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_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 ==== 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 15:27:30 0.000000 0.0000 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 15:27:31 -9.387782 0.4576 BFGS: 1 15:27:31 -9.394125 0.1477 BFGS: 2 15:27:31 -9.394689 0.1519 BFGS: 3 15:27:31 -9.406916 0.1956 BFGS: 4 15:27:31 -9.418160 0.2395 BFGS: 5 15:27:31 -9.428721 0.3032 BFGS: 6 15:27:31 -9.438604 0.3447 BFGS: 7 15:27:31 -9.447715 0.3659 BFGS: 8 15:27:31 -9.455918 0.3665 BFGS: 9 15:27:31 -9.463053 0.3445 BFGS: 10 15:27:31 -9.468942 0.2971 BFGS: 11 15:27:31 -9.473401 0.2228 BFGS: 12 15:27:31 -9.476272 0.1245 BFGS: 13 15:27:31 -9.477568 0.0177 BFGS: 14 15:27:31 -9.477762 0.0158 BFGS: 15 15:27:31 -9.477829 0.0199 BFGS: 16 15:27:31 -9.477867 0.0109 BFGS: 17 15:27:31 -9.477881 0.0011 BFGS: 18 15:27:31 -9.477885 0.0026 BFGS: 19 15:27:31 -9.477886 0.0029 BFGS: 20 15:27:31 -9.477887 0.0016 BFGS: 21 15:27:31 -9.477887 0.0003 BFGS: 22 15:27:31 -9.477887 0.0002 BFGS: 23 15:27:31 -9.477888 0.0002 BFGS: 24 15:27:31 -9.477888 0.0000 BFGS: 25 15:27:31 -9.477888 0.0001 BFGS: 26 15:27:31 -9.477888 0.0002 BFGS: 27 15:27:31 -9.477888 0.0001 BFGS: 28 15:27:31 -9.477888 0.0000 BFGS: 29 15:27:31 -9.477888 0.0000 BFGS: 30 15:27:31 -9.477888 0.0000 BFGS: 31 15:27:31 -9.477888 0.0000 BFGS: 32 15:27:31 -9.477887 0.0033 BFGS: 33 15:27:31 -9.477888 0.0000 BFGS: 34 15:27:31 -9.477888 0.0000 BFGS: 35 15:27:31 -9.477888 0.0000 BFGS: 36 15:27:31 -9.477888 0.0003 BFGS: 37 15:27:31 -9.477888 0.0000 BFGS: 38 15:27:31 -9.477888 0.0000 BFGS: 39 15:27:31 -9.477888 0.0000 BFGS: 40 15:27:31 -9.477888 0.0000 BFGS: 41 15:27:31 -9.477888 0.0000 BFGS: 42 15:27:31 -9.477888 0.0000 BFGS: 43 15:27:31 -9.477888 0.0000 BFGS: 44 15:27:31 -9.477888 0.0000 BFGS: 45 15:27:31 -9.477888 0.0000 BFGS: 46 15:27:31 -9.477888 0.0000 Minimization converged after 46 steps. Maximum force component: 8.163195934461141e-10 eV/Angstrom Maximum stress component: 2.0773110415633144e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.67661235] [0.66666666 0.33333334 0.17661235] [0.66666666 0.33333334 0.32338765] [0.33333333 0.66666667 0.82338765]] cellpar = Cell([[3.6522105457845058, 1.0154097696682447e-17, 3.036145792684239e-37], [-1.8261052728922529, 3.162907112618811, 3.271696800097059e-37], [2.6513032988875433e-37, 4.713494722900949e-36, 5.038954727865236]]) forces = [[ 7.15525473e-39 1.23932640e-38 -8.16319593e-10] [ 3.57762738e-38 -6.19663248e-38 -8.16319593e-10] [-7.15525473e-39 -1.23932640e-38 8.16319593e-10] [ 5.00867835e-38 -8.67528529e-38 8.16319593e-10]] stress = [-1.42307443e-14 -1.42307443e-14 -2.07731104e-11 -2.95021489e-39 -1.61332268e-47 -1.72219417e-30] energy per atom = -2.369471887756565 =============================================== 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