Example: Properties on a grid¶
Saving the RUNKF file of a calculation gives rise to the opportunity to restart from it to calculate properties on a grid, like densities, potentials, or crystal orbitals. Find more details here.
Regarding the following example, in the first run we perform a single-point calculation for a bulk BeO system. After the calculation finished the RUNKF file shall be renamed to BeO.runkf. In the second run we restart from this file. We specify to use a regular grid and ask the program to calculate a bunch of properties on that grid.
First job:
$ADFBIN/band << eor
Title BeO
Comment
in the "ideal" most symmetric configuration: u=3/8, and c=sqrt(8/3)*a
End
DefaultsConvention 2014
NumericalQuality Basic
xc
gga scf bp86
end
Define
uuu=3/8
aaa=5.10
ccc=sqrt(8/3)*aaa
End
Coordinates Fractional
ATOMS
Be 0 0 0
Be 1/3 1/3 1/2
O 0 0 uuu
O 1/3 1/3 uuu+1/2
END
Lattice
aaa 0 0
0.5*aaa 0.5*sqrt(3)*aaa 0
0 0 ccc
End
BasisDefaults
BasisType DZ
Core large
end
end input
eor
mv RUNKF BeO.runkf
Second job:
$ADFBIN/band << eor
DefaultsConvention 2014
Title BeO
Comment
in the "ideal" most symmetric configuration: u=3/8, and c=sqrt(8/3)*a
End
Restart
File BeO.runkf
DensityPlot
End
Grid
Type Coarse
End
DensityPlot
rho(deformation/fit)
rho(fit)
rho(atoms)
v(coulomb/atoms)
v(coulomb)
vxc[rho(fit)]
End
NumericalQuality Basic
xc
gga scf bp86
end
Define
uuu=3/8
aaa=5.10
ccc=sqrt(8/3)*aaa
End
Coordinates Fractional
ATOMS
Be 0 0 0
Be 1/3 1/3 1/2
O 0 0 uuu
O 1/3 1/3 uuu+1/2
END
Lattice
aaa 0 0
0.5*aaa 0.5*sqrt(3)*aaa 0
0 0 ccc
End
BasisDefaults
BasisType DZ
Core large
end
end input
eor