Example: Restart the SCF

Download RestartSCF.run

This 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
Title B chain

KSpace 3

Accuracy 4

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   0.00  0.00  0.00
End

BasisDefaults
   BasisType TZ2P
   Core Large
End

END INPUT
eor

mv RUNKF BChain.runkf
rm Points

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

$ADFBIN/band << eor
Title B chain restart

KSpace 3

Accuracy 4

XC
   GGA Becke Perdew
END

UNRESTRICTED

Restart
   File BChain.runkf
   scf
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   0.00  0.00  0.00
End

BasisDefaults
   BasisType TZ2P
   Core Large
End

END INPUT
eor