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 15:43:14 -867.382233 9.347743 BFGS: 1 15:43:14 -870.431040 9.282090 BFGS: 2 15:43:14 -872.397605 9.126475 BFGS: 3 15:43:15 -874.129168 8.935029 BFGS: 4 15:43:15 -875.794817 8.732261 BFGS: 5 15:43:15 -877.426598 8.523843 BFGS: 6 15:43:15 -879.038170 8.307050 BFGS: 7 15:43:15 -880.633932 8.090635 BFGS: 8 15:43:15 -882.198782 7.857423 BFGS: 9 15:43:15 -883.717401 7.617510 BFGS: 10 15:43:15 -885.161552 7.363745 BFGS: 11 15:43:15 -886.509533 7.106045 BFGS: 12 15:43:15 -887.755627 6.833854 BFGS: 13 15:43:15 -888.903410 6.555279 BFGS: 14 15:43:15 -889.969136 6.268654 BFGS: 15 15:43:15 -890.959765 5.975618 BFGS: 16 15:43:16 -891.886652 5.676001 BFGS: 17 15:43:16 -892.751802 5.368519 BFGS: 18 15:43:16 -893.561376 5.054654 BFGS: 19 15:43:16 -894.314620 4.732675 BFGS: 20 15:43:16 -895.015025 4.407045 BFGS: 21 15:43:16 -895.660472 4.068208 BFGS: 22 15:43:16 -896.252921 3.723424 BFGS: 23 15:43:16 -896.789876 3.368900 BFGS: 24 15:43:16 -897.272630 3.009096 BFGS: 25 15:43:16 -897.698730 2.640709 BFGS: 26 15:43:16 -898.069438 2.270261 BFGS: 27 15:43:16 -898.381863 1.885066 BFGS: 28 15:43:16 -898.636680 1.494710 BFGS: 29 15:43:16 -898.830964 1.093495 BFGS: 30 15:43:17 -898.965023 0.687192 BFGS: 31 15:43:17 -899.036199 0.267635 BFGS: 32 15:43:17 -899.048112 0.363923 BFGS: 33 15:43:17 -899.049829 0.171813 BFGS: 34 15:43:17 -899.050303 0.085601 BFGS: 35 15:43:17 -899.050482 0.026315 BFGS: 36 15:43:17 -899.050569 0.030340 BFGS: 37 15:43:17 -899.050657 0.019540 BFGS: 38 15:43:17 -899.050677 0.009621 BFGS: 39 15:43:17 -899.050681 0.005557 BFGS: 40 15:43:17 -899.050685 0.002712 BFGS: 41 15:43:18 -899.050686 0.001274 BFGS: 42 15:43:18 -899.050686 0.000220 BFGS: 43 15:43:18 -899.050686 0.000096 BFGS: 44 15:43:18 -899.050686 0.000027 BFGS: 45 15:43:18 -899.050686 0.000005 BFGS: 46 15:43:18 -899.050686 0.000001 BFGS: 47 15:43:18 -899.050686 0.000001 BFGS: 48 15:43:18 -899.050686 0.000000 BFGS: 49 15:43:18 -899.050686 0.000000 BFGS: 50 15:43:18 -899.050686 0.000000 BFGS: 51 15:43:18 -899.050686 0.000000 Minimization converged after 51 steps. Maximum force component: 5.493809052255806e-09 eV/Angstrom Maximum stress component: 4.134840918180336e-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 0.00000000e+00] [6.46978420e-01 1.54932558e-36 0.00000000e+00] [0.00000000e+00 3.53021580e-01 0.00000000e+00] [0.00000000e+00 6.46978420e-01 2.28000168e-35] [0.00000000e+00 0.00000000e+00 3.53021580e-01] [1.56350349e-36 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([[8.447054939714285, 1.4988765956055764e-33, 2.3116308366498105e-33], [-1.6552511990342487e-32, 8.447054939714285, -9.207771279514683e-19], [-2.350018270935542e-33, -9.207771279514618e-19, 8.447054939714285]]) forces = [[ 7.77741047e-11 7.77741047e-11 7.77741047e-11] [-7.77741047e-11 -7.77741047e-11 7.77741047e-11] [-7.77741047e-11 7.77741047e-11 -7.77741047e-11] [ 7.77741047e-11 -7.77741047e-11 -7.77741047e-11] [-8.21746874e-10 -8.21746874e-10 4.10151037e-09] [ 8.21746874e-10 8.21746874e-10 4.10151037e-09] [ 8.21746874e-10 -8.21746874e-10 -4.10151037e-09] [-8.21746874e-10 8.21746874e-10 -4.10151037e-09] [ 4.10151037e-09 -8.21746874e-10 -8.21746874e-10] [ 4.10151037e-09 8.21746874e-10 8.21746874e-10] [-4.10151037e-09 8.21746874e-10 -8.21746874e-10] [-4.10151037e-09 -8.21746874e-10 8.21746874e-10] [-8.21746874e-10 4.10151037e-09 -8.21746874e-10] [ 8.21746874e-10 4.10151037e-09 8.21746874e-10] [-8.21746874e-10 -4.10151037e-09 8.21746874e-10] [ 8.21746874e-10 -4.10151037e-09 -8.21746874e-10] [ 5.49380905e-09 5.49380905e-09 5.49380905e-09] [-5.49380905e-09 -5.49380905e-09 5.49380905e-09] [-5.49380905e-09 5.49380905e-09 -5.49380905e-09] [ 5.49380905e-09 -5.49380905e-09 -5.49380905e-09] [ 8.11651202e-10 8.11651202e-10 8.11651202e-10] [-8.11651202e-10 -8.11651202e-10 8.11651202e-10] [-8.11651202e-10 8.11651202e-10 -8.11651202e-10] [ 8.11651202e-10 -8.11651202e-10 -8.11651202e-10] [ 2.23393078e-09 2.23393078e-09 2.23393078e-09] [-2.23393078e-09 -2.23393078e-09 2.23393078e-09] [-2.23393078e-09 2.23393078e-09 -2.23393078e-09] [ 2.23393078e-09 -2.23393078e-09 -2.23393078e-09] [-1.78159839e-09 -3.16133512e-43 1.11059190e-30] [ 1.78159839e-09 1.11059190e-30 1.11059190e-30] [ 1.11059190e-30 -1.78159839e-09 1.94204377e-28] [ 1.11059190e-30 1.78159839e-09 -1.93093785e-28] [ 4.95650708e-43 1.95314969e-28 -1.78159839e-09] [ 1.11059190e-30 -1.93093785e-28 1.78159839e-09] [-4.66840459e-10 -4.44236760e-30 2.22118380e-30] [ 4.66840459e-10 -1.11059190e-30 -1.11059190e-30] [ 4.44236760e-30 -4.66840459e-10 4.86670868e-29] [-9.14801947e-43 4.66840459e-10 -5.31094544e-29] [-4.44236760e-30 5.53306382e-29 -4.66840459e-10] [-1.11059190e-30 -5.19988625e-29 4.66840459e-10] [-3.25533869e-09 -3.25533869e-09 -1.14733837e-09] [ 3.25533869e-09 3.25533869e-09 -1.14733837e-09] [ 3.25533869e-09 -3.25533869e-09 1.14733837e-09] [-3.25533869e-09 3.25533869e-09 1.14733837e-09] [-1.14733837e-09 -3.25533869e-09 -3.25533869e-09] [-1.14733837e-09 3.25533869e-09 3.25533869e-09] [ 1.14733837e-09 3.25533869e-09 -3.25533869e-09] [ 1.14733837e-09 -3.25533869e-09 3.25533869e-09] [-3.25533869e-09 -1.14733837e-09 -3.25533869e-09] [ 3.25533869e-09 -1.14733837e-09 3.25533869e-09] [-3.25533869e-09 1.14733837e-09 3.25533869e-09] [ 3.25533869e-09 1.14733837e-09 -3.25533869e-09]] stress = [-4.13484092e-12 -4.13484092e-12 -4.13484092e-12 -2.39429950e-30 -3.68526346e-33 3.07572960e-51] energy per atom = -17.28943626879548 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0