[Pw_forum] Normalization of the Wave Functions

[Axel Kohlmeyer]

On Fri, Dec 23, 2011 at 10:34 AM, Michele Pisarra
<michelepisarra at yahoo.it> wrote:
> Dear QE users,

dear michele,

> I used QE to calculate the one electron wave functions. In my calculation I
> found out that the one electron wave function are not normalized to unity. I
> searched through the forum and made some checks and I found out that these
> is due to the fact that I used Ultrasoft PseudoPotentials. Unfortunately
> what I have to do with the wave functions is memory and time consuming and
> is very sensitive to the number of plane waves of the basis set, so I can't
> use Norm Conserving PseudoPotential. However I need to enter the one
> electron wave functions in some matrix element calculations and I don't know
> if I have to normalize them or I have to use them as they are given by the
> software.

it is not as simple as that. most likely you will have to re-do
your calculation with norm conserving pseudopotentials.

when using ultra-soft pseudopotentials, you replace part
of the wavefunction with augmentation charges or something
equivalent. so in order to calculate any derivative properties,
you have to recast the calculation in those terms, which
can be far from trivial at times.

i suggest you have a closer look at the papers
describing ultra-soft pseudopotentials or an
equivalent review or text book.

ciao e buon natale,
    axel.

> I take this opportunity to wish everyone a Merry Christmas.
>
> Thank you.
> Michele Pisarra, PhD Student,
> Dipartimento di Fisica, Università della Calabria
> Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.