Properties on a grid

Sample directory: band/BeO_tape41/

If we save the RUNKF file of a calculation we can restart it to calculate things on a grid.

In the second run we restart from the file BeO.runkf. We specify to use a regular grid and ask the program to calculate a bunch of properties on that grid.

$ADFBIN/band << eor

Title BeO

Comment
in the "ideal" most symmetric configuration: u=3/8, and c=sqrt(8/3)*a
End

KSpace 3

accuracy 4

Dependency basis=1e-9 fit=1e-8

DIIS
dimix 0.2
ncycledamp 0
end

scf
mixing 0.4
end

xc
gga scf bp86
end

Define
uuu=3/8
aaa=5.10
ccc=sqrt(8/3)*aaa
End

Coordinates Natural

ATOMS Be
0 0 0
1/3 1/3 1/2
END

ATOMS O
0 0 uuu
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

$ADFBIN/band << eor
Title BeO

Comment
in the "ideal" most symmetric configuration: u=3/8, and c=sqrt(8/3)*a
End

Restart BeO.runkf &
DensityPlot
End

Grid
Type Coarse
End

DensityPlot
FITDENSITY_deformation_scf
FITDENSITY_total_scf
ATOMIC_density
ATOMIC_coulombPot
COULOMBPOTENTIAL_multipole_deformation_scf
COULOMBPOTENTIAL_scf
COULOMBPOTENTIAL_shortrange_deformation_scf
XCPOTENTIAL_scf
End

KSpace 3

accuracy 4

Dependency basis=1e-9 fit=1e-8

DIIS
dimix 0.2
ncycledamp 0
end

scf
mixing 0.4
end

xc
gga scf bp86
end

Define
uuu=3/8
aaa=5.10
ccc=sqrt(8/3)*aaa
End

Coordinates Natural

ATOMS Be
0 0 0
1/3 1/3 1/2
END

ATOMS O
0 0 uuu
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