[Pw_forum] The question about the .xml tag

Valentina Shvets valentinashvets58 at gmail.com
Mon Mar 21 19:57:46 CET 2016


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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