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<p>Dear Balabi<br>
</p>
<p>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. <br>
</p>
<p> 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 ). <br>
</p>
<p>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. <br>
</p>
<p>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. <br>
</p>
<p>Pietro b<br>
</p>
<br>
<div class="moz-cite-prefix">On 28/07/2017 03:55, balabi wrote:<br>
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<blockquote type="cite"
cite="mid:DB317C40-7E84-4132-BD46-5E96EA6AB3E7@qq.com">
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<div>Dear Paolo,</div>
<div> Thank you very much for your explanation. </div>
<div> 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.</div>
<div><br>
</div>
<div>best regards!</div>
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