element(s): ['Al', 'U'] AFLOW prototype label: A2B_hP24_194_fgh_ef Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6027', '3.2856301', '0.089841987', '0.62718468', '0.34357231', '0.83724254'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'U', 'U'] representative atom coordinates = [[0.33333333 0.66666667 0.62718468] [0.5 0. 0. ] [0.83724254 0.67448508 0.25 ] [0. 0. 0.08984199] [0.33333333 0.66666667 0.34357231]] spacegroup = 194 cell = [[5.6027, 0, 0], [-2.80135, 4.8520805297831, 0], [0, 0, 18.4084]] ========================================= Step Time Energy fmax BFGS: 0 20:17:46 -261.759486 8.8383 BFGS: 1 20:17:46 -263.881352 8.2983 BFGS: 2 20:17:46 -265.333696 7.9779 BFGS: 3 20:17:46 -266.773615 7.8761 BFGS: 4 20:17:46 -268.244741 7.8073 BFGS: 5 20:17:46 -269.722706 7.7219 BFGS: 6 20:17:46 -271.189819 7.6190 BFGS: 7 20:17:46 -272.607181 7.4940 BFGS: 8 20:17:46 -273.912161 7.3322 BFGS: 9 20:17:46 -275.043152 7.1251 BFGS: 10 20:17:46 -275.978116 6.8653 BFGS: 11 20:17:46 -276.744467 6.5608 BFGS: 12 20:17:46 -277.386490 6.2233 BFGS: 13 20:17:46 -277.939101 5.8641 BFGS: 14 20:17:46 -278.423654 5.4965 BFGS: 15 20:17:46 -278.853269 5.1236 BFGS: 16 20:17:46 -279.235910 4.7541 BFGS: 17 20:17:46 -279.578014 4.3916 BFGS: 18 20:17:46 -279.884727 4.0379 BFGS: 19 20:17:46 -280.160159 3.6933 BFGS: 20 20:17:46 -280.407537 3.3575 BFGS: 21 20:17:46 -280.629353 3.0327 BFGS: 22 20:17:46 -280.827991 2.7222 BFGS: 23 20:17:46 -281.004673 2.4069 BFGS: 24 20:17:46 -281.160313 2.1042 BFGS: 25 20:17:46 -281.295757 1.7950 BFGS: 26 20:17:46 -281.411609 1.5099 BFGS: 27 20:17:46 -281.508020 1.1977 BFGS: 28 20:17:47 -281.585799 0.9244 BFGS: 29 20:17:47 -281.645017 0.6793 BFGS: 30 20:17:47 -281.687126 0.5084 BFGS: 31 20:17:47 -281.714050 0.6196 BFGS: 32 20:17:47 -281.731126 0.7438 BFGS: 33 20:17:47 -281.745918 0.6959 BFGS: 34 20:17:47 -281.785058 0.6742 BFGS: 35 20:17:47 -281.800660 0.7487 BFGS: 36 20:17:47 -281.807859 0.6138 BFGS: 37 20:17:47 -281.815272 0.3206 BFGS: 38 20:17:47 -281.820174 0.1927 BFGS: 39 20:17:47 -281.822050 0.0924 BFGS: 40 20:17:47 -281.822534 0.0747 BFGS: 41 20:17:47 -281.822708 0.0323 BFGS: 42 20:17:47 -281.822772 0.0089 BFGS: 43 20:17:47 -281.822782 0.0022 BFGS: 44 20:17:47 -281.822782 0.0005 BFGS: 45 20:17:47 -281.822782 0.0001 BFGS: 46 20:17:47 -281.822782 0.0000 BFGS: 47 20:17:47 -281.822782 0.0000 BFGS: 48 20:17:47 -281.822782 0.0000 BFGS: 49 20:17:47 -281.822782 0.0000 BFGS: 50 20:17:47 -281.822782 0.0000 Minimization converged after 50 steps. Maximum force component: 1.4062962382814537e-09 eV/Angstrom Maximum stress component: 3.245585148502786e-11 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', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U'] basis = [[3.33333330e-01 6.66666670e-01 6.22453432e-01] [6.66666663e-01 3.33333337e-01 1.22453432e-01] [6.66666663e-01 3.33333337e-01 3.77546568e-01] [3.33333330e-01 6.66666670e-01 8.77546568e-01] [4.99999997e-01 3.33333357e-09 9.64970796e-17] [9.99999997e-01 5.00000003e-01 9.64970796e-17] [4.99999997e-01 5.00000003e-01 9.64970796e-17] [4.99999997e-01 3.33333357e-09 5.00000000e-01] [9.99999997e-01 5.00000003e-01 5.00000000e-01] [4.99999997e-01 5.00000003e-01 5.00000000e-01] [8.14476495e-01 6.28953000e-01 2.50000000e-01] [3.71047000e-01 1.85523505e-01 2.50000000e-01] [8.14476495e-01 1.85523505e-01 2.50000000e-01] [1.85523498e-01 3.71047007e-01 7.50000000e-01] [6.28952993e-01 8.14476502e-01 7.50000000e-01] [1.85523498e-01 8.14476502e-01 7.50000000e-01] [9.99999997e-01 3.33333357e-09 9.66724595e-02] [9.99999997e-01 3.33333357e-09 5.96672459e-01] [9.99999997e-01 3.33333357e-09 9.03327541e-01] [9.99999997e-01 3.33333357e-09 4.03327541e-01] [3.33333330e-01 6.66666670e-01 3.45520946e-01] [6.66666663e-01 3.33333337e-01 8.45520946e-01] [6.66666663e-01 3.33333337e-01 6.54479054e-01] [3.33333330e-01 6.66666670e-01 1.54479054e-01]] cellpar = Cell([[5.450678359945287, 1.2344763312760794e-17, -2.698775462638267e-33], [-2.7253391799726434, 4.720425927570719, -5.401852878339384e-33], [-8.708913641395487e-33, -2.512666948945512e-32, 17.1127177239345]]) forces = [[-2.46344259e-31 -1.93945806e-31 -2.85821033e-11] [-2.23949326e-31 3.87891611e-31 -2.85821033e-11] [ 2.46344259e-31 1.93945806e-31 2.85821033e-11] [-1.34369596e-31 2.32734967e-31 2.85821033e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.00587774e-25 9.69288168e-10 1.40620354e-31] [-8.39428177e-10 -4.84644084e-10 1.40620354e-31] [ 8.39428177e-10 -4.84644084e-10 1.40620354e-31] [ 1.00587774e-25 -9.69288168e-10 -1.40620354e-31] [ 8.39428177e-10 4.84644084e-10 -1.40620354e-31] [-8.39428177e-10 4.84644084e-10 1.40620354e-31] [-8.06217575e-31 1.39640980e-30 1.40629624e-09] [ 1.43327569e-30 -2.06486695e-42 1.40629624e-09] [ 7.15703437e-43 -1.24125316e-30 -1.40629624e-09] [-7.16637844e-31 2.06486857e-42 -1.40629624e-09] [-3.22487030e-30 3.10313289e-30 -3.90686359e-11] [ 3.58318922e-30 -1.24125316e-30 -3.90686359e-11] [ 3.22487030e-30 -3.10313289e-30 3.90686359e-11] [-4.21024733e-30 2.32734967e-30 3.90686359e-11]] stress = [-2.05441579e-11 -2.05441579e-11 -3.24558515e-11 -4.88281494e-33 -2.81909452e-33 -2.65615081e-27] energy per atom = -11.742615918450701 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0