本文整理汇总了Python中vasp.Vasp.get_ados方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.get_ados方法的具体用法？Python Vasp.get_ados怎么用？Python Vasp.get_ados使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类vasp.Vasp的用法示例。
在下文中一共展示了Vasp.get_ados方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: Atoms
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_ados [as 别名]
b = a / 2.
bulk = Atoms([Atom('Pd', (0.0, 0.0, 0.0))],
cell=[(0, b, b),
(b, 0, b),
(b, b, 0)])
calc = Vasp('bulk/pd-ados',
encut=300,
xc='PBE',
lreal=False,
rwigs={'Pd': 1.5}, # wigner-seitz radii for ados
kpts=[8, 8, 8],
atoms=bulk)
# this runs the calculation
calc.wait(abort=True)
# now get results
energies, ados = calc.get_ados(0, 'd')
# we will select energies in the range of -10, 5
ind = (energies < 5) & (energies > -10)
energies = energies[ind]
dos = ados[ind]
Nstates = np.trapz(dos, energies)
occupied = energies <= 0.0
N_occupied_states = np.trapz(dos[occupied], energies[occupied])
# first moment
ed = np.trapz(energies * dos, energies) / Nstates
# second moment
wd2 = np.trapz(energies**2 * dos, energies) / Nstates
print 'Total # states = {0:1.2f}'.format(Nstates)
print 'number of occupied states = {0:1.2f}'.format(N_occupied_states)
print 'd-band center = {0:1.2f} eV'.format(ed)
print 'd-band width = {0:1.2f} eV'.format(np.sqrt(wd2))示例2: Vasp
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_ados [as 别名]
from vasp import Vasp
from ase.dft.dos import DOS
import matplotlib.pyplot as plt
# get the geometry from another calculation
calc = Vasp('molecules/simple-co')
atoms = calc.get_atoms()
calc = Vasp('molecules/co-ados',
encut=300,
xc='PBE',
rwigs={'C': 1.0, 'O': 1.0}, # these are the cutoff radii for projected states
atoms=atoms)
calc.stop_if(calc.potential_energy is None)
# now get results
dos = DOS(calc)
plt.plot(dos.get_energies(), dos.get_dos() + 10)
energies, c_s = calc.get_ados(0, 's')
_, c_p = calc.get_ados(0, 'p')
_, o_s = calc.get_ados(1, 's')
_, o_p = calc.get_ados(1, 'p')
_, c_d = calc.get_ados(0, 'd')
_, o_d = calc.get_ados(1, 'd')
plt.plot(energies, c_s + 6, energies, o_s + 5)
plt.plot(energies, c_p + 4, energies, o_p + 3)
plt.plot(energies, c_d, energies, o_d + 2)
plt.xlabel('Energy - $E_f$ (eV)')
plt.ylabel('DOS')
plt.legend(['DOS',
'C$_s$', 'O$_s$',
'C$_p$', 'O$_p$',
'C$_d$', 'O$_d$'],
ncol=2, loc='best')