Newer
Older
David Strubbe
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CalculationMode = gs
David Strubbe
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%Coordinates
'O' | 0.000000 | -0.553586 | 0.000000
'H' | 1.429937 | 0.553586 | 0.000000
'H' | -1.429937 | 0.553586 | 0.000000
%
David Strubbe
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Spacing = 0.5
David Strubbe
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ConvRelDens = 8.0e-8
David Strubbe
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BoxShape = parallelepiped
Micael Oliveira
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%LatticeParameters
20 | 20 | 20
%
David Strubbe
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PeriodicDimensions = 3
SCFCalculateDipole = yes
David Strubbe
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%KPointsGrid
David Strubbe
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1 | 1 | 1
%
FilterPotentials = filter_none