[Pw_forum] Non cubic structures

Srijan Kumar Saha srijan.india at gmail.com
Wed Nov 1 06:26:56 CET 2006

    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

    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, 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,
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