Sc

PAW-potentials:

name

valence electrons

frozen core electrons

default

11

10

11 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

3s

2

-55.031

2.32

4s

2

-4.183

2.32

3p

6

-33.625

2.42

4p

0

-1.467

2.42

3d

1

-3.233

2.26

d

0

23.979

2.26

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/Sc.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-4.621

-4.570

0.052

FD(h=0.11,0.13)

-4.622

-4.571

0.051

LCAO(h=0.11,0.13)

-4.446

-4.397

0.049

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.330

0.13

0.095

0.17

0.118

0.22

0.670