- Description
- Options
- Availability
- Examples
Description
This keyword allows you to specify options for Periodic Boundary Conditions jobs. Note PBC is turned on simply by including translation vectors in the input structure, and this keyword is used only to control how PBC calculations are performed. If you do not need any of these options, you do not have to include the keyword to perform a PBC calculation.
Options
GammaOnly
Do just the Γ point (k=0) rather than full k-integration.
NKPoint=N
Do approximately N k-points.
CellRange=N
Go out N Bohr in each direction in setting up image cells.
NCellMin=N
Include at least N cells.
NCellMax=N
Include at most N cells in any part of the calculation.
NCellDFT=N
Include at least N cells in DFT XC quadrature. NCellXC is a synonym for this option.
NCellK=N
Include at least N cells in exact exchange. By default, if exact exchange is included, then this is twice the number of cells used for overlap-related quantities and XC quadrature.
Examples
Periodic systems are specified with a normal molecule specification for the unit cell. The only additional required input are one, two or three translation vectors appended to the molecule specification (with no intervening blank line), indicating the replication direction(s). For example, the following input specifies a one-dimensional PBC single point energy calculation for neoprene:
# PBEPBE/6-31g(d,p)/Auto SCF=Tight
neoprene, -CH2-CH=C(Cl)-CH2- optimized geometry
0 1
C,-1.9267226529,0.4060180273,0.0316702826
H,-2.3523143977,0.9206168644,0.9131400756
H,-1.8372739404,1.1548899113,-0.770750797
C,-0.5737182157,-0.1434584477,0.3762843235
H,-0.5015912465,-0.7653394047,1.2791284293
C,0.5790889876,0.0220081655,-0.3005160849
C,1.9237098673,-0.5258773194,0.0966261209
H,1.772234452,-1.2511397907,0.915962512
H,2.3627869487,-1.0792380182,-0.752511583
Cl,0.6209825739,0.9860944599,-1.7876398696
TV,4.8477468928,0.1714181332,0.5112729831
The final line specifies the translation vector. Note that it specifies TV as the atom symbol.
The following molecule specification could be used for a two-dimensional PBC calculation on a graphite sheet:
0 1 C 0.000000 0.000000 0.000000 C 0.000000 1.429118 0.000000 TV 2.475315 0.000000 0.000000 TV -1.219952 2.133447 0.000000
Here is the molecule specification that could be used for a three-dimensional PBC calculation on gallium arsenide:
0 1 Ga 0.000000 0.000000 0.000000 Ga 0.000000 2.825000 2.825000 Ga 2.825000 0.000000 2.825000 Ga 2.825000 2.825000 0.000000 As 1.412500 1.412500 1.412500 As 1.412500 4.237500 4.237500 As 4.237500 1.412500 4.237500 As 4.237500 4.237500 1.412500 TV 5.650000 0.000000 0.000000 TV 0.000000 5.650000 0.000000 TV 0.000000 0.000000 5.650000
- Description
- Options
- Availability
- Examples
This keyword allows you to specify options for Periodic Boundary Conditions jobs. Note PBC is turned on simply by including translation vectors in the input structure, and this keyword is used only to control how PBC calculations are performed. If you do not need any of these options, you do not have to include the keyword to perform a PBC calculation.
GammaOnly
Do just the Γ point (k=0) rather than full k-integration.
NKPoint=N
Do approximately N k-points.
CellRange=N
Go out N Bohr in each direction in setting up image cells.
NCellMin=N
Include at least N cells.
NCellMax=N
Include at most N cells in any part of the calculation.
NCellDFT=N
Include at least N cells in DFT XC quadrature. NCellXC is a synonym for this option.
NCellK=N
Include at least N cells in exact exchange. By default, if exact exchange is included, then this is twice the number of cells used for overlap-related quantities and XC quadrature.
Periodic systems are specified with a normal molecule specification for the unit cell. The only additional required input are one, two or three translation vectors appended to the molecule specification (with no intervening blank line), indicating the replication direction(s). For example, the following input specifies a one-dimensional PBC single point energy calculation for neoprene:
# PBEPBE/6-31g(d,p)/Auto SCF=Tight
neoprene, -CH2-CH=C(Cl)-CH2- optimized geometry
0 1
C,-1.9267226529,0.4060180273,0.0316702826
H,-2.3523143977,0.9206168644,0.9131400756
H,-1.8372739404,1.1548899113,-0.770750797
C,-0.5737182157,-0.1434584477,0.3762843235
H,-0.5015912465,-0.7653394047,1.2791284293
C,0.5790889876,0.0220081655,-0.3005160849
C,1.9237098673,-0.5258773194,0.0966261209
H,1.772234452,-1.2511397907,0.915962512
H,2.3627869487,-1.0792380182,-0.752511583
Cl,0.6209825739,0.9860944599,-1.7876398696
TV,4.8477468928,0.1714181332,0.5112729831
The final line specifies the translation vector. Note that it specifies TV as the atom symbol.
The following molecule specification could be used for a two-dimensional PBC calculation on a graphite sheet:
0 1 C 0.000000 0.000000 0.000000 C 0.000000 1.429118 0.000000 TV 2.475315 0.000000 0.000000 TV -1.219952 2.133447 0.000000
Here is the molecule specification that could be used for a three-dimensional PBC calculation on gallium arsenide:
0 1 Ga 0.000000 0.000000 0.000000 Ga 0.000000 2.825000 2.825000 Ga 2.825000 0.000000 2.825000 Ga 2.825000 2.825000 0.000000 As 1.412500 1.412500 1.412500 As 1.412500 4.237500 4.237500 As 4.237500 1.412500 4.237500 As 4.237500 4.237500 1.412500 TV 5.650000 0.000000 0.000000 TV 0.000000 5.650000 0.000000 TV 0.000000 0.000000 5.650000
Last updated on: 05 January 2017. [G16 Rev. C.01]
