Dear Lorenzo, I guess it comes from the pw.x input data description:
'cg' : Conjugate-gradient-like band-by-band diagonalization. Typically slower than 'david' but it uses less memory and is more robust (it seldom fails). Best regards, Malte
diagonalization = 'cg'Don't use CG, it is slow and does not converge "better" than davidson.Why does everyone use CG diagonalization first thing when they have the slightest problem? (It is a serious question, if it is in some tutorial somewhere that tutorial needs to be corrected!)-- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www:http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
-- Malte Sachs Anorganische Chemie, Fluorchemie Philipps-Universität Marburg Hans-Meerwein-Straße 4 35032 Marburg (Paketpost: 35043 Marburg) Tel.: +49 (0)6421 28 - 25 39 5 http://www.uni-marburg.de/fb15/ag-kraus/
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