[Pw_forum] data-file.xml is replaced by data-file-schema.xml in develop version
pdelugas at sissa.it
Fri Jul 28 09:23:35 CEST 2017
We were trying to avoid redundancy not writing twice the same
information and to avoid, as much as possible, the use of pw jargon in
the names of the tags. Celldm values can be easily recovered anyhow.
The <atomic_structure> element of the input section contains an
attribute bravais_index whose value is equal to ibrav given in input
( in case one sets ibrav = 0 , the attribute will not be written ).
If you need the celldm parameters you can derive them from this
bravais_index attribute and taking from the <cell> section of
<atomic_structure> the vectors <a1>, <a2> and <a3>. With these data
you can derive the celldm values using the subroutine lat2celldm which
is inside the Modules/latgen.f90 file.
Together with the next stable release there will be more tools for
browsing the xml file in fortran and python, which I hope will make
coping with this new data format a little bit easier for everybody.
On 28/07/2017 03:55, balabi wrote:
> Dear Paolo,
> Thank you very much for your explanation.
> I rewrite my postprocessing code. But I found one thing that is
> missing, the 6 celldm numbers. In the old format, celldm is under tag
> "CELL_DIMENSIONS", but I can not find it in new xml format. Though I
> can parse celldm from scf.in file, it would be convenient that it is
> recorded directly in xml file.
> best regards!
> Pw_forum mailing list
> Pw_forum at pwscf.org
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