[Pw_forum] Non cubic structures

degironc degironc at sissa.it
Wed Nov 1 19:49:11 CET 2006

Dear  Srijan,
     thank you for pointing out the inconsistency between the README 
file and the actual script in example03, it is fixed now in  the cvs 
version and will propagate in future releases of the package.
     A problem with documentation is that it is usually outdated unless 
constantly re-checked.
           Stefano de Gironcoli

Srijan Kumar Saha wrote:

>     Dear Users,
>     I thought  I would  try  to keep  a  high informational content
>     for the postings. But I'm seeing a minor mismatch in the directory 
> Example No.3.
>     I don't know whether this forum is the correct place to point out 
> this type of error.
>     But I think this type of error may  confuse other students 
> (Specially them who enjoy
>     to understand every details instead of just runnnig 
> ./run_example03 blindly).
>     Here is the error ::::::
>    It's a part of README file of EXAMPLE No. 03.
>    This example illustrates how to use pw.x to compute the equilibrium
> geometry of a simple molecule, CO, and of an Al (001) slab.
> The calculation proceeds as follows (for the meaning of the cited input
> variables see the appropriate INPUT_* file)
> 1) make a geometry relaxation for CO molecule performing a series of
>    self-consistent calculations and computing the forces on atoms
>    (input=co.rx.in <http://co.rx.in>, output=co.rx.out).
>    The molecule is put in a cubic box of side 12 Bohr.
>    Note that ibrav=0 therefore the Bravais lattice fundamental vectors
>    are read after cards 'CELL_PARAMETERS' (where we also specify the
>    type of symmetry, cubic or hexagonal). The cell parameter is not
>    specified in celldm(1), but deduced from Bravais lattice vectors.
>   But  the input file (run_example) is like
>   ibrav     = 1,
>   celldm(1) = 12.D0,
>   Here ibrav is not 0.
>   If you think this error is not so important please ignore my mail.
>   With best regards,
>   Srijan

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