[Pw_forum] Cannot converge a calculation

[Gabriele Sclauzero]

Dear Shapt,

    I'm sorry, but your problem is far from clear to me.

Il giorno 25/mag/10, alle ore 19:32, Shaptrishi Sharma ha scritto:

> Hi all,
>
> I would like to converge my system but I acn se that if I vary a  
> single parameter also there is a huge variation in result.

Of course if you change a parameter of the calculation, for instance  
the lattice constant of a bulk system, you could see huge variations  
of the total energy.
That said, it depends on which parameter you are speaking of.

> For example, when I kept the cell _parameter as
> 1  0    0
> 1 1.5   0
> 1  0   1.5
>
> the total energy seems to change from 0.087 eV to 0.601 eV .

And so, what are you changing? And how?

Please try to be more clear and provide some sample of the input file  
you are using, just to understand if we are speaking of apples or  
bananas...


Regards,


GS

> Can anybody please advice me ?
>
> Thanks
>
> Shapt
>
> Pune University
> Pune
> India
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
    PH H2 462, Station 3, CH-1015 Lausanne

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