[Pw_forum] internal error, cannot bracket Ef

[Manu Hegde]

Thank you I will have a look

Manu


On Wed, Dec 18, 2013 at 3:12 AM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:

> On Tue, 2013-12-17 at 14:49 -0500, Manu Hegde wrote:
> > Please help me solving this issue. Here is both of my input and output
> > files. Please have a look!
>
> please have a look: which angle has -0.99 as cosine?
>
> >                        cosAC = -0.99
>
> please have a look: if you put 30 atoms into a box 205 a.u.^3,
> what is the average volume per atom? (hint: 1 A^3)
>
> >      unit-cell volume          =     205.5299 (a.u.)^3
> >      number of atoms/cell      =           30
>
> please have a look at the energy: does it look reasonable to you?
>
> >      total energy              =   31516.38208631 Ry
>
> please HAVE A LOOK AT THE INPUT DOCUMENTATION
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
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