The ABINIT Users Mailing List ( CLOSED )

[Fotios Nastos <nastos@physics.utoronto.ca>]

On June 20, 2003 07:26 pm, Kristopher Andersen wrote:
> For example, a simple sum of abs(cg)**2 gives 0.5 instead of 1.0? (Where cg
> are the coefficients in the planewave expansion of the wavefunction.)

I and at least one other user, Norberto Arzate, have independently done the 
same test (for sequential versions 3.4.3 and 4.0.3), and we get numbers very 
close to 1.0 (to about 4-5 decimal places).

If you like, I can send you my crude code.  It was cobbled together using the 
information available on the abinit.org website in the abinis help, at
http://www.abinit.org/ABINIT/Infos_v4.0/abinis_help.htm#wavefctfile
Also, for this task, we set istwfk to 1 for every k-point, to make the 
processing easier.

Cheers,

Fred

> Also, the values seem to fluctuate quite a bit per
> band. I saw numbers between 0.4 and 0.8. Shouldn't the normalization
> be essentially identical between bands? Does anybody know what's
> happening here? From what I can tell, the wavefunction coefficients,
> as read from _WFK, need to be multiplied by a factor of sqrt(2.0 / V),
> where V is the volume of the unit cell. Is this correct?