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 09:24:20 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 09:24:28 -8.735989 0.132586 BFGS: 1 09:24:28 -8.736625 0.146840 BFGS: 2 09:24:28 -8.741760 0.232141 BFGS: 3 09:24:28 -8.749331 0.438552 BFGS: 4 09:24:28 -8.758303 0.566754 BFGS: 5 09:24:28 -8.768001 0.631118 BFGS: 6 09:24:28 -8.778167 0.649832 BFGS: 7 09:24:28 -8.788434 0.629970 BFGS: 8 09:24:28 -8.798349 0.574824 BFGS: 9 09:24:28 -8.807368 0.487885 BFGS: 10 09:24:28 -8.814901 0.372849 BFGS: 11 09:24:28 -8.820378 0.237009 BFGS: 12 09:24:28 -8.823507 0.099590 BFGS: 13 09:24:28 -8.824575 0.010894 BFGS: 14 09:24:28 -8.824710 0.022234 BFGS: 15 09:24:29 -8.824799 0.014215 BFGS: 16 09:24:29 -8.824830 0.002501 BFGS: 17 09:24:29 -8.824839 0.002314 BFGS: 18 09:24:29 -8.824842 0.002667 BFGS: 19 09:24:29 -8.824844 0.001265 BFGS: 20 09:24:29 -8.824844 0.000162 BFGS: 21 09:24:29 -8.824845 0.000170 BFGS: 22 09:24:29 -8.824845 0.000083 BFGS: 23 09:24:29 -8.824845 0.000071 BFGS: 24 09:24:29 -8.824845 0.000133 BFGS: 25 09:24:29 -8.824845 0.000114 BFGS: 26 09:24:30 -8.824845 0.000074 BFGS: 27 09:24:30 -8.824845 0.000033 BFGS: 28 09:24:30 -8.824845 0.000042 BFGS: 29 09:24:30 -8.824845 0.000022 BFGS: 30 09:24:30 -8.824845 0.000001 BFGS: 31 09:24:30 -8.824845 0.000017 BFGS: 32 09:24:30 -8.824845 0.002785 BFGS: 33 09:24:30 -8.824845 0.000119 BFGS: 34 09:24:30 -8.824845 0.000117 BFGS: 35 09:24:30 -8.824845 0.000604 BFGS: 36 09:24:30 -8.824845 0.000084 BFGS: 37 09:24:31 -8.824845 0.000055 BFGS: 38 09:24:31 -8.824845 0.000054 BFGS: 39 09:24:31 -8.824845 0.000000 BFGS: 40 09:24:31 -8.824845 0.000008 BFGS: 41 09:24:31 -8.824845 0.000010 BFGS: 42 09:24:31 -8.824845 0.000012 BFGS: 43 09:24:31 -8.824845 0.000015 BFGS: 44 09:24:31 -8.824845 0.000015 BFGS: 45 09:24:31 -8.824845 0.000011 BFGS: 46 09:24:31 -8.824845 0.000003 BFGS: 47 09:24:32 -8.824845 0.000000 BFGS: 48 09:24:32 -8.824845 0.000000 BFGS: 49 09:24:32 -8.824845 0.000000 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