[Wien] state normalization problem violates correct spin expectation value :: modified w2w code

[tran at theochem.tuwien.ac.at]

I don't really understand where is the problem. Your values
are so close to 1! Is this accuracy not sufficient?

F. Tran

On Thursday 2017-02-23 15:06, Martin Gmitra wrote:

>Date: Thu, 23 Feb 2017 15:06:17
>From: Martin Gmitra <martin.gmitra at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] state normalization problem violates correct spin
>    expectation value :: modified w2w code
>
> Thank you very much for your advice!
>
> I have changed the parameter LMAX2 to 12 (before was 5) in modules.F
> which leads to improvement in three orders:
>
> <n, K | n, K> = 0.999999992267
> compared to the previous value of 0.999990071859
>
> More hints are very welcome.
>
> Best regards,
> Martin
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>