本文整理汇总了Python中vasp.Vasp.abort方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.abort方法的具体用法？Python Vasp.abort怎么用？Python Vasp.abort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.abort方法的3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: fcc111
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import abort [as 别名]
from ase.lattice.surface import fcc111
from vasp import Vasp
slab = fcc111('Al', size=(1, 1, 4), vacuum=10.0)
calc = Vasp('surfaces/Al-bandstructure',
xc='PBE',
encut=300,
kpts=[6, 6, 6],
lcharg=True, # you need the charge density
lwave=True, # and wavecar for the restart
atoms=slab)
n, bands, p = calc.get_bandstructure(kpts_path=[(r'$\Gamma$', [0, 0, 0]),
('$K1$', [0.5, 0.0, 0.0]),
('$K1$', [0.5, 0.0, 0.0]),
('$K2$', [0.5, 0.5, 0.0]),
('$K2$', [0.5, 0.5, 0.0]),
(r'$\Gamma$', [0, 0, 0]),
(r'$\Gamma$', [0, 0, 0]),
('$K3$', [0.0, 0.0, 1.0])],
kpts_nintersections=10)
if p is None: calc.abort()
p.savefig('images/Al-slab-bandstructure.png')示例2: BodyCenteredCubic
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import abort [as 别名]
from vasp import Vasp
from ase.lattice.cubic import BodyCenteredCubic
atoms = BodyCenteredCubic(directions=[[1, 0, 0],
[0, 1, 0],
[0, 0, 1]],
size=(1, 1, 1),
symbol='Fe')
NUPDOWNS = [0.0, 2.0, 4.0, 5.0, 6.0, 8.0]
energies = []
for B in NUPDOWNS:
calc = Vasp('bulk/Fe-bcc-fixedmagmom-{0:1.2f}'.format(B),
xc='PBE',
encut=300,
kpts=[4, 4, 4],
ispin=2,
nupdown=B,
atoms=atoms)
energies.append(atoms.get_potential_energy())
if None in energies:
calc.abort()
import matplotlib.pyplot as plt
plt.plot(NUPDOWNS, energies)
plt.xlabel('Total Magnetic Moment')
plt.ylabel('Energy (eV)')
plt.savefig('images/Fe-fixedmagmom.png')示例3: Vasp
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import abort [as 别名]
cell=(10, 10, 10))
calc = Vasp('molecules/O-sp-triplet-{0}'.format(encut),
xc='PBE',
encut=encut,
ismear=0,
ispin=2,
atoms=atoms)
E_O = atoms.get_potential_energy()
# now relaxed O2 dimer
atoms = Atoms([Atom('O', [5, 5, 5], magmom=1),
Atom('O', [6.22, 5, 5], magmom=1)],
cell=(10, 10, 10))
calc = Vasp('molecules/O2-sp-triplet-{0}'.format(encut),
xc='PBE',
encut=encut,
ismear=0,
ispin=2, # turn spin-polarization on
ibrion=2, # this turns relaxation on
nsw=10,
atoms=atoms)
E_O2 = atoms.get_potential_energy()
if None not in (E_O, E_O2):
d = 2*E_O - E_O2
D.append(d)
print('O2 -> 2O encut = {0} D = {1:1.3f} eV'.format(encut, d))
if not D or None in D: calc.abort()
import matplotlib.pyplot as plt
plt.plot(encuts, D)
plt.xlabel('ENCUT (eV)')
plt.ylabel('O$_2$ dissociation energy (eV)')
plt.savefig('images/O2-dissociation-convergence.png')