# Example: Properties on a grid¶

Download BeO_tape41.run

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