[Pw_forum] Error in routine cdiaghg S matrix not positive definite
1009ukumar at gmail.com
Tue Sep 25 13:16:26 CEST 2012
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.
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
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
> On 09/25/2012 10:00 AM, Sonu Kumar wrote:
> In your output, i noticed
> Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
> i think it should be (1100) not (11000)?
> S. Kumar
> Phd Student,Physics Department
> Indian Institute of Technology ,Delhi-110016, India
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