SCM: Examples BAND

Optimizing the geometry

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

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