[Pw_forum] data-file.xml is replaced by data-file-schema.xml in develop version

Pietro Delugas pdelugas at sissa.it
Fri Jul 28 09:23:35 CEST 2017

Dear Balabi

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.

Pietro  b

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!
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> Pw_forum at pwscf.org
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