[Pw_forum] Fermi energy

[Stefano de Gironcoli]

Ben Hope wrote:

>Hi there,
>
>With one input file I get the error 
>
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from cdiaghg : error #        48
>     info =/= 0
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>Whereas with a very similar input file, I get no such error. I cannot see
>why. Can anyone help?
>
>Here are the input files:
>
>1. This gets the error:
>
>
>..............
>ATOMIC_POSITIONS {crystal}
>
>   Co      0.0  0.0  0.0  1  1  1
>
>   Co      4.05  0.0  0.0  1  1  1
>.............
> 
>
>
>2. This gets no error:
>
>.......
>ATOMIC_POSITIONS {crystal}
>
>   Co      0.353333333    0.666666667    0.250000000    1  1  1
>
>   Co      0.666666667    0.333333333    0.750000000    1  1  1
>
>.........
>  
>
atomic positions are givenm in crystal coordinates  therefore
(4.05, 0.0, 0.0) is the same as (0.05, 0.0, 0.0) which looks to me
very close to (0.0,0.0,0.0).
If two atoms overlap strongly the code gets  crazy.

Stefano de Gironcoli