[Pw_forum] The question about the .xml tag

[Valentina Shvets]

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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