[DFTB-Plus-User] normal modes displacement

[Alessandro Landi]

Hello everyone. 

I need to compute normal mode displacements for some molecules using
DFTB+. 

I tried using the following input "modes_in.hsd" 

Geometry = GenFormat {
<<< "geom.gen"
}

DisplayModes = {
 PlotModes = 1:-1          
 Animate = No               
}

SlaterKosterFiles = Type2FileNames {
    Prefix = "./" #If it is in a different directory, put the path
    Separator = "-"
    Suffix = ".skf"
}

Hessian = {
<<< "hessian.out"
} 

After running I get the attached file "modes.xyz". 

Could you please confirm that the xyz displacements (after the string
"atom_vector") are expressed in Angstroms? 

Thank you for your help, 

Alessandro

-- 

> Alessandro Landi, Ph.D. Student

> Università degli Studi di Salerno 
> Dipartimento di Chimica e Biologia "Adolfo Zambelli"
> Via Giovanni Paolo II, 132 - 84084 Fisciano (SA), Italy
> Phone number +39 089969390
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