Restart the SCF

Sample directory: band/RestartSCF/

This very simple example shows how you can continue with an unfinished calculation. It consists of two runs. After the first run the RUNKF file is saved, and the renamed file is used in the second run. The second run is almost a copy for the first, except for the Restart key. You can, however, change more, as long as the basis set remains the same.

# ----------------------------- first run --------------------------

$ADFBIN/band << eor >> $SCM_TESTOUTPUT
Title B chain

KSpace 3

Accuracy 4

Basis
nonorthogonalscfbasis
end

skip dos

XC
GGA Becke Perdew
END

UNRESTRICTED

SCF
 Mixing 0.4
 Iterations 40
End

Convergence
 Degenerate default
End

DIIS
 NCycleDamp 0
 DiMix 0.5
End

Define
ddd=4.0
ccc=1.5
End

Lattice
ddd
End

Atoms B
0
End

BasisDefaults
BasisType TZ2P
Core Large
End

END INPUT
eor

mv RUNKF BChain.runkf
rm Points

rm $SCM_TESTOUTPUT

# ----------------------------- second run --------------------------

$ADFBIN/band << eor >> $SCM_TESTOUTPUT
Title B chain restart

KSpace 3

Accuracy 4

XC
GGA Becke Perdew
END

UNRESTRICTED

Restart BChain.runkf&
scf
end


Basis
nonorthogonalscfbasis
end

SCF
 Mixing 0.4
 Iterations 40
End

Convergence
 Degenerate default
End

DIIS
 NCycleDamp 0
 DiMix 0.5
End

Define
ddd=4.0
zzz=3
End

Lattice
ddd
End

Atoms B
0
End

BasisDefaults
BasisType TZ2P
Core Large
End

END INPUT
eor