[Pw_forum] (no subject)

[Vi Vo]

Dear Lorenzo,

Thank you very much.
In LDA+U calculation I also see these warning, so what will be the risk or 
unreliability.

Vi





________________________________
From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Tue, July 26, 2011 12:16:40 AM
Subject: Re: [Pw_forum] (no subject)

In data 26 luglio 2011 alle ore 01:31:57, Vi Vo <vovi47 at yahoo.com> ha  
scritto:
> I was doing a test calculation for CuO and got a message:
> "     WARNING: atomic wfc #  6 for atom type 1 has zero norm
>      WARNING: atomic wfc #  6 for atom type 2 has zero norm
>      WARNING: atomic wfc #  2 for atom type 3 has zero norm
>      WARNING: atomic wfc #  4 for atom type 3 has zero norm
>      WARNING: atomic wfc #  5 for atom type 3 has zero norm
>
> The norm of the wfc is zero.  Why does it happen?  Does it depend on  
> the  pseudo

It is not the wfc, but the atomic wfc. Unless you are doing an lda+U  
calculation yo ucan safely ignore the warning.

best regards

-- 
Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:  http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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