Cs

PAW-potentials:

name

valence electrons

frozen core electrons

default

9

46

9 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

5s

2

-26.706

2.20

6s

1

-2.085

2.20

5p

6

-13.523

2.00

p

0

13.688

2.00

d

0

0.000

2.00

The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

../_images/Cs.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

E(BCC)-E(FCC) [eV/atom]

PW(ecut=1200)

-0.851

-0.838

0.013

FD(h=0.12,0.12)

-0.847

-0.835

0.012

LCAO(h=0.12,0.12)

-0.785

-0.772

0.013

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.654

0.14

0.529

0.16

1.938

0.19

1.424