[Pw_forum] internal error, cannot bracket Ef

[Paolo Giannozzi]

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