# Example: Properties on a grid¶

```
#!/bin/sh
# 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 in the user documentation (Restarts).
# 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.kf. 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: ==
AMS_JOBNAME=First $AMSBIN/ams <<eor
Task SinglePoint
System
FractionalCoords True
Atoms
Be 0. 0. 0.
Be 0.333333333333 0.333333333333 0.5
O 0. 0. 0.375
O 0.333333333333 0.333333333333 0.875
END
Lattice [Bohr]
5.10 0 0
2.55 4.416729559300 0
0 0 8.328265125462
End
End
Engine Band
Title BeO
NumericalQuality Basic
xc
GGA BP86
end
Basis
Type DZ
Core large
end
EndEngine
eor
# == Second Job: ==
AMS_JOBNAME=Second $AMSBIN/ams <<eor
Task SinglePoint
System
FractionalCoords True
Atoms
Be 0. 0. 0.
Be 0.333333333333 0.333333333333 0.5
O 0. 0. 0.375
O 0.333333333333 0.333333333333 0.875
END
Lattice [Bohr]
5.10 0 0
2.55 4.416729559300 0
0 0 8.328265125462
End
End
Engine Band
Title BeO_restart
Restart
File First.results/band.rkf
DensityPlot
End
Grid
Type Coarse
End
DensityPlot
rho(deformation/fit) ! FITDENSITY_deformation_scf
rho(fit) ! FITDENSITY_total_scf
rho(atoms) ! ATOMIC_density
v(coulomb/atoms) ! ATOMIC_coulombPot
v(coulomb) ! COULOMBPOTENTIAL_scf
vxc[rho(fit)] ! XCPOTENTIAL_scf
X ! Electron Energy Density
X(fit) ! Electron Energy Density, using the fit
End
NumericalQuality Basic
xc
GGA BP86
end
Basis
Type DZ
Core large
end
EndEngine
eor
NSCM=1
export NSCM
echo ""
echo "Begin TOC of tape41"
$AMSBIN/dmpkf -n 1 Second.results/TAPE41 --toc
echo "End TOC of tape41"
```