[Pw_forum] The question about the .xml tag

[Paolo Giannozzi]

The tag "qecell" in the current xml input (you are referring to this,
aren't you?) contains what is called "celldm" in the text input. Before
investing time in deciphering the current xml format, however, please note
that it is going to be replaced soon by a new and much improved xml format.

Paolo

On Mon, Mar 21, 2016 at 7:57 PM, Valentina Shvets <
valentinashvets58 at gmail.com> wrote:

> Dear Colleagues,
>
>
> Let me ask you about the tag “qecell”. This tag is used in .xml files
> which participate in calculations of band structure and plotrho. The
> descriptor container “qecell”…. “/qecell” contains the vector row
> consisting of 5 elements. These elements are different for different
> compounds: for AlAs they are (1.414213576 6.00000 0.0 0.0 0.0 ); for Si
> they are (0.0 0.0 0.0 0.0 0.0 ). What do you know about these elements?  I
> need to build these vector-rows for calculations of the band structure of
> iron oxides (wustite, hematite, magnetite) using QE and I’m wondering what
> values should I pass in.
>
>
> Thank you in advance.
> PhD Valentyna Shvets
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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