element(s): ['Ce', 'H'] AFLOW prototype label: A2B5_tI28_109_2a_ac Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5114', '2.0353449', '0.99791977', '0.49032025', '0.24199866', '0.25041765', '0.26868063', '0.11894033'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'H', 'H'] representative atom coordinates = [[0. 0. 0.99791977] [0. 0. 0.49032025] [0. 0. 0.24199866] [0.25041765 0.26868063 0.11894033]] spacegroup = 109 cell = [[5.5114, 0, 0], [0, 5.5114, 0], [0, 0, 11.2176]] ========================================= Step Time Energy fmax BFGS: 0 11:36:09 -464.499260 6.5871 BFGS: 1 11:36:09 -465.986025 6.2740 BFGS: 2 11:36:09 -466.924451 5.8072 BFGS: 3 11:36:09 -467.786876 5.3210 BFGS: 4 11:36:09 -468.542589 4.8170 BFGS: 5 11:36:10 -469.193700 4.2992 BFGS: 6 11:36:10 -469.745125 3.7638 BFGS: 7 11:36:10 -470.200876 3.2155 BFGS: 8 11:36:10 -470.564756 2.6597 BFGS: 9 11:36:10 -470.840125 2.0940 BFGS: 10 11:36:10 -471.031492 1.5260 BFGS: 11 11:36:10 -471.144794 0.9636 BFGS: 12 11:36:11 -471.189995 0.4263 BFGS: 13 11:36:11 -471.195188 0.2627 BFGS: 14 11:36:11 -471.201081 0.3600 BFGS: 15 11:36:11 -471.216161 0.4200 BFGS: 16 11:36:11 -471.236652 0.4013 BFGS: 17 11:36:11 -471.255903 0.3107 BFGS: 18 11:36:11 -471.269280 0.1753 BFGS: 19 11:36:11 -471.271790 0.0920 BFGS: 20 11:36:11 -471.272710 0.0468 BFGS: 21 11:36:11 -471.273234 0.0501 BFGS: 22 11:36:11 -471.273873 0.0511 BFGS: 23 11:36:11 -471.274716 0.0488 BFGS: 24 11:36:11 -471.276186 0.0625 BFGS: 25 11:36:11 -471.278019 0.0804 BFGS: 26 11:36:11 -471.279458 0.0654 BFGS: 27 11:36:11 -471.280080 0.0198 BFGS: 28 11:36:11 -471.280118 0.0022 BFGS: 29 11:36:11 -471.280119 0.0009 BFGS: 30 11:36:11 -471.280119 0.0001 BFGS: 31 11:36:11 -471.280119 0.0000 BFGS: 32 11:36:11 -471.280119 0.0000 BFGS: 33 11:36:12 -471.280119 0.0000 BFGS: 34 11:36:12 -471.280119 0.0000 BFGS: 35 11:36:12 -471.280119 0.0000 Minimization converged after 35 steps. Maximum force component: 3.997428832130854e-09 eV/Angstrom Maximum stress component: 4.309078740388635e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 2.92091925e-32 9.98167955e-01] [5.00000000e-01 5.00000000e-01 4.98167955e-01] [0.00000000e+00 5.00000000e-01 2.48167955e-01] [5.00000000e-01 5.24631127e-33 7.48167955e-01] [0.00000000e+00 2.05598685e-33 4.93176349e-01] [5.00000000e-01 5.00000000e-01 9.93176349e-01] [2.68808235e-33 5.00000000e-01 7.43176349e-01] [5.00000000e-01 0.00000000e+00 2.43176349e-01] [0.00000000e+00 8.96835642e-33 2.31967087e-01] [5.00000000e-01 5.00000000e-01 7.31967087e-01] [0.00000000e+00 5.00000000e-01 4.81967087e-01] [5.00000000e-01 4.65078404e-32 9.81967087e-01] [2.50000000e-01 2.55072577e-01 1.20672152e-01] [2.50000000e-01 2.44927423e-01 6.20672152e-01] [7.44927423e-01 7.50000000e-01 3.70672152e-01] [7.55072577e-01 7.50000000e-01 8.70672152e-01] [2.50000000e-01 7.44927423e-01 1.20672152e-01] [2.50000000e-01 7.55072577e-01 6.20672152e-01] [7.44927423e-01 2.50000000e-01 3.70672152e-01] [7.55072577e-01 2.50000000e-01 8.70672152e-01] [7.50000000e-01 7.55072577e-01 6.20672152e-01] [7.50000000e-01 7.44927423e-01 1.20672152e-01] [2.44927423e-01 2.50000000e-01 8.70672152e-01] [2.55072577e-01 2.50000000e-01 3.70672152e-01] [7.50000000e-01 2.44927423e-01 6.20672152e-01] [7.50000000e-01 2.55072577e-01 1.20672152e-01] [2.44927423e-01 7.50000000e-01 8.70672152e-01] [2.55072577e-01 7.50000000e-01 3.70672152e-01]] cellpar = Cell([[5.433105611712898, 3.4934667938116626e-36, 2.9467533396769726e-38], [2.9291272238472948e-37, 5.4331056117128975, 3.185233713252408e-18], [-6.581911987085818e-37, 6.164253582683958e-18, 10.913920329254777]]) forces = [[ 3.21447346e-30 1.44523100e-27 2.55501294e-09] [ 2.14298231e-30 1.44308802e-27 2.55501294e-09] [-1.54086431e-46 1.44094504e-27 2.55501294e-09] [ 5.35745576e-31 1.44201653e-27 2.55501294e-09] [ 2.41074920e-46 -2.25563097e-27 -3.99742883e-09] [-1.07149115e-30 -2.25670246e-27 -3.99742883e-09] [-1.60723673e-30 -2.25563097e-27 -3.99742883e-09] [-1.07149115e-30 -2.25884544e-27 -3.99742883e-09] [ 1.04637808e-31 3.01645891e-29 5.37626454e-11] [-1.67420493e-32 3.04324619e-29 5.37626454e-11] [-2.51130739e-31 3.03654937e-29 5.37626454e-11] [-1.33936394e-31 3.02985255e-29 5.37626454e-11] [-3.94247901e-10 -9.29917864e-10 3.47163646e-10] [ 3.94247901e-10 9.29917864e-10 3.47163646e-10] [ 9.29917864e-10 -3.94247901e-10 3.47163646e-10] [-9.29917864e-10 3.94247901e-10 3.47163646e-10] [-3.94247901e-10 9.29917864e-10 3.47163646e-10] [ 3.94247901e-10 -9.29917864e-10 3.47163646e-10] [ 9.29917864e-10 3.94247901e-10 3.47163646e-10] [-9.29917864e-10 -3.94247901e-10 3.47163646e-10] [-3.94247901e-10 -9.29917864e-10 3.47163646e-10] [ 3.94247901e-10 9.29917864e-10 3.47163646e-10] [ 9.29917864e-10 -3.94247901e-10 3.47163646e-10] [-9.29917864e-10 3.94247901e-10 3.47163646e-10] [-3.94247901e-10 9.29917864e-10 3.47163646e-10] [ 3.94247901e-10 -9.29917864e-10 3.47163646e-10] [ 9.29917864e-10 3.94247901e-10 3.47163646e-10] [-9.29917864e-10 -3.94247901e-10 3.47163646e-10]] stress = [ 4.30907874e-11 4.30907874e-11 3.16882923e-11 3.01453170e-27 3.32591783e-33 -1.84625528e-49] energy per atom = -16.831432814411606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0