element(s): ['Fe'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.7691'] Parameter values for parameter set 1: ['3.449'] Parameter values for parameter set 2: ['3.6011'] model name: EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]] ========================================= Step Time Energy fmax BFGS: 0 16:58:06 -15.500333 0.4783 BFGS: 1 16:58:06 -15.509803 0.4456 BFGS: 2 16:58:06 -15.559575 0.2229 BFGS: 3 16:58:06 -15.578512 0.0389 BFGS: 4 16:58:06 -15.579159 0.0015 BFGS: 5 16:58:06 -15.579160 0.0001 BFGS: 6 16:58:06 -15.579160 0.0000 BFGS: 7 16:58:06 -15.579160 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.566393811213e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.35223110e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.10593523e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.6580991108390974, 8.504626905523279e-33, -9.236324347572623e-34], [3.6291958327600344e-33, 3.6580991108390974, 4.0865600957099566e-18], [7.404476998182152e-34, 4.086560095709955e-18, 3.6580991108390974]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 5.56639381e-13 5.56639381e-13 5.56639381e-13 -1.64572442e-31 -9.59485224e-36 -7.86626946e-54] energy per atom = -3.7533684447474847 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]] ========================================= Step Time Energy fmax BFGS: 0 16:58:07 -15.163963 1.2640 BFGS: 1 16:58:07 -15.229567 1.1578 BFGS: 2 16:58:07 -15.380861 0.8579 BFGS: 3 16:58:07 -15.486521 0.5526 BFGS: 4 16:58:07 -15.549014 0.2899 BFGS: 5 16:58:07 -15.576231 0.0820 BFGS: 6 16:58:07 -15.579056 0.0148 BFGS: 7 16:58:07 -15.579160 0.0011 BFGS: 8 16:58:07 -15.579160 0.0000 BFGS: 9 16:58:07 -15.579160 0.0000 BFGS: 10 16:58:07 -15.579160 0.0000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.8848501138568736e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.658099110837183, 1.7282240956281263e-32, -2.7288278651735026e-33], [1.6851329517994275e-32, 3.658099110837183, 1.068262887082909e-17], [-4.472048013540907e-34, 1.0682628870829091e-17, 3.658099110837183]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.88485011e-14 -3.88485011e-14 -3.88485011e-14 3.48611337e-30 3.26224976e-34 -1.98071727e-50] energy per atom = -3.753368444747512 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]] ========================================= Step Time Energy fmax BFGS: 0 16:58:09 -15.555784 0.2625 BFGS: 1 16:58:09 -15.558635 0.2442 BFGS: 2 16:58:09 -15.578687 0.0334 BFGS: 3 16:58:09 -15.579146 0.0056 BFGS: 4 16:58:09 -15.579160 0.0002 BFGS: 5 16:58:09 -15.579160 0.0000 BFGS: 6 16:58:09 -15.579160 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.780952361876299e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.63241903e-35]] cellpar = Cell([[3.658099110780036, -7.58214760451098e-33, 2.1190681521616262e-32], [-7.860853734384362e-33, 3.658099110780036, 1.4510514146992513e-18], [-1.1413127621955545e-32, 1.4510514146992779e-18, 3.658099110780036]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.78095236e-11 -1.78095236e-11 -1.78095236e-11 3.43171800e-28 4.03076353e-59 1.26200384e-59] energy per atom = -3.753368444747562 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0