seminar:al_eos
アルミニウム結晶の状態方程式(エネルギーの体積依存性)
def get_fcc_unitcell(p): c = [( 0.0, p/2.0, p/2.0), (p/2.0, 0.0, p/2.0), (p/2.0, p/2.0, 0.0)] return c b = 4.05 from ase import Atom, Atoms from ase.calculators.jacapo import Jacapo bulk = Atoms([Atom('Al', (0, 0, 0))], pbc = True) para = {} para.update(kpts = (4, 4, 4)) para.update(nbands = 6) para.update(ft = 0.01) print 'Volume(A^3) Energy(eV)' for fraction in [0.9, 0.95, 1.0, 1.05, 1.1]: ncfile = 'bulkAl_%1.2f.nc' % fraction new_cell = get_fcc_unitcell(b*(fraction**(1./3.))) bulk.set_cell(new_cell, scale_atoms = True) para.update(atoms = bulk) solver = Jacapo(ncfile, **para) vol = bulk.get_volume() eng = bulk.get_potential_energy() print vol, eng
$ python Al_equation_of_state.py Volume(A^3) Energy(eV) 14.946778125 -56.4090488622 15.7771546875 -56.4473195776 16.60753125 -56.4583266527 17.4379078125 -56.4483594784 18.268284375 -56.4233507908 $
seminar/al_eos.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1