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 16:32:00 -261.759486 8.838340 BFGS: 1 16:32:00 -263.881352 8.298256 BFGS: 2 16:32:01 -265.333696 7.977925 BFGS: 3 16:32:01 -266.773615 7.876083 BFGS: 4 16:32:01 -268.244741 7.807250 BFGS: 5 16:32:01 -269.722706 7.721911 BFGS: 6 16:32:01 -271.189819 7.618965 BFGS: 7 16:32:01 -272.607181 7.494031 BFGS: 8 16:32:01 -273.912161 7.332232 BFGS: 9 16:32:02 -275.043152 7.125137 BFGS: 10 16:32:02 -275.978116 6.865272 BFGS: 11 16:32:02 -276.744467 6.560818 BFGS: 12 16:32:02 -277.386490 6.223278 BFGS: 13 16:32:02 -277.939101 5.864086 BFGS: 14 16:32:02 -278.423654 5.496489 BFGS: 15 16:32:02 -278.853269 5.123615 BFGS: 16 16:32:02 -279.235910 4.754105 BFGS: 17 16:32:02 -279.578014 4.391615 BFGS: 18 16:32:02 -279.884727 4.037862 BFGS: 19 16:32:02 -280.160159 3.693280 BFGS: 20 16:32:02 -280.407537 3.357493 BFGS: 21 16:32:02 -280.629353 3.032717 BFGS: 22 16:32:02 -280.827991 2.722196 BFGS: 23 16:32:02 -281.004673 2.406920 BFGS: 24 16:32:02 -281.160313 2.104236 BFGS: 25 16:32:02 -281.295757 1.794961 BFGS: 26 16:32:02 -281.411609 1.509858 BFGS: 27 16:32:02 -281.508020 1.197737 BFGS: 28 16:32:03 -281.585799 0.924370 BFGS: 29 16:32:03 -281.645017 0.679255 BFGS: 30 16:32:03 -281.687126 0.508378 BFGS: 31 16:32:03 -281.714050 0.619585 BFGS: 32 16:32:03 -281.731126 0.743763 BFGS: 33 16:32:03 -281.745918 0.695941 BFGS: 34 16:32:03 -281.785058 0.674231 BFGS: 35 16:32:03 -281.800660 0.748680 BFGS: 36 16:32:03 -281.807859 0.613824 BFGS: 37 16:32:03 -281.815272 0.320588 BFGS: 38 16:32:03 -281.820174 0.192703 BFGS: 39 16:32:03 -281.822050 0.092369 BFGS: 40 16:32:03 -281.822534 0.074702 BFGS: 41 16:32:03 -281.822708 0.032292 BFGS: 42 16:32:03 -281.822772 0.008906 BFGS: 43 16:32:03 -281.822782 0.002233 BFGS: 44 16:32:03 -281.822782 0.000536 BFGS: 45 16:32:03 -281.822782 0.000052 BFGS: 46 16:32:03 -281.822782 0.000005 BFGS: 47 16:32:03 -281.822782 0.000001 BFGS: 48 16:32:03 -281.822782 0.000000 BFGS: 49 16:32:03 -281.822782 0.000000 BFGS: 50 16:32:03 -281.822782 0.000000 Minimization converged after 50 steps. Maximum force component: 1.4062469628258437e-09 eV/Angstrom Maximum stress component: 3.245391497067304e-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([[5.450678359945289, 2.9376049756260024e-17, 1.3359716589961239e-33], [-2.7253391799726443, 4.720425927570719, 2.6683736726405212e-33], [4.3174686091514744e-33, 1.2465458437922735e-32, 17.1127177239345]]) forces = [[-3.58318922e-31 -2.08196656e-44 -2.85788137e-11] [ 4.92688518e-31 -2.32734967e-31 -2.85788137e-11] [ 5.48675849e-31 -3.29707870e-31 2.85788137e-11] [-3.13529057e-31 2.32734967e-31 2.85788137e-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] [-1.41535176e-25 9.69278515e-10 6.85078345e-43] [-8.39419818e-10 -4.84639258e-10 -2.81240708e-31] [ 8.39419818e-10 -4.84639258e-10 -2.10930531e-31] [ 3.81375996e-26 -9.69278515e-10 -5.62481416e-31] [ 8.39419818e-10 4.84639258e-10 5.62481416e-31] [-8.39419818e-10 4.84639258e-10 1.36795775e-43] [ 3.54790350e-43 1.02435588e-42 1.40624696e-09] [ 3.54790350e-43 1.02435588e-42 1.40624696e-09] [-3.54790350e-43 -1.02435588e-42 -1.40624696e-09] [-3.54790350e-43 -1.02435588e-42 -1.40624696e-09] [-9.84564040e-45 -2.84264768e-44 -3.90241783e-11] [-1.07495677e-30 -6.20626578e-31 -3.90241783e-11] [-2.50823245e-30 6.20626578e-31 3.90241783e-11] [ 9.84564040e-45 2.84264768e-44 3.90241783e-11]] stress = [-2.05421451e-11 -2.05421451e-11 -3.24539150e-11 2.45594993e-42 -1.40954726e-33 -5.26342379e-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