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 15:27:29 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 15:27:30 -8.735989 0.1326 BFGS: 1 15:27:30 -8.736625 0.1468 BFGS: 2 15:27:30 -8.741760 0.2321 BFGS: 3 15:27:30 -8.749331 0.4386 BFGS: 4 15:27:30 -8.758303 0.5668 BFGS: 5 15:27:30 -8.768001 0.6311 BFGS: 6 15:27:30 -8.778167 0.6498 BFGS: 7 15:27:30 -8.788434 0.6300 BFGS: 8 15:27:30 -8.798349 0.5748 BFGS: 9 15:27:30 -8.807368 0.4879 BFGS: 10 15:27:30 -8.814901 0.3728 BFGS: 11 15:27:30 -8.820378 0.2370 BFGS: 12 15:27:30 -8.823507 0.0996 BFGS: 13 15:27:30 -8.824575 0.0109 BFGS: 14 15:27:30 -8.824710 0.0222 BFGS: 15 15:27:30 -8.824799 0.0142 BFGS: 16 15:27:30 -8.824830 0.0025 BFGS: 17 15:27:30 -8.824839 0.0023 BFGS: 18 15:27:30 -8.824842 0.0027 BFGS: 19 15:27:30 -8.824844 0.0013 BFGS: 20 15:27:30 -8.824844 0.0002 BFGS: 21 15:27:30 -8.824845 0.0002 BFGS: 22 15:27:30 -8.824845 0.0001 BFGS: 23 15:27:30 -8.824845 0.0001 BFGS: 24 15:27:30 -8.824845 0.0001 BFGS: 25 15:27:30 -8.824845 0.0001 BFGS: 26 15:27:30 -8.824845 0.0001 BFGS: 27 15:27:30 -8.824845 0.0000 BFGS: 28 15:27:30 -8.824845 0.0000 BFGS: 29 15:27:30 -8.824845 0.0000 BFGS: 30 15:27:30 -8.824845 0.0000 BFGS: 31 15:27:30 -8.824845 0.0000 BFGS: 32 15:27:30 -8.824845 0.0028 BFGS: 33 15:27:30 -8.824845 0.0001 BFGS: 34 15:27:30 -8.824845 0.0001 BFGS: 35 15:27:30 -8.824845 0.0006 BFGS: 36 15:27:30 -8.824845 0.0001 BFGS: 37 15:27:30 -8.824845 0.0001 BFGS: 38 15:27:30 -8.824845 0.0001 BFGS: 39 15:27:30 -8.824845 0.0000 BFGS: 40 15:27:30 -8.824845 0.0000 BFGS: 41 15:27:30 -8.824845 0.0000 BFGS: 42 15:27:30 -8.824845 0.0000 BFGS: 43 15:27:30 -8.824845 0.0000 BFGS: 44 15:27:30 -8.824845 0.0000 BFGS: 45 15:27:30 -8.824845 0.0000 BFGS: 46 15:27:30 -8.824845 0.0000 BFGS: 47 15:27:30 -8.824845 0.0000 BFGS: 48 15:27:30 -8.824845 0.0000 BFGS: 49 15:27:30 -8.824845 0.0000 Minimization converged after 49 steps. Maximum force component: 2.1634436280583746e-09 eV/Angstrom Maximum stress component: 5.553201312103237e-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([[3.6611977789847754, -3.649485283503103e-17, 1.7653818628809821e-37], [-1.8305988894923877, 3.1706902848799783, 2.7389209003076365e-37], [5.079388884506114e-37, 3.3793778601509824e-36, 5.050932817083087]]) forces = [[ 5.73828976e-38 -4.96950455e-38 2.16344363e-09] [-8.60743459e-38 4.96950484e-38 2.16344363e-09] [-1.72148692e-37 4.96950455e-38 -2.16344363e-09] [ 1.14765795e-37 -9.93900953e-38 -2.16344363e-09]] stress = [2.82953747e-14 2.82953747e-14 5.55320131e-11 2.44666212e-40 4.23774216e-40 3.72610242e-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