[DFTB-Plus-User] How to get dipole moment in detailed output?
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Mon Nov 19 13:10:03 CET 2012
Hi all,
Here is my input file and last part of detailed.out file. Please let me know which parameter I will have to add in dftb_in.hsd file to get dipole moment in detailed.output file as given in tutorial.
Input file:
Driver = ConjugateGradient {
LatticeOpt = Yes
MovedAtoms = 1:-1
MaxForceComponent = 1E-3
MaxSteps = 1000
OutputPrefix = "geom.out"
}
Hamiltonian = DFTB {
SCC = Yes
SlaterKosterFiles {
C-C = "C-C.skf"
C-H = "C-H.skf"
H-C = "H-C.skf"
H-H = "H-H.skf"
}
MaxAngularMomentum {
C = "p"
H = "s"
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
KPointsAndWeights = {
1 0 0
0 1 0
0 0 1
0.1 0.1 0.1
}
}
Options {
WriteDetailedXML = Yes
WriteEigenvectors = Yes
}
ParserOptions {
ParserVersion = 4
}
detailed.out file:
Total stress tensor
0.000002236550 -0.000000126114 0.000000015945
-0.000000126113 -0.000002107341 0.000000002658
0.000000015464 0.000000002859 0.000000210158
Total lattice derivs
-0.000482170893 0.000027163685 -0.000003437925
0.000044251466 0.000739148625 -0.000000933023
-0.000009008922 -0.000001660029 -0.000122413283
Maximal derivative component: 0.588397E-03 au
Max force for moved atoms:: 0.588397E-03 au
Volume: 0.663667E+04 au^3
Pressure: 0.113122E-06 au 0.332817E+07 Pa
Geometry converged
Hope for positive response.
Mahesh Bhatt
More information about the DFTB-Plus-User
mailing list