[Pw_forum] The question about the .xml tag

[Paolo Giannozzi]

Well, no, it actually contains the 5 last elements only,
celldm(2)-celldm(6). Their meaning is documented in the PW/Doc/INPUT_PW.*
files.

Paolo

On Wed, Mar 23, 2016 at 2:22 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>
>


-- 
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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