[Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2

[Malte Sachs]

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
>
>
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-- 
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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