[Pw_forum] Error in routine cdiaghg S matrix not positive definite

[Sonu Kumar]

Thank you Prof. Stefano de Gironcoli for this information.

But, the confusion arose because there was not
"character" keyword corresponding to vander Waals
functional, like we have SLA, PZ, NOGX, NOGC  for
exchange, correlation terms ....etc.

with regards,
SK
==========================================
S. Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==========================================



On Tue, Sep 25, 2012 at 1:40 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

>   (1 1 0 0 0) is fine, or at least consistent with SLA PZ
>  recently a new level of XC complexity has been added with the van der
> Waals explicitely non local functionals... if this term is absent the fifth
> digit is 0
>
> stefano
>
> On 09/25/2012 10:00 AM, Sonu Kumar wrote:
>
> Hi,
>
> In your output, i noticed
>
>      Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
>
>   i think it should be (1100) not (11000)?
>
>
> regards,
> sk
> ==========================================
> S. Kumar
> Phd Student,Physics Department
> Indian Institute of Technology ,Delhi-110016, India
> web:-http://www.iitd.ac.in/
> ==========================================
>
>
>
>
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