[Pw_forum] The question about the .xml tag

[Valentina Shvets]

Dear Professor Gianozzi,


Thank you very much for explanations.

Let me ask you another question, as I have the problem with calculation of
the band structure for rhombohedral hematite: I received the results of
scf- and plotrho- calculations, but the calculation of plotband gives the
error “Error in routine card_kpoints(2): two occurrences”. I use the script
for scf calculation with the k-point “automatic”, and for the band
structure calculation, I apply the k-path from points of high-symmetry for
R-3C space group (the script is in attached file).

What means this error and how can I eliminate it?


Best regards,

Valentyna Shvets

On Wed, Mar 23, 2016 at 2:25 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160409/62696fb4/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: rhombohehral_hematite_script.docx
Type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
Size: 24287 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160409/62696fb4/attachment.docx>