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