Pt.10

PAW-potentials:

name

valence electrons

frozen core electrons

default

16

62

'10'

10

68

16 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

6s

1

-5.628

2.47

5p

6

-56.051

2.59

6p

0

-0.845

2.59

5d

9

-6.153

2.47

s

0

21.583

2.47

d

0

21.058

2.47

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/Pt.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-6.470

-6.364

0.106

FD(h=0.11,0.11)

-6.473

-6.366

0.107

LCAO(h=0.11,0.11)

-5.957

-5.858

0.100

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.410

0.14

0.529

0.19

1.462

10 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

6s

1

-5.628

2.50

6p

0

-0.845

2.70

5d

9

-6.153

2.30

s

0

21.583

2.50

p

0

26.366

2.70

d

0

21.058

2.30

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/Pt.10.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-6.076

-5.970

0.106

FD(h=0.11,0.11)

-6.087

-5.978

0.109

LCAO(h=0.11,0.11)

-5.759

-5.687

0.072

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

3.827

0.14

4.167

0.19

1.826