[Pw_forum] Pw_forum Digest, Vol 19, Issue 51

[Karoly Nemeth]

Hi Baris!

thank you very much for your help! I have forgotten about the metric, you 
are right. Somehow I have missed your previous email, could you please 
resend it to me? Thanks:

Karoly

> Date: Wed, 28 Jan 2009 12:04:09 +0100
> From: "O. Baris Malcioglu" <baris.malcioglu at gmail.com>
> Subject: Re: [Pw_forum] wavefunction coefficients
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> 	<ab42ba5f0901280304n77ffa6e4w9bae8af10f17cf9 at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Dear Karoly,
>
>> the norm of the coefficients vector is not one, but, e.g. 0.87449.
>
> I do not know the intrinsic of pw2casino, but I hope you are making
> sure the changed metric (i.e. S in USPPs) is taken into account in
> your calculation.
>
> For example, In the example I have sent you previously, you will have
> to calculate it separately using init_us* calbec spsi et al.
> Normally, pwscf considers the metric within a reduced superoperator
> like (( H - e S ) * evc = 0 ). Please have a look at PW/regterg.f90
> for details.
>
> O. Baris Malcioglu.
> SISSA CM Sector
>