Mo.6

PAW-potentials:

name

valence electrons

frozen core electrons

default

14

28

'6'

6

36

14 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

2

-64.307

2.34

5s

1

-4.084

2.34

4p

6

-38.491

2.45

5p

0

-1.044

2.45

4d

5

-3.754

2.45

d

0

23.458

2.45

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/Mo.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-10.862

-11.280

-0.418

FD(h=0.12,0.11)

-10.864

-11.282

-0.418

LCAO(h=0.12,0.11)

-10.289

-10.702

-0.413

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.083

0.14

0.434

0.19

1.009

6 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

5s

1

-4.084

2.80

5p

0

-1.044

2.80

4d

5

-3.754

2.50

s

0

23.128

2.80

p

0

26.167

2.80

d

0

23.458

2.50

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/Mo.6.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-10.408

-10.823

-0.416

FD(h=0.12,0.11)

-10.409

-10.824

-0.416

LCAO(h=0.12,0.11)

-10.116

-10.513

-0.397

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.071

0.14

4.220

0.19

0.885