... magmom, magmoms = self.read_mag(lines=outcar) File "/.local/lib/python3.10/site ...
vasp/vasp.py#L1024-1025, maybe something like: def .... from ase.calculators.vasp import Vasp Vasp.xc_defaults['pw91_0 ...
magmom=1.928), Atom('Cl', [0, 0, d], magmom=0.75)], cell=a) calc = Vasp(prec .... magmom · november · calculation · dimer · submitter · vasp · vasp.at. You also want an ePaper? Increase the reach of your titles. YUMPU ....
... magmom and set magmom.conf like this based on vasp results > > ============= > > MAGMOM = -3.8 3.8 3.8 -3.8 3.8 -3.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ....
MAGMOM in · VASP ). Generally, the lattice distortion is enough to localise the charge in the defect vicinity, with the advantage of less bias as the user does ....