Ca

PAW-potentials:

name

valence electrons

frozen core electrons

default

10

10

10 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

3s

2

-47.086

2.22

4s

2

-3.766

2.22

3p

6

-28.008

2.18

p

0

-0.797

2.18

d

0

0.000

1.77

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/Ca.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-2.028

-1.911

0.117

FD(h=0.11,0.13)

-2.030

-1.914

0.116

LCAO(h=0.11,0.13)

-1.815

-1.791

0.024

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.095

0.13

0.099

0.16

0.794

0.20

0.489