[Pw_forum] Understanding o/p of projwfc.x

[Paolo Giannozzi]

On Wednesday 30 November 2005 18:10, Mousumi Upadhyay Kahaly wrote:

> 1. What is Lowdin charges?

Modern Quantum Chemistry, A. Szabo and N. Ostlund (Dover, NY 1996)
p. 153; P. O. Loewdin, J. Chem. Phys. 18, 365 (1950) 

> 2. What is the "Spilling Parameter"?

from projwfc.f90:

     ! Sanchez-Portal et al., Sol. State Commun.  95, 685 (1995).
     ! The spilling parameter measures the ability of the basis provided by
     ! the pseudo-atomic wfc to represent the PW eigenstates,
     ! by measuring how much of the subspace of the Hamiltonian
     ! eigenstates falls outside the subspace spanned by the atomic basis

> 3. For each atom, for each 4 states s, p, d, f why only 3 numbers are
> given?

because there are only s,p,d states; but the person who wrote that 
part of the code (me) is lazy and didn't bother to write a more accurate
output format

Paolo
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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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