[Pw_forum] Non cubic structures
Srijan Kumar Saha
srijan.india at gmail.com
Wed Nov 1 06:26:56 CET 2006
I thought I would try to keep a high informational content
for the postings. But I'm seeing a minor mismatch in the directory
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
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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