.7121]] ========================================= Step Time Energy fmax BFGS: 0 15:38:17 -867.382233 9.347743 BFGS: 1 15:38:17 -870.431040 9.282090 BFGS: 2 15:38:17 -872.397605 9.126475 BFGS: 3 15:38:17 -874.129168 8.935029 BFGS: 4 15:38:18 -875.794817 8.732261 BFGS: 5 15:38:18 -877.426598 8.523843 BFGS: 6 15:38:18 -879.038170 8.307050 BFGS: 7 15:38:18 -880.633932 8.090635 BFGS: 8 15:38:18 -882.198782 7.857423 BFGS: 9 15:38:18 -883.717401 7.617510 BFGS: 10 15:38:18 -885.161552 7.363745 BFGS: 11 15:38:19 -886.509533 7.106045 BFGS: 12 15:38:19 -887.755627 6.833854 BFGS: 13 15:38:19 -888.903410 6.555279 BFGS: 14 15:38:19 -889.969136 6.268654 BFGS: 15 15:38:19 -890.959765 5.975618 BFGS: 16 15:38:19 -891.886652 5.676001 BFGS: 17 15:38:19 -892.751802 5.368519 BFGS: 18 15:38:20 -893.561376 5.054654 BFGS: 19 15:38:20 -894.314620 4.732675 BFGS: 20 15:38:20 -895.015025 4.407045 BFGS: 21 15:38:20 -895.660472 4.068208 BFGS: 22 15:38:20 -896.252921 3.723424 BFGS: 23 15:38:20 -896.789876 3.368900 BFGS: 24 15:38:20 -897.272630 3.009096 BFGS: 25 15:38:20 -897.698730 2.640709 BFGS: 26 15:38:20 -898.069438 2.270261 BFGS: 27 15:38:20 -898.381863 1.885066 BFGS: 28 15:38:20 -898.636680 1.494710 BFGS: 29 15:38:20 -898.830964 1.093495 BFGS: 30 15:38:20 -898.965023 0.687192 BFGS: 31 15:38:20 -899.036199 0.267635 BFGS: 32 15:38:20 -899.048112 0.363923 BFGS: 33 15:38:20 -899.049829 0.171813 BFGS: 34 15:38:20 -899.050303 0.085601 BFGS: 35 15:38:21 -899.050482 0.026315 BFGS: 36 15:38:21 -899.050569 0.030340 BFGS: 37 15:38:21 -899.050657 0.019540 BFGS: 38 15:38:21 -899.050677 0.009621 BFGS: 39 15:38:21 -899.050681 0.005557 BFGS: 40 15:38:21 -899.050685 0.002712 BFGS: 41 15:38:21 -899.050686 0.001274 BFGS: 42 15:38:21 -899.050686 0.000220 BFGS: 43 15:38:21 -899.050686 0.000096 BFGS: 44 15:38:21 -899.050686 0.000027 BFGS: 45 15:38:21 -899.050686 0.000005 BFGS: 46 15:38:21 -899.050686 0.000001 BFGS: 47 15:38:21 -899.050686 0.000001 BFGS: 48 15:38:22 -899.050686 0.000000 BFGS: 49 15:38:22 -899.050686 0.000000 BFGS: 50 15:38:22 -899.050686 0.000000 BFGS: 51 15:38:22 -899.050686 0.000000 Minimization converged after 51 steps. Maximum force component: 5.493806197195733e-09 eV/Angstrom Maximum stress component: 4.1436641772329984e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.02744854e-01 1.02744854e-01 1.02744854e-01] [8.97255146e-01 8.97255146e-01 1.02744854e-01] [8.97255146e-01 1.02744854e-01 8.97255146e-01] [1.02744854e-01 8.97255146e-01 8.97255146e-01] [8.15259470e-01 8.15259470e-01 5.30991411e-01] [1.84740530e-01 1.84740530e-01 5.30991411e-01] [1.84740530e-01 8.15259470e-01 4.69008589e-01] [8.15259470e-01 1.84740530e-01 4.69008589e-01] [5.30991411e-01 8.15259470e-01 8.15259470e-01] [5.30991411e-01 1.84740530e-01 1.84740530e-01] [4.69008589e-01 1.84740530e-01 8.15259470e-01] [4.69008589e-01 8.15259470e-01 1.84740530e-01] [8.15259470e-01 5.30991411e-01 8.15259470e-01] [1.84740530e-01 5.30991411e-01 1.84740530e-01] [8.15259470e-01 4.69008589e-01 1.84740530e-01] [1.84740530e-01 4.69008589e-01 8.15259470e-01] [8.26120617e-01 8.26120617e-01 8.26120617e-01] [1.73879383e-01 1.73879383e-01 8.26120617e-01] [1.73879383e-01 8.26120617e-01 1.73879383e-01] [8.26120617e-01 1.73879383e-01 1.73879383e-01] [3.28885564e-01 3.28885564e-01 3.28885564e-01] [6.71114436e-01 6.71114436e-01 3.28885564e-01] [6.71114436e-01 3.28885564e-01 6.71114436e-01] [3.28885564e-01 6.71114436e-01 6.71114436e-01] [6.16577787e-01 6.16577787e-01 6.16577787e-01] [3.83422213e-01 3.83422213e-01 6.16577787e-01] [3.83422213e-01 6.16577787e-01 3.83422213e-01] [6.16577787e-01 3.83422213e-01 3.83422213e-01] [3.53021580e-01 0.00000000e+00 4.84775752e-36] [6.46978420e-01 0.00000000e+00 2.35894485e-36] [4.10237293e-37 3.53021580e-01 3.42000252e-35] [0.00000000e+00 6.46978420e-01 5.70000420e-35] [1.16698468e-36 0.00000000e+00 3.53021580e-01] [0.00000000e+00 0.00000000e+00 6.46978420e-01] [8.55732377e-01 5.00000000e-01 5.00000000e-01] [1.44267623e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.55732377e-01 5.00000000e-01] [5.00000000e-01 1.44267623e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.55732377e-01] [5.00000000e-01 5.00000000e-01 1.44267623e-01] [3.10698840e-01 3.10698840e-01 3.47086606e-02] [6.89301160e-01 6.89301160e-01 3.47086606e-02] [6.89301160e-01 3.10698840e-01 9.65291339e-01] [3.10698840e-01 6.89301160e-01 9.65291339e-01] [3.47086606e-02 3.10698840e-01 3.10698840e-01] [3.47086606e-02 6.89301160e-01 6.89301160e-01] [9.65291339e-01 6.89301160e-01 3.10698840e-01] [9.65291339e-01 3.10698840e-01 6.89301160e-01] [3.10698840e-01 3.47086606e-02 3.10698840e-01] [6.89301160e-01 3.47086606e-02 6.89301160e-01] [3.10698840e-01 9.65291339e-01 6.89301160e-01] [6.89301160e-01 9.65291339e-01 3.10698840e-01]] cellpar = Cell([[8.447054939714283, 2.5569896392427657e-32, 2.9828420872461727e-34], [-5.649103120255936e-34, 8.447054939714283, 1.252808242217751e-18], [-2.1902120549882446e-33, 1.2528082422177732e-18, 8.447054939714283]]) forces = [[ 7.79467818e-11 7.79467818e-11 7.79467818e-11] [-7.79467818e-11 -7.79467818e-11 7.79467818e-11] [-7.79467818e-11 7.79467818e-11 -7.79467818e-11] [ 7.79467818e-11 -7.79467818e-11 -7.79467818e-11] [-8.21807380e-10 -8.21807380e-10 4.10130606e-09] [ 8.21807380e-10 8.21807380e-10 4.10130606e-09] [ 8.21807380e-10 -8.21807380e-10 -4.10130606e-09] [-8.21807380e-10 8.21807380e-10 -4.10130606e-09] [ 4.10130606e-09 -8.21807380e-10 -8.21807380e-10] [ 4.10130606e-09 8.21807380e-10 8.21807380e-10] [-4.10130606e-09 8.21807380e-10 -8.21807380e-10] [-4.10130606e-09 -8.21807380e-10 8.21807380e-10] [-8.21807380e-10 4.10130606e-09 -8.21807380e-10] [ 8.21807380e-10 4.10130606e-09 8.21807380e-10] [-8.21807380e-10 -4.10130606e-09 8.21807380e-10] [ 8.21807380e-10 -4.10130606e-09 -8.21807380e-10] [ 5.49380620e-09 5.49380620e-09 5.49380620e-09] [-5.49380620e-09 -5.49380620e-09 5.49380620e-09] [-5.49380620e-09 5.49380620e-09 -5.49380620e-09] [ 5.49380620e-09 -5.49380620e-09 -5.49380620e-09] [ 8.11531879e-10 8.11531879e-10 8.11531879e-10] [-8.11531879e-10 -8.11531879e-10 8.11531879e-10] [-8.11531879e-10 8.11531879e-10 -8.11531879e-10] [ 8.11531879e-10 -8.11531879e-10 -8.11531879e-10] [ 2.23392551e-09 2.23392551e-09 2.23392551e-09] [-2.23392551e-09 -2.23392551e-09 2.23392551e-09] [-2.23392551e-09 2.23392551e-09 -2.23392551e-09] [ 2.23392551e-09 -2.23392551e-09 -2.23392551e-09] [-1.78161596e-09 -5.39309093e-42 -6.29128033e-44] [ 1.78161596e-09 5.55295951e-31 6.29128856e-44] [ 1.19148417e-43 -1.78161596e-09 -2.64236846e-28] [-1.19148417e-43 1.78161596e-09 2.64236846e-28] [ 4.61949966e-43 -2.64236846e-28 -1.78161596e-09] [ 5.55295951e-31 2.64236846e-28 1.78161596e-09] [-4.66803662e-10 2.22118380e-30 -1.64835412e-44] [ 4.66803662e-10 5.55295951e-31 -1.11059190e-30] [ 3.12182416e-44 -4.66803662e-10 -6.70118778e-29] [-1.11059190e-30 4.66803662e-10 7.03436535e-29] [ 2.22118380e-30 -6.93718856e-29 -4.66803662e-10] [-1.21036150e-43 6.81224697e-29 4.66803662e-10] [-3.25521344e-09 -3.25521344e-09 -1.14703994e-09] [ 3.25521344e-09 3.25521344e-09 -1.14703994e-09] [ 3.25521344e-09 -3.25521344e-09 1.14703994e-09] [-3.25521344e-09 3.25521344e-09 1.14703994e-09] [-1.14703994e-09 -3.25521344e-09 -3.25521344e-09] [-1.14703994e-09 3.25521344e-09 3.25521344e-09] [ 1.14703994e-09 3.25521344e-09 -3.25521344e-09] [ 1.14703994e-09 -3.25521344e-09 3.25521344e-09] [-3.25521344e-09 -1.14703994e-09 -3.25521344e-09] [ 3.25521344e-09 -1.14703994e-09 3.25521344e-09] [-3.25521344e-09 1.14703994e-09 3.25521344e-09] [ 3.25521344e-09 1.14703994e-09 -3.25521344e-09]] stress = [-4.14366418e-12 -4.14366418e-12 -4.14366418e-12 -4.13514627e-29 -7.37052692e-33 9.38986680e-50] energy per atom = -17.28943626879551 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0