[Q-e-developers] Error parsing output from pwscf

[Paolo Giannozzi]

Hi

sorry for the very long delay in answering: your message was waiting for
approval, unbeknownst to everybody, due to problems with this mailing
list. I just modified the output format (from f10.6 to f11.6) so that  
in the
unfortunate case of long axis with negative sign, there is still a space
between the components.

I am happy to hear that somebody is maintaining a PWscf output reader.
Note however that the format of output files is subject to quite  
frequent
changes, often depending on the mood of some developer. In the future,
hopefully by the end of the year, it is planned to have a XML output  
file,
with stable and documented syntax, in addition to the human-readable
one. This will be much easier and safer to read.

Best regards

Paolo

> I'm the maintainer for the PWSCF reader for OpenBabel, and I've run
> across a problem in certain pwscf outputs.
>
> When parsing the crystal axes block, it is possible for the values to
> run into each other, e.g.
>
>      crystal axes: (cart. coord. in units of a_0)
>                a(1) = ( 12.349300  0.000000  0.000000 )
>                a(2) = ( -1.547240  3.258450  0.000000 )
>                a(3) = (-10.238900-20.488400 16.770400 )
>
> The a(3) vector's first two elements are read as a single token during
> parsing. Of course, this is fine for human-readability, but makes
> parsing much more difficult. Are there any objections to changing this
> in future releases?

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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222