[DFTB-Plus-User] Spin distribution

Aulia Sukma Hutama hutamaaulia at gmail.com
Tue Feb 25 00:54:57 CET 2014


Dear all,

I ran a spin polarized calculation. Is there any way to find the spin
distribution in each atom? I can't find in the detailed.out file. Here is
part of my Hamiltonian block:

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-06
MaxSCCIterations = 150
SpinPolarisation = Colinear{
UnpairedElectrons = 1.0
}
SpinConstants = {
F = {
-0.037 -0.031 -0.031 -0.030
}
C = {
-0.031 -0.025 -0.025 -0.023
}
H = {
-0.072
}
}

Best regards,
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