Example: Restart the SCF¶
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