[Pw_forum] Understanding o/p of projwfc.x

[Gerardo Ballabio]

On 12/02/2005 10:39:09 AM, Mousumi Upadhyay Kahaly wrote:
> I posted this mail two days back but didn't get any reply till now.

Not really, it was answered yesterday by Paolo Giannozzi. You must  
have lost that email somehow.

Gerardo

On 12/01/2005 10:45:49 AM, Paolo Giannozzi wrote:
> 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
> --
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
>