element(s): ['H'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7459', '2.7159561', '0.10828712'] Parameter values for parameter set 1: ['3.2905', '1.3015955', '0.1624874'] model name: EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 14:34:01 0.000000 0.000000 Minimization converged after 0 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.60828712] [0.66666666 0.33333334 0.10828712] [0.66666666 0.33333334 0.39171288] [0.33333333 0.66666667 0.89171288]] cellpar = Cell([[3.745899999999987, 0.0, 0.0], [-1.8729499999999935, 3.2440445600361167, 0.0], [0.0, 0.0, 10.173699999999998]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]] spacegroup = 194 cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]] ========================================= Step Time Energy fmax BFGS: 0 14:34:02 -8.735989 0.132586 BFGS: 1 14:34:02 -8.736625 0.146840 BFGS: 2 14:34:02 -8.741760 0.232141 BFGS: 3 14:34:02 -8.749331 0.438552 BFGS: 4 14:34:02 -8.758303 0.566754 BFGS: 5 14:34:02 -8.768001 0.631118 BFGS: 6 14:34:02 -8.778167 0.649832 BFGS: 7 14:34:02 -8.788434 0.629970 BFGS: 8 14:34:02 -8.798349 0.574824 BFGS: 9 14:34:02 -8.807368 0.487885 BFGS: 10 14:34:02 -8.814901 0.372849 BFGS: 11 14:34:02 -8.820378 0.237009 BFGS: 12 14:34:02 -8.823507 0.099590 BFGS: 13 14:34:02 -8.824575 0.010894 BFGS: 14 14:34:02 -8.824710 0.022234 BFGS: 15 14:34:02 -8.824799 0.014215 BFGS: 16 14:34:02 -8.824830 0.002501 BFGS: 17 14:34:02 -8.824839 0.002314 BFGS: 18 14:34:02 -8.824842 0.002667 BFGS: 19 14:34:02 -8.824844 0.001265 BFGS: 20 14:34:02 -8.824844 0.000162 BFGS: 21 14:34:02 -8.824845 0.000170 BFGS: 22 14:34:02 -8.824845 0.000083 BFGS: 23 14:34:02 -8.824845 0.000071 BFGS: 24 14:34:02 -8.824845 0.000133 BFGS: 25 14:34:02 -8.824845 0.000114 BFGS: 26 14:34:02 -8.824845 0.000074 BFGS: 27 14:34:02 -8.824845 0.000033 BFGS: 28 14:34:02 -8.824845 0.000042 BFGS: 29 14:34:02 -8.824845 0.000022 BFGS: 30 14:34:02 -8.824845 0.000001 BFGS: 31 14:34:02 -8.824845 0.000017 BFGS: 32 14:34:02 -8.824845 0.002785 BFGS: 33 14:34:02 -8.824845 0.000119 BFGS: 34 14:34:02 -8.824845 0.000117 BFGS: 35 14:34:02 -8.824845 0.000604 BFGS: 36 14:34:02 -8.824845 0.000084 BFGS: 37 14:34:02 -8.824845 0.000055 BFGS: 38 14:34:02 -8.824845 0.000054 BFGS: 39 14:34:02 -8.824845 0.000000 BFGS: 40 14:34:02 -8.824845 0.000008 BFGS: 41 14:34:02 -8.824845 0.000010 BFGS: 42 14:34:02 -8.824845 0.000012 BFGS: 43 14:34:02 -8.824845 0.000015 BFGS: 44 14:34:02 -8.824845 0.000015 BFGS: 45 14:34:02 -8.824845 0.000011 BFGS: 46 14:34:02 -8.824845 0.000003 BFGS: 47 14:34:02 -8.824845 0.000000 BFGS: 48 14:34:02 -8.824845 0.000000 BFGS: 49 14:34:02 -8.824845 0.000000 Minimization converged after 49 steps. Maximum force component: 2.1634085562704112e-09 eV/Angstrom Maximum stress component: 5.5531112836179255e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.67558321] [0.66666666 0.33333334 0.17558321] [0.66666666 0.33333334 0.32441679] [0.33333333 0.66666667 0.82441679]] cellpar = Cell([[3.6611977789839076, 2.4065348731882295e-18, 5.563011797363131e-37], [-1.8305988894919538, 3.170690284879229, -1.75538637248741e-35], [-1.3739460705818443e-35, 6.820476429507453e-35, 5.050932817081178]]) forces = [[ 4.30371672e-38 -7.45425411e-38 2.16340856e-09] [ 3.15605930e-37 -1.49085112e-37 2.16340856e-09] [-4.30371672e-38 -1.24237646e-37 -2.16340856e-09] [-8.60743402e-38 1.49085112e-37 -2.16340856e-09]] stress = [ 2.82948910e-14 2.82948910e-14 5.55311128e-11 -1.12546397e-38 -8.47547478e-40 5.34385607e-30] energy per atom = -2.206211171288639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1