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.gmi...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@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@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
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