BSSE

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An empty atom is defined in the STRU file when an element name contains the "empty" suffix, such as "Hempty" in the following example: calculating the molecular formation energy of H$2$O by using the BSSE (Basis Set Superposition Errors) method.

$$ \Delta E(\text{H}2\text{O}) = E(\text{H}2\text{O}) - E(\text{O}) - E(\text{H}^1) - E(\text{H}^2) $$

$E(\text{H}_2\text{O})$

ntype   2

ATOMIC_SPECIES
H    1.008   H_ONCV_PBE-1.0.upf
O    15.9994 O_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
H_gga_8au_60Ry_2s1p.orb
O_gga_6au_60Ry_2s2p1d.orb

LATTICE_CONSTANT
1.889725989

LATTICE_VECTORS
20 0 0
0 20 0
0 0 20

ATOMIC_POSITIONS
Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)

H
0.5
2
0.9584    0.0000  0.0000  0 0 0
-0.2392    0.9281  0.0000  0 0 0

O
0.5
1
0.0000 0.0000 0.0000 0 0 0

$E(\text{O})$

ntype   2

ATOMIC_SPECIES
H_empty    1.008   H_ONCV_PBE-1.0.upf
O        15.9994 O_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
H_gga_8au_60Ry_2s1p.orb
O_gga_6au_60Ry_2s2p1d.orb

LATTICE_CONSTANT
1.889725989

LATTICE_VECTORS
20 0 0
0 20 0
0 0 20

ATOMIC_POSITIONS
Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)

H_empty
0.5
2
0.9584    0.0000  0.0000  0 0 0
-0.2392    0.9281  0.0000  0 0 0

O
0.5
1
0.0000 0.0000 0.0000 0 0 0

$E(\text{H}^1)$

ntype   3

ATOMIC_SPECIES
H            1.008   H_ONCV_PBE-1.0.upf
H_empty_2    1.008   H_ONCV_PBE-1.0.upf
O_empty        15.9994 O_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
H_gga_8au_60Ry_2s1p.orb
H_gga_8au_60Ry_2s1p.orb
O_gga_6au_60Ry_2s2p1d.orb

LATTICE_CONSTANT
1.889725989

LATTICE_VECTORS
20 0 0
0 20 0
0 0 20

ATOMIC_POSITIONS
Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)

H
0.5
1
0.9584    0.0000  0.0000  0 0 0

H_empty_2
0.5
1
-0.2392    0.9281  0.0000  0 0 0

O_empty
0.5
1
0.0000 0.0000 0.0000 0 0 0

$E(\text{H}^2)$

ntype   3

ATOMIC_SPECIES
H_empty_1    1.008   H_ONCV_PBE-1.0.upf
H            1.008   H_ONCV_PBE-1.0.upf
O_empty        15.9994 O_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
H_gga_8au_60Ry_2s1p.orb
H_gga_8au_60Ry_2s1p.orb
O_gga_6au_60Ry_2s2p1d.orb

LATTICE_CONSTANT
1.889725989

LATTICE_VECTORS
20 0 0
0 20 0
0 0 20

ATOMIC_POSITIONS
Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)

H_empty_1
0.5
1
0.9584    0.0000  0.0000  0 0 0

H
0.5
1
-0.2392    0.9281  0.0000  0 0 0

O_empty
0.5
1
0.0000 0.0000 0.0000 0 0 0

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