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 09:24:17 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 09:24:25 -9.387782 0.457583 BFGS: 1 09:24:25 -9.394125 0.147679 BFGS: 2 09:24:25 -9.394689 0.151931 BFGS: 3 09:24:25 -9.406916 0.195596 BFGS: 4 09:24:25 -9.418160 0.239527 BFGS: 5 09:24:26 -9.428721 0.303236 BFGS: 6 09:24:26 -9.438604 0.344661 BFGS: 7 09:24:26 -9.447715 0.365879 BFGS: 8 09:24:26 -9.455918 0.366484 BFGS: 9 09:24:26 -9.463053 0.344479 BFGS: 10 09:24:26 -9.468942 0.297146 BFGS: 11 09:24:26 -9.473401 0.222774 BFGS: 12 09:24:26 -9.476272 0.124504 BFGS: 13 09:24:26 -9.477568 0.017733 BFGS: 14 09:24:26 -9.477762 0.015757 BFGS: 15 09:24:26 -9.477829 0.019926 BFGS: 16 09:24:26 -9.477867 0.010906 BFGS: 17 09:24:26 -9.477881 0.001113 BFGS: 18 09:24:26 -9.477885 0.002595 BFGS: 19 09:24:26 -9.477886 0.002914 BFGS: 20 09:24:27 -9.477887 0.001563 BFGS: 21 09:24:27 -9.477887 0.000291 BFGS: 22 09:24:27 -9.477887 0.000193 BFGS: 23 09:24:27 -9.477888 0.000177 BFGS: 24 09:24:27 -9.477888 0.000027 BFGS: 25 09:24:27 -9.477888 0.000118 BFGS: 26 09:24:27 -9.477888 0.000159 BFGS: 27 09:24:27 -9.477888 0.000094 BFGS: 28 09:24:27 -9.477888 0.000029 BFGS: 29 09:24:27 -9.477888 0.000034 BFGS: 30 09:24:27 -9.477888 0.000013 BFGS: 31 09:24:27 -9.477888 0.000000 BFGS: 32 09:24:27 -9.477887 0.003261 BFGS: 33 09:24:27 -9.477888 0.000003 BFGS: 34 09:24:28 -9.477888 0.000004 BFGS: 35 09:24:28 -9.477888 0.000031 BFGS: 36 09:24:28 -9.477888 0.000315 BFGS: 37 09:24:28 -9.477888 0.000025 BFGS: 38 09:24:28 -9.477888 0.000020 BFGS: 39 09:24:28 -9.477888 0.000005 BFGS: 40 09:24:28 -9.477888 0.000003 BFGS: 41 09:24:28 -9.477888 0.000002 BFGS: 42 09:24:28 -9.477888 0.000001 BFGS: 43 09:24:28 -9.477888 0.000000 BFGS: 44 09:24:28 -9.477888 0.000000 BFGS: 45 09:24:28 -9.477888 0.000000 BFGS: 46 09:24:28 -9.477888 0.000000 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