[Pw_forum] Fermi energy
Stefano de Gironcoli
degironc at sissa.it
Wed Jan 19 16:20:09 CET 2005
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
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