In

PAW-potentials:

name

valence electrons

frozen core electrons

default

13

36

13 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

5s

2

-8.203

2.24

5p

1

-2.521

2.35

4d

10

-18.629

2.17

s

0

19.008

2.24

p

0

24.691

2.35

d

0

8.583

2.17

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/In.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-2.766

-2.749

0.017

FD(h=0.12,0.11)

-2.774

-2.756

0.018

LCAO(h=0.12,0.11)

-2.457

-2.442

0.015

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.137

0.14

0.666

0.17

2.518

0.23

3.477