Sample directory: band/H2BulkGeo/
This example shows how to optimize the geometry, using the GEOOPT key block, including a restart of a previous optimization. It consists of two runs (The example is designed for speed and not for accuracy.)
$ADFBIN/band << eor
Title H2 bulk geometry optimization
Comment
Optimized for speed / Accuracy low
Basis very small
Demonstrates the GeoOpt block
SCF iterations limited to make it faster
End
KSpace 2
Accuracy 3.1
screening
RMadel 9
end
Dependency Basis=1e-8
GeoOpt
Iterations 5
Converge Grad=1e-6
RestartSCF true
End
SCF
Mixing 0.2
Iterations 2
End
Convergence
Degenerate default
End
DIIS
NCycleDamp 0
DiMix 0.5
End
Units
Angle Radian
End
Define
aaa=1
End
ATOMS H
0
aaa
End
Lattice
5.0*aaa 0 0
0 5.0*aaa 0
0 0 5.0*aaa
End
AtomType H
DIRAC H
1 0
VALENCE
1S 1
SubEnd
BasisFunctions
1S 0.69
2P 1.25
SubEnd
FitFunctions
1S 3.16
1S 2.09
1S 1.38
2S 1.50
2P 4.00
2P 2.65
2P 1.75
3D 4.00
3D 2.50
:: 4F 3.00
:: 5G 4.00
SubEnd
End
END INPUT
eor
mv RUNKF H2BulkGeo.runkf
rm Points
Note that the RUNKF file is saved. In the next run we use the result file to continue the geometry optimization
# ----------------------------- second run --------------------------
$ADFBIN/band << eor
Title H2 bulk geometry optimization
Comment
Restarting the geometry optimization
Optimized for speed / Accuracy low
Basis very small
Demonstrates the GeoOpt block
SCF iterations limited to make it faster
End
KSpace 2
Accuracy 3.1
screening
RMadel 9
end
Dependency Basis=1e-8
Restart H2BulkGeo.runkf&
GeometryOptimization
end
GeoOpt
Iterations 5
Converge Grad=1e-6
RestartSCF true
End
SCF
Mixing 0.2
:: Iterations 2
End
Convergence
Degenerate default
End
DIIS
NCycleDamp 0
DiMix 0.5
End
Units
Angle Radian
End
Define
aaa=1
End
ATOMS H
0
aaa
End
Lattice
5.0*aaa 0 0
0 5.0*aaa 0
0 0 5.0*aaa
End
AtomType H
DIRAC H
1 0
VALENCE
1S 1
SubEnd
BasisFunctions
1S 0.69
2P 1.25
SubEnd
FitFunctions
1S 3.16
1S 2.09
1S 1.38
2S 1.50
2P 4.00
2P 2.65
2P 1.75
3D 4.00
3D 2.50
:: 4F 3.00
:: 5G 4.00
SubEnd
End
END INPUT
eor
